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- PDB-7x8x: structural insights into Mycobacterium tuberculosis ClpP1P2 inhib... -

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Basic information

Entry
Database: PDB / ID: 7x8x
Titlestructural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease
Components
  • 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
  • ATP-dependent Clp protease proteolytic subunit 1
  • ATP-dependent Clp protease proteolytic subunit 2
KeywordsHYDROLASE/HYDROLASE INHIBITOR / antimicrobial agents / HYDROLASE-HYDROLASE INHIBITOR complex
Function / homology
Function and homology information


endopeptidase Clp / endopeptidase Clp complex / ATP-dependent peptidase activity / protein quality control for misfolded or incompletely synthesized proteins / ATPase binding / serine-type endopeptidase activity / cytoplasm
Similarity search - Function
ClpP, Ser active site / Endopeptidase Clp serine active site. / ClpP, histidine active site / Endopeptidase Clp histidine active site. / ATP-dependent Clp protease proteolytic subunit / Clp protease proteolytic subunit /Translocation-enhancing protein TepA / Clp protease / 2-enoyl-CoA Hydratase; Chain A, domain 1 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / ClpP/crotonase-like domain superfamily ...ClpP, Ser active site / Endopeptidase Clp serine active site. / ClpP, histidine active site / Endopeptidase Clp histidine active site. / ATP-dependent Clp protease proteolytic subunit / Clp protease proteolytic subunit /Translocation-enhancing protein TepA / Clp protease / 2-enoyl-CoA Hydratase; Chain A, domain 1 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / ClpP/crotonase-like domain superfamily / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
Chem-AI4 / ATP-dependent Clp protease proteolytic subunit 2 / ATP-dependent Clp protease proteolytic subunit 1
Similarity search - Component
Biological speciesMycobacterium tuberculosis CDC1551 (bacteria)
Mycobacterium tuberculosis (bacteria)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.24 Å
AuthorsBao, R. / Luo, Y.F. / Zhu, Y.B. / Yang, Y. / Zhou, Y.Z.
Funding support China, 1items
OrganizationGrant numberCountry
National Natural Science Foundation of China (NSFC)81473253 China
CitationJournal: J.Med.Chem. / Year: 2023
Title: Discovery and Mechanistic Study of Novel Mycobacterium tuberculosis ClpP1P2 Inhibitors
Authors: Yang, Y. / Zhao, N. / Xu, X. / Zhou, Y. / Luo, B. / Zhang, J. / Sui, J. / Huang, J. / Qiu, Z. / Zhang, X. / Zeng, J. / Bai, L. / Bao, R. / Luo, Y.
History
DepositionMar 15, 2022Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Apr 12, 2023Provider: repository / Type: Initial release
Revision 1.1Apr 26, 2023Group: Derived calculations / Category: pdbx_struct_assembly / pdbx_struct_assembly_gen
Revision 1.2Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.3Apr 24, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ATP-dependent Clp protease proteolytic subunit 2
O: ATP-dependent Clp protease proteolytic subunit 2
B: ATP-dependent Clp protease proteolytic subunit 1
P: ATP-dependent Clp protease proteolytic subunit 1
C: ATP-dependent Clp protease proteolytic subunit 2
Q: ATP-dependent Clp protease proteolytic subunit 2
D: ATP-dependent Clp protease proteolytic subunit 1
R: ATP-dependent Clp protease proteolytic subunit 1
F: ATP-dependent Clp protease proteolytic subunit 2
S: ATP-dependent Clp protease proteolytic subunit 2
H: ATP-dependent Clp protease proteolytic subunit 2
T: ATP-dependent Clp protease proteolytic subunit 2
I: ATP-dependent Clp protease proteolytic subunit 1
U: ATP-dependent Clp protease proteolytic subunit 1
J: ATP-dependent Clp protease proteolytic subunit 2
V: ATP-dependent Clp protease proteolytic subunit 2
K: ATP-dependent Clp protease proteolytic subunit 1
W: ATP-dependent Clp protease proteolytic subunit 1
L: ATP-dependent Clp protease proteolytic subunit 2
X: ATP-dependent Clp protease proteolytic subunit 2
M: ATP-dependent Clp protease proteolytic subunit 1
Y: ATP-dependent Clp protease proteolytic subunit 1
N: ATP-dependent Clp protease proteolytic subunit 1
Z: ATP-dependent Clp protease proteolytic subunit 1
E: ATP-dependent Clp protease proteolytic subunit 2
a: ATP-dependent Clp protease proteolytic subunit 2
G: ATP-dependent Clp protease proteolytic subunit 1
b: ATP-dependent Clp protease proteolytic subunit 1
c: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
e: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
f: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
g: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
h: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
i: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
j: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
k: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
l: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
m: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
n: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
o: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
p: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
q: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
r: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
s: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
t: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
u: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
v: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
w: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
x: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
y: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
z: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
0: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
1: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
2: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
3: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
4: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)591,96670
Polymers583,79556
Non-polymers8,17114
Water00
1
A: ATP-dependent Clp protease proteolytic subunit 2
B: ATP-dependent Clp protease proteolytic subunit 1
C: ATP-dependent Clp protease proteolytic subunit 2
D: ATP-dependent Clp protease proteolytic subunit 1
F: ATP-dependent Clp protease proteolytic subunit 2
H: ATP-dependent Clp protease proteolytic subunit 2
I: ATP-dependent Clp protease proteolytic subunit 1
J: ATP-dependent Clp protease proteolytic subunit 2
K: ATP-dependent Clp protease proteolytic subunit 1
L: ATP-dependent Clp protease proteolytic subunit 2
M: ATP-dependent Clp protease proteolytic subunit 1
N: ATP-dependent Clp protease proteolytic subunit 1
E: ATP-dependent Clp protease proteolytic subunit 2
G: ATP-dependent Clp protease proteolytic subunit 1
c: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
e: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
f: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
g: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
h: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
i: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
j: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
k: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
l: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
m: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
n: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
o: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
p: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
q: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)295,98335
Polymers291,89828
Non-polymers4,0867
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
O: ATP-dependent Clp protease proteolytic subunit 2
P: ATP-dependent Clp protease proteolytic subunit 1
Q: ATP-dependent Clp protease proteolytic subunit 2
R: ATP-dependent Clp protease proteolytic subunit 1
S: ATP-dependent Clp protease proteolytic subunit 2
T: ATP-dependent Clp protease proteolytic subunit 2
U: ATP-dependent Clp protease proteolytic subunit 1
V: ATP-dependent Clp protease proteolytic subunit 2
W: ATP-dependent Clp protease proteolytic subunit 1
X: ATP-dependent Clp protease proteolytic subunit 2
Y: ATP-dependent Clp protease proteolytic subunit 1
Z: ATP-dependent Clp protease proteolytic subunit 1
a: ATP-dependent Clp protease proteolytic subunit 2
b: ATP-dependent Clp protease proteolytic subunit 1
r: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
s: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
t: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
u: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
v: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
w: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
x: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
y: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
z: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
0: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
1: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
2: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
3: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
4: 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)295,98335
Polymers291,89828
Non-polymers4,0867
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)207.510, 182.500, 188.700
Angle α, β, γ (deg.)90.000, 95.020, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and ((resid 15 and (name N or name...
d_2ens_1(chain "C" and ((resid 15 and (name N or name...
d_3ens_1(chain "E" and ((resid 15 and (name N or name...
d_4ens_1(chain "F" and ((resid 15 and (name N or name...
d_5ens_1(chain "H" and ((resid 15 and (name N or name...
d_6ens_1(chain "J" and ((resid 15 and (name N or name...
d_7ens_1(chain "L" and ((resid 15 and (name N or name...
d_8ens_1(chain "O" and ((resid 15 and (name N or name...
d_9ens_1(chain "Q" and ((resid 15 and (name N or name...
d_10ens_1(chain "S" and ((resid 15 and (name N or name...
d_11ens_1(chain "T" and ((resid 15 and (name N or name...
d_12ens_1(chain "V" and ((resid 15 and (name N or name...
d_13ens_1(chain "X" and ((resid 15 and (name N or name...
d_14ens_1(chain "a" and ((resid 15 and (name N or name...
d_1ens_2(chain "B" and ((resid 17 and (name N or name...
d_2ens_2(chain "D" and ((resid 17 and (name N or name...
d_3ens_2(chain "G" and ((resid 17 and (name N or name...
d_4ens_2(chain "I" and ((resid 17 and (name N or name...
d_5ens_2(chain "K" and ((resid 17 and (name N or name...
d_6ens_2(chain "M" and ((resid 17 and (name N or name...
d_7ens_2(chain "N" and ((resid 17 and (name N or name...
d_8ens_2(chain "P" and ((resid 17 and (name N or name...
d_9ens_2(chain "R" and ((resid 17 and (name N or name...
d_10ens_2(chain "U" and ((resid 17 and (name N or name...
d_11ens_2(chain "W" and ((resid 17 and (name N or name...
d_12ens_2(chain "Y" and ((resid 17 and (name N or name...
d_13ens_2(chain "Z" and ((resid 17 and (name N or name...
d_14ens_2(chain "b" and ((resid 17 and (name N or name...

NCS domain segments:

Component-ID: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_1ens_1ILEILEARGARGAA15 - 2072 - 194
d_2ens_1ILEILEARGARGCE15 - 2072 - 194
d_3ens_1ILEILEARGARGEY15 - 2072 - 194
d_4ens_1ILEILEARGARGFI15 - 2072 - 194
d_5ens_1ILEILEARGARGHK15 - 2072 - 194
d_6ens_1ILEILEARGARGJO15 - 2072 - 194
d_7ens_1ILEILEARGARGLS15 - 2072 - 194
d_8ens_1ILEILEARGARGOB15 - 2072 - 194
d_9ens_1ILEILEARGARGQF15 - 2072 - 194
d_10ens_1ILEILEARGARGSJ15 - 2072 - 194
d_11ens_1ILEILEARGARGTL15 - 2072 - 194
d_12ens_1ILEILEARGARGVP15 - 2072 - 194
d_13ens_1ILEILEARGARGXT15 - 2072 - 194
d_14ens_1ILEILEARGARGaZ15 - 2072 - 194
d_1ens_2THRTHRTHRTHRBC17 - 1912 - 176
d_2ens_2THRTHRTHRTHRDG17 - 1912 - 176
d_3ens_2THRTHRTHRTHRGAA17 - 1912 - 176
d_4ens_2THRTHRTHRTHRIM17 - 1912 - 176
d_5ens_2THRTHRTHRTHRKQ17 - 1912 - 176
d_6ens_2THRTHRTHRTHRMU17 - 1912 - 176
d_7ens_2THRTHRTHRTHRNW17 - 1912 - 176
d_8ens_2THRTHRTHRTHRPD17 - 1912 - 176
d_9ens_2THRTHRTHRTHRRH17 - 1912 - 176
d_10ens_2THRTHRTHRTHRUN17 - 1912 - 176
d_11ens_2THRTHRTHRTHRWR17 - 1912 - 176
d_12ens_2THRTHRTHRTHRYV17 - 1912 - 176
d_13ens_2THRTHRTHRTHRZX17 - 1912 - 176
d_14ens_2THRTHRTHRTHRbBA17 - 1912 - 176

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(0.952691406108, -0.202521983741, 0.226636119869), (0.17810068318, -0.232255054224, -0.956210090115), (0.246290948633, 0.951337183069, -0.185198090521)-22.1540198577, 90.016615621, 114.613896475
2given(0.93285609393, 0.0636209987293, 0.35458690971), (-0.103814175021, -0.895052214049, 0.433709754549), (0.344966846352, -0.441399935033, -0.828350150764)-34.1404942303, -43.786176049, 174.72976777
3given(0.984592050774, -0.162734698397, 0.063999308515), (0.151836279105, 0.614054586197, -0.77452095486), (0.0867423650847, 0.772304592184, 0.629302295397)-6.51540616241, 73.6089693119, 36.4720150495
4given(0.929068811798, -0.0962992456312, 0.357152065983), (0.0691546211714, -0.903278247982, -0.423445445238), (0.363385169367, 0.418108672492, -0.832548110725)-34.5042346136, 38.2018596556, 176.168357273
5given(0.987315217743, 0.139393299205, 0.0760142680742), (-0.147180864891, 0.6239512309, 0.767478113348), (0.059552110156, -0.768930666312, 0.636552571734)-7.25087997491, -74.0714231088, 33.9784934596
6given(0.957870328377, 0.167151002827, 0.233548659316), (-0.195568682276, -0.215910040687, 0.95662727582), (0.210326709021, -0.961999686374, -0.174124320209)-22.4673283057, -93.0639841066, 111.625725466
7given(0.999727245031, -0.00624559674559, -0.0225039566193), (0.00606638086207, 0.99994941207, -0.00802323654825), (0.0225529280908, 0.00788453059886, 0.999714559068)10.2829148418, -3.88767707785, -94.1159349247
8given(0.946015035794, -0.224207323093, 0.234065435987), (0.182143403953, -0.229597023178, -0.956090470272), (0.268103212306, 0.947109435715, -0.17636435108)-14.667871314, 85.3902311599, 19.4603026755
9given(0.981316662927, -0.185048009784, 0.0526767608715), (0.157133808084, 0.612832554714, -0.774432196025), (0.111025102648, 0.7682405183, 0.630460095981)2.69703781954, 68.8908231037, -58.0158000127
10given(0.920686686385, -0.102175258638, 0.376691175947), (0.0751898826203, -0.900616314174, -0.42806160327), (0.38299152349, 0.422433984387, -0.821502904298)-28.1384221459, 34.0676967744, 80.9133556118
11given(0.986224358625, 0.15525981267, 0.0570605382476), (-0.143349081947, 0.630085069276, 0.763180087646), (0.0825382042467, -0.760846368227, 0.643661594936)2.77347151102, -78.2957117852, -60.883396127
12given(0.952447137713, 0.194493086604, 0.234556792964), (-0.191272757008, -0.217593667581, 0.957114271263), (0.237190181687, -0.956465072594, -0.170045236978)-14.2386804721, -97.9242871099, 16.9306844084
13given(0.924950712871, 0.0783309832718, 0.371927998164), (-0.0979175204759, -0.89639757526, 0.432300296382), (0.36725786301, -0.436274734689, -0.821453600594)-27.5358350216, -48.3657537564, 79.8196217183
14given(0.957501216617, -0.195574216513, 0.211995627341), (0.166107073037, -0.226972142371, -0.959631224416), (0.235796226568, 0.954062038037, -0.184839841792)-20.4188435678, 91.0956709493, 114.974364663
15given(0.933381065347, 0.0746331928978, 0.351040842879), (-0.0894016834997, -0.898949918904, 0.428831414765), (0.347573194937, -0.431646765098, -0.832390499911)-33.4778004858, -43.7290538613, 175.248253307
16given(0.933402147344, -0.0970989040725, 0.345444979933), (0.0641095724169, -0.902077831343, -0.426785132033), (0.353058626941, 0.420508488652, -0.835776415625)-33.1976970195, 38.9822237482, 176.93093314
17given(0.987624283499, 0.138763861261, 0.0730949071522), (-0.145048246071, 0.630838638405, 0.76223593369), (0.0596597096484, -0.763405005946, 0.643159012952)-6.8131157072, -73.388945019, 33.4348163908
18given(0.987080618875, -0.149239290761, 0.0583051107021), (0.139778870068, 0.62421095808, -0.768649820982), (0.0783180651147, 0.766869163486, 0.637007038242)-5.65487156309, 73.5307677123, 35.7440849796
19given(0.960090005889, 0.170258781265, 0.221898913911), (-0.183074725092, -0.217242882289, 0.958795689981), (0.211449345293, -0.961154242303, -0.177402640562)-20.9472331527, -93.8123324748, 112.149687518
20given(0.999626077379, -0.0073918598938, -0.0263261434894), (0.00726704108451, 0.999961911655, -0.00483377205176), (0.026360871336, 0.00464065142871, 0.999641720226)10.6925895725, -4.41583301534, -94.2756970329
21given(0.948840078619, -0.222037513786, 0.224503558276), (0.172248308076, -0.23192118977, -0.957362565646), (0.264637536211, 0.947054330124, -0.181810533856)-13.519292164, 85.8717999083, 20.1156834475
22given(0.921554027809, -0.103550087669, 0.374186521902), (0.0692988889369, -0.904429584954, -0.420956992877), (0.382015494217, 0.413865322543, -0.826304820859)-27.8525687844, 33.4239071702, 81.328742585
23given(0.986350679237, 0.156205133099, 0.0520796885808), (-0.140314041877, 0.631859745655, 0.762276348494), (0.0861644196942, -0.759179305708, 0.645153062896)3.41017351356, -78.2904012175, -61.1561061395
24given(0.983566435528, -0.174211835881, 0.0474057289983), (0.146518843866, 0.616765765839, -0.773390081706), (0.105495475235, 0.767626358542, 0.632155422643)3.48783854212, 69.0997821274, -58.0573020089
25given(0.955202008684, 0.195382169977, 0.222294692382), (-0.179526573424, -0.214613460649, 0.960057952388), (0.235285639257, -0.956957088987, -0.169922917219)-12.8389142622, -98.6943786154, 17.0658456196
26given(0.923561505931, 0.0899230442544, 0.372757281451), (-0.0847809749246, -0.900167938141, 0.427211738409), (0.37396033353, -0.426159042208, -0.82373669318)-27.3888660138, -48.2743797941, 79.9617896571

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Components

#1: Protein
ATP-dependent Clp protease proteolytic subunit 2 / Endopeptidase Clp 2


Mass: 21706.742 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis CDC1551 (bacteria)
Strain: CDC 155 / Gene: clpP2
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: P9WPC2, endopeptidase Clp
#2: Protein
ATP-dependent Clp protease proteolytic subunit 1 / Endopeptidase Clp 1


Mass: 19296.033 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Gene: clpP1
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: P9WPC4, endopeptidase Clp
#3: Protein/peptide ...
4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide


Mass: 348.437 Da / Num. of mol.: 28 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: Chemical
ChemComp-AI4 / 4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide


Mass: 583.653 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C33H34FN5O4 / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.08 Å3/Da / Density % sol: 60.11 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 1.5M ammonium sulphate and 0.1M Mes

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.979 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 10, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 3.24→33.31 Å / Num. obs: 110784 / % possible obs: 99.59 % / Redundancy: 2 % / Biso Wilson estimate: 97.92 Å2 / CC1/2: 0.998 / Net I/σ(I): 9.99
Reflection shellResolution: 3.24→3.356 Å / Num. unique obs: 11044 / CC1/2: 0.7

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
PHENIX1.19.2_4158refinement
XDSdata reduction
XDSdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6IW7

6iw7


Resolution: 3.24→33.31 Å / SU ML: 0.4331 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.0443
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2536 5552 5.02 %
Rwork0.1786 105061 -
obs0.1824 110613 99.7 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 95.85 Å2
Refinement stepCycle: LAST / Resolution: 3.24→33.31 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms39494 0 1302 0 40796
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.022841470
X-RAY DIFFRACTIONf_angle_d2.269856144
X-RAY DIFFRACTIONf_chiral_restr0.0976364
X-RAY DIFFRACTIONf_plane_restr0.01517214
X-RAY DIFFRACTIONf_dihedral_angle_d11.36646004
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS0.644644921019
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS0.548004342847
ens_1d_4AAX-RAY DIFFRACTIONTorsion NCS0.538626883351
ens_1d_5AAX-RAY DIFFRACTIONTorsion NCS0.562772594044
ens_1d_6AAX-RAY DIFFRACTIONTorsion NCS0.565581632308
ens_1d_7AAX-RAY DIFFRACTIONTorsion NCS0.654691205017
ens_1d_8AAX-RAY DIFFRACTIONTorsion NCS0.314087133749
ens_1d_9AAX-RAY DIFFRACTIONTorsion NCS0.623501476516
ens_1d_10AAX-RAY DIFFRACTIONTorsion NCS0.69122741883
ens_1d_11AAX-RAY DIFFRACTIONTorsion NCS0.543701378112
ens_1d_12AAX-RAY DIFFRACTIONTorsion NCS0.558983765131
ens_1d_13AAX-RAY DIFFRACTIONTorsion NCS0.529202067588
ens_1d_14AAX-RAY DIFFRACTIONTorsion NCS0.497137374845
ens_2d_2CBX-RAY DIFFRACTIONTorsion NCS0.549224786462
ens_2d_3CBX-RAY DIFFRACTIONTorsion NCS0.626205762123
ens_2d_4CBX-RAY DIFFRACTIONTorsion NCS0.67164209645
ens_2d_5CBX-RAY DIFFRACTIONTorsion NCS0.733594728967
ens_2d_6CBX-RAY DIFFRACTIONTorsion NCS0.636408136444
ens_2d_7CBX-RAY DIFFRACTIONTorsion NCS0.707996427142
ens_2d_8CBX-RAY DIFFRACTIONTorsion NCS0.326031927601
ens_2d_9CBX-RAY DIFFRACTIONTorsion NCS0.532211284082
ens_2d_10CBX-RAY DIFFRACTIONTorsion NCS0.632557762171
ens_2d_11CBX-RAY DIFFRACTIONTorsion NCS0.764224463223
ens_2d_12CBX-RAY DIFFRACTIONTorsion NCS0.624739063074
ens_2d_13CBX-RAY DIFFRACTIONTorsion NCS0.695026174636
ens_2d_14CBX-RAY DIFFRACTIONTorsion NCS0.653548904593
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.24-3.280.32441650.26473519X-RAY DIFFRACTION99.95
3.28-3.320.32811940.25113488X-RAY DIFFRACTION99.95
3.32-3.360.32071600.25393518X-RAY DIFFRACTION100
3.36-3.40.38091930.26173468X-RAY DIFFRACTION99.97
3.4-3.440.30981920.24823547X-RAY DIFFRACTION99.95
3.44-3.490.33182050.24713449X-RAY DIFFRACTION100
3.49-3.540.32542010.23573518X-RAY DIFFRACTION100
3.54-3.590.31771760.21673458X-RAY DIFFRACTION99.97
3.59-3.650.2911870.21693541X-RAY DIFFRACTION99.97
3.65-3.710.30361990.20033472X-RAY DIFFRACTION99.97
3.71-3.770.27241620.18813526X-RAY DIFFRACTION100
3.77-3.840.26251750.18623534X-RAY DIFFRACTION99.97
3.84-3.910.2641670.19213482X-RAY DIFFRACTION99.81
3.91-3.990.2431950.18273465X-RAY DIFFRACTION99.84
3.99-4.080.24541670.16823525X-RAY DIFFRACTION99.97
4.08-4.180.23282050.15843493X-RAY DIFFRACTION99.95
4.18-4.280.24381810.16713527X-RAY DIFFRACTION99.89
4.28-4.40.23631800.15823472X-RAY DIFFRACTION99.7
4.4-4.520.21651880.14563512X-RAY DIFFRACTION99.65
4.52-4.670.20511720.15553485X-RAY DIFFRACTION99.65
4.67-4.840.20181900.14263526X-RAY DIFFRACTION99.89
4.84-5.030.23621780.16263507X-RAY DIFFRACTION99.92
5.03-5.260.28431790.16893530X-RAY DIFFRACTION99.89
5.26-5.530.23781950.17783517X-RAY DIFFRACTION99.81
5.53-5.880.28511850.18363495X-RAY DIFFRACTION99.78
5.88-6.330.28032010.19473516X-RAY DIFFRACTION99.79
6.33-6.960.26511940.1963503X-RAY DIFFRACTION99.73
6.96-7.960.23571860.173533X-RAY DIFFRACTION99.89
7.96-9.980.23631880.14673522X-RAY DIFFRACTION99.36
9.98-33.310.21451920.16063413X-RAY DIFFRACTION94.87
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
15.4450686776-1.48752556881.986239419191.324997032390.02355343492171.78150523136-0.526957302128-0.4864282307321.08612167255-0.3417961131270.3829245197030.7303837691150.16992482185-0.471128353760.3577855127020.7985913677330.0865657441909-0.1400369186950.9660548130380.1021561171991.009371779643.212-18.22693.4
21.40897332754-1.38800562944-0.5676351534963.7911619477-0.1868965352214.730586081420.172372397497-0.3249464471480.495926233463-0.2769891870880.0007487805659-0.04302206058740.168374813147-0.452074887843-0.1050400318620.628049983234-0.008505192641780.009095318033970.8069209110470.2189167553261.1308769018913.567-26.082110.242
30.949841073732-0.215511137536-0.8844409228433.317381469440.4787047299921.035984616450.004512008366910.0263014767508-0.09759761184310.0361146040539-0.22821019293-0.195912066712-0.371800855599-0.08920087198580.06106329565530.6789906465680.0136263073361-0.1417363539920.5947049424350.1127906978320.8091236147517.936-35.355105.414
42.017048350512.804139847541.53908544682.393774345332.30042464464.28832832387-0.269296981656-0.304376000860.0965905582488-0.248885060445-0.1475855485510.475473828711-0.7856247093660.1689688687950.3407550880150.9604606252790.0356919920146-0.1118193909790.7262353480780.1102731089130.83392050670132.481-29.575122.323
51.998983159231.138479437380.08725297316873.94491435779-0.9991179419075.42081184320.339392158553-0.174156990126-1.140505834820.2193248485830.2814734197540.2870372607970.9688551189590.629247576159-0.5266350259770.6936133834230.115226242912-0.1085583893070.610171501580.05411200121291.0109000989525.232-42.433105.304
63.72494765763-0.30268928136-0.6575839344365.34312550307-3.207522416844.35669353721-0.9968014408061.432715977191.106443940021.4182141844-0.345054740451-0.3380664247480.9016402293490.3824547184170.2530192364121.234675552830.0297084445660.0002019411612810.857031002872-0.1783465121910.63893263461576.78-3.466126.596
73.86563896520.642804396805-1.777600807794.021324605120.08729035301072.095927588120.003502171005360.07523310716930.02396545969760.149923489420.0826848573417-0.6100662514740.1781070388330.274519765551-0.1151610939690.8208535065780.109458910429-0.1013660909280.941490156504-0.09500275620050.74483431734870.706-13.413130.962
82.835233140991.993187217410.6590662553853.574829901811.798710554771.124004136110.176072634464-0.752641965422-0.303979094898-0.04255050395120.0523023136012-0.00284339355760.08722595460630.171727553272-0.1859987938530.8053293996770.184661316357-0.1418900835750.9799926153-0.0078833492320.66290661630965.289-16.282138.18
96.503475870383.909744411853.905418018137.792375111894.404738410485.162118317440.303107220074-1.279894695610.2220488925230.00614299127715-1.056817196110.323267576516-0.48315565681-1.571668036170.455392515080.7214398099220.1967910673890.06433813919230.6161237804160.1268327694250.49955266393150.051-13.824134.444
102.785670321410.7892551353913.176675508663.28928271360.8941747347324.62976318379-0.089774671897-0.715145247507-0.363780595370.55923845196-0.0539877086139-0.2785614870970.136006542230.5448267007310.2083347710591.020621220780.153401622494-0.002114242268551.058617531510.1138146183250.59249927858450.017-27.356133.814
118.50384992881-1.875576002254.133967144866.650582754630.4664716355442.73900998952-0.276999010709-0.4902596540930.2063214257421.93172444971-1.376545715160.2075462014281.34396970402-1.405442061761.524649339191.38161268546-0.219106133842-0.322806999131.083945109020.01845074403270.96974604717148.915-21.223147.007
124.037982705570.166314949971.975631076942.7923952622-0.8532895673044.348663726940.691517421517-0.481115875740.1290638962661.14759126067-0.40117676478-0.0214055214382-0.329588617265-0.488135200656-0.2898191394211.247002857780.143995665944-0.0847523248121.03366984065-0.03371804909820.63439362248856.805-9.594146.707
132.817949843750.113177830781-1.261911450873.434802535532.644882658183.008980707880.746066166804-0.356175142351-0.0815602069548-0.276713901409-0.7812797446750.616024957034-0.504864813824-1.114542352780.6547266824770.744862230310.0725120333632-0.008480635086380.8767762857910.04843601481721.188495128685.75.53681.199
144.881761516882.77560875462-2.13547152175.758241680490.301240586432.91576734420.132850060636-0.167710425905-0.333452692945-0.2597880066180.04900889609380.3872180825250.3363460388110.136460104454-0.1651753674270.609026541706-0.0308282578698-0.1647743530410.6973385582830.1351181112030.7033737562422.765-3.97170.135
152.10468365021-1.674019037352.358030936224.16128841913-0.8453724784611.441704390770.202589901508-0.06495089008790.206806097935-0.678474049623-0.142859500794-0.1384292391540.2285921476390.0672000835153-0.1271169811330.8566693492480.06213879857010.02421748530790.710131416584-0.02049278000530.72021691165542.639-11.72869.018
161.2270172323-0.09766992291340.4048482625173.191952362331.994996400772.42585783637-0.4626746934820.5343436250890.803925207963-0.7772978224730.454868494040.475143463647-1.37907624597-0.188577972438-0.1809458360761.14611185883-0.0109807303278-0.1191522740710.6597584452270.1946005779630.7545541506728.29.50661.277
174.22427037115-0.779305948464-1.617583175324.158195053692.551367039258.179215082510.815420662322-0.7294167797811.91556475915-0.3532480364310.413438359438-0.484251210676-1.475864788120.849551294619-1.307142195461.24257294031-0.258204006679-0.01351008597990.6913943090510.2699261365931.4408945341180.885-17.288105.816
182.69531183082-0.1926204640520.5458438828175.59061925483-1.523179132325.120661674640.0006062536640950.5039720248590.1745307807550.5533432759-0.4615181953320.239370127191-0.4644705598830.7054157301810.5579958660410.741964199433-0.0324261141436-0.1052318089170.907786555852-0.1143718721880.92631284402577.421-17.21894.717
192.45270474526-0.344516674905-1.214512591212.26362292489-0.7915793098984.143562318060.4912352400150.329920604821-0.3234927009320.68654578519-0.182755091367-0.142160889906-0.5579323360130.776886273309-0.4791335580670.7686415211560.0116660900011-0.1424912954360.728340094156-0.1047850390990.80997424916375.916-22.6789.987
205.32084808296-0.3143591455730.1106410674933.995570246020.3417559114873.108757181030.5392329473951.140163301340.0681386131444-0.0590184896317-0.0490381217482-0.5312393404520.08957687338660.121405406888-0.6477848258250.5943523902340.120125404372-0.003813955800310.684217135348-0.0195491884480.92898839593774.954-28.59690.391
213.13899331475-1.82939299528-0.3476801966363.76439549737-2.047574692572.913040152540.04276467749670.0232228100208-0.7089368722610.1492862956920.4064161510960.2959658273940.05738175163040.201576983353-0.2260772302120.56117930045-0.0611137108327-0.03400566064050.553109610921-0.2634400502140.72544584738862.415-28.45690.092
224.21505232318-3.693948620671.545894864646.43288258-1.15649769192.739770113160.4969645439420.734754461216-0.413390463072-0.631221472921-0.134263972584-0.661581992420.04298609929750.623284130956-0.5446649422190.72365840168-0.0214229109798-0.08284379530410.84318888059-0.3259200314560.80766488545561.304-22.84376.001
233.16289943722-2.44867414561-4.002161864174.369513169520.9860182210786.92325647343-0.2050981483281.18233775442-0.633377195114-0.4292069748650.2149097200680.7618310480771.497938884820.2400759126650.3379629043470.852115839626-0.0971771758612-0.1351231634921.00773623901-0.2884663119020.95849282983459.596-35.82380.838
245.80670615434-3.07395309599-0.2273437640952.612567966082.980538863119.333701320110.804068602238-0.0508737809577-0.9012228091980.433037075607-0.383987273681-2.300020248910.691480265356-1.55381377581-0.09803618143410.9581896377420.0321630529457-0.07988557088350.4892918973760.09162384245691.4862304126964.262-39.52491.473
256.314361899890.471190257869-2.123501835984.016105204121.846405155321.997463339950.4095277282350.8332394425860.9922246947270.897891601685-1.0552953591-0.3340482330870.1870981840780.25820752954-0.286428367630.795670935230.0752185273430.08140920928210.783961790186-0.2902568164091.0045363570174.685-38.84893.824
262.834058300120.321896273186-0.1786392395766.286907796980.466093946691.091409919160.319571121548-0.353401336678-0.302638672986-0.1915852117630.103285989630.242788400503-0.126477503948-0.205281796803-0.3952260865960.5467216673110.01530535874-0.04922633334380.691335480170.127655848360.84541234109114.178-20.60485.203
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1768.735541856625.130694121193.155049678028.8548622696-1.977335619073.57844392452-0.4316089788270.366135373183-0.3564886940950.07652268084640.0622827731029-1.09132925936-1.60616993969-0.4837121801530.5975882550741.053938133840.03851657222040.2796023549920.7776434889260.05611578109271.3359491738670.68229.375-14.019
1773.272900553140.5741327074760.1343427497660.978216614925-0.09306606987771.901948411110.676033028546-0.3435666655030.5823104361930.239090556649-0.2511709820110.008747908260710.563242314622-0.113420752222-0.08343550182171.10356937371-0.02332266818190.1978276183730.7545921671190.04703520842440.90645984073377.9318.666-15.616
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 15:39 )A15 - 39
2X-RAY DIFFRACTION2( CHAIN A AND RESID 40:95 )A40 - 95
3X-RAY DIFFRACTION3( CHAIN A AND RESID 96:134 )A96 - 134
4X-RAY DIFFRACTION4( CHAIN A AND RESID 135:172 )A135 - 172
5X-RAY DIFFRACTION5( CHAIN A AND RESID 173:208 )A173 - 208
6X-RAY DIFFRACTION6( CHAIN B AND RESID 16:26 )B16 - 26
7X-RAY DIFFRACTION7( CHAIN B AND RESID 27:70 )B27 - 70
8X-RAY DIFFRACTION8( CHAIN B AND RESID 71:115 )B71 - 115
9X-RAY DIFFRACTION9( CHAIN B AND RESID 116:132 )B116 - 132
10X-RAY DIFFRACTION10( CHAIN B AND RESID 133:158 )B133 - 158
11X-RAY DIFFRACTION11( CHAIN B AND RESID 159:169 )B159 - 169
12X-RAY DIFFRACTION12( CHAIN B AND RESID 170:192 )B170 - 192
13X-RAY DIFFRACTION13( CHAIN C AND RESID 15:38 )C15 - 38
14X-RAY DIFFRACTION14( CHAIN C AND RESID 39:134 )C39 - 134
15X-RAY DIFFRACTION15( CHAIN C AND RESID 135:186 )C135 - 186
16X-RAY DIFFRACTION16( CHAIN C AND RESID 187:210 )C187 - 210
17X-RAY DIFFRACTION17( CHAIN D AND RESID 17:26 )D17 - 26
18X-RAY DIFFRACTION18( CHAIN D AND RESID 27:54 )D27 - 54
19X-RAY DIFFRACTION19( CHAIN D AND RESID 55:82 )D55 - 82
20X-RAY DIFFRACTION20( CHAIN D AND RESID 83:111 )D83 - 111
21X-RAY DIFFRACTION21( CHAIN D AND RESID 112:132 )D112 - 132
22X-RAY DIFFRACTION22( CHAIN D AND RESID 133:158 )D133 - 158
23X-RAY DIFFRACTION23( CHAIN D AND RESID 159:172 )D159 - 172
24X-RAY DIFFRACTION24( CHAIN D AND RESID 173:183 )D173 - 183
25X-RAY DIFFRACTION25( CHAIN D AND RESID 184:191 )D184 - 191
26X-RAY DIFFRACTION26( CHAIN F AND RESID 15:95 )F15 - 95
27X-RAY DIFFRACTION27( CHAIN F AND RESID 96:134 )F96 - 134
28X-RAY DIFFRACTION28( CHAIN F AND RESID 135:172 )F135 - 172
29X-RAY DIFFRACTION29( CHAIN F AND RESID 173:210 )F173 - 210
30X-RAY DIFFRACTION30( CHAIN H AND RESID 15:39 )H15 - 39
31X-RAY DIFFRACTION31( CHAIN H AND RESID 40:66 )H40 - 66
32X-RAY DIFFRACTION32( CHAIN H AND RESID 67:82 )H67 - 82
33X-RAY DIFFRACTION33( CHAIN H AND RESID 83:134 )H83 - 134
34X-RAY DIFFRACTION34( CHAIN H AND RESID 135:172 )H135 - 172
35X-RAY DIFFRACTION35( CHAIN H AND RESID 173:210 )H173 - 210
36X-RAY DIFFRACTION36( CHAIN I AND RESID 17:122 )I17 - 122
37X-RAY DIFFRACTION37( CHAIN I AND RESID 123:191 )I123 - 191
38X-RAY DIFFRACTION38( CHAIN J AND RESID 14:39 )J14 - 39
39X-RAY DIFFRACTION39( CHAIN J AND RESID 40:66 )J40 - 66
40X-RAY DIFFRACTION40( CHAIN J AND RESID 67:134 )J67 - 134
41X-RAY DIFFRACTION41( CHAIN J AND RESID 135:172 )J135 - 172
42X-RAY DIFFRACTION42( CHAIN J AND RESID 173:197 )J173 - 197
43X-RAY DIFFRACTION43( CHAIN J AND RESID 198:208 )J198 - 208
44X-RAY DIFFRACTION44( CHAIN K AND RESID 17:37 )K17 - 37
45X-RAY DIFFRACTION45( CHAIN K AND RESID 38:54 )K38 - 54
46X-RAY DIFFRACTION46( CHAIN K AND RESID 55:92 )K55 - 92
47X-RAY DIFFRACTION47( CHAIN K AND RESID 93:122 )K93 - 122
48X-RAY DIFFRACTION48( CHAIN K AND RESID 123:132 )K123 - 132
49X-RAY DIFFRACTION49( CHAIN K AND RESID 133:158 )K133 - 158
50X-RAY DIFFRACTION50( CHAIN K AND RESID 159:168 )K159 - 168
51X-RAY DIFFRACTION51( CHAIN K AND RESID 169:191 )K169 - 191
52X-RAY DIFFRACTION52( CHAIN L AND RESID 15:38 )L15 - 38
53X-RAY DIFFRACTION53( CHAIN L AND RESID 39:82 )L39 - 82
54X-RAY DIFFRACTION54( CHAIN L AND RESID 83:134 )L83 - 134
55X-RAY DIFFRACTION55( CHAIN L AND RESID 135:172 )L135 - 172
56X-RAY DIFFRACTION56( CHAIN L AND RESID 173:207 )L173 - 207
57X-RAY DIFFRACTION57( CHAIN M AND RESID 16:26 )M16 - 26
58X-RAY DIFFRACTION58( CHAIN M AND RESID 27:54 )M27 - 54
59X-RAY DIFFRACTION59( CHAIN M AND RESID 55:83 )M55 - 83
60X-RAY DIFFRACTION60( CHAIN M AND RESID 84:105 )M84 - 105
61X-RAY DIFFRACTION61( CHAIN M AND RESID 106:115 )M106 - 115
62X-RAY DIFFRACTION62( CHAIN M AND RESID 116:132 )M116 - 132
63X-RAY DIFFRACTION63( CHAIN M AND RESID 133:158 )M133 - 158
64X-RAY DIFFRACTION64( CHAIN M AND RESID 159:169 )M159 - 169
65X-RAY DIFFRACTION65( CHAIN M AND RESID 170:183 )M170 - 183
66X-RAY DIFFRACTION66( CHAIN M AND RESID 184:191 )M184 - 191
67X-RAY DIFFRACTION67( CHAIN N AND RESID 16:26 )N16 - 26
68X-RAY DIFFRACTION68( CHAIN N AND RESID 27:70 )N27 - 70
69X-RAY DIFFRACTION69( CHAIN N AND RESID 71:104 )N71 - 104
70X-RAY DIFFRACTION70( CHAIN N AND RESID 105:122 )N105 - 122
71X-RAY DIFFRACTION71( CHAIN N AND RESID 123:132 )N123 - 132
72X-RAY DIFFRACTION72( CHAIN N AND RESID 133:158 )N133 - 158
73X-RAY DIFFRACTION73( CHAIN N AND RESID 159:172 )N159 - 172
74X-RAY DIFFRACTION74( CHAIN N AND RESID 173:183 )N173 - 183
75X-RAY DIFFRACTION75( CHAIN N AND RESID 184:191 )N184 - 191
76X-RAY DIFFRACTION76( CHAIN E AND RESID 15:25 )E15 - 25
77X-RAY DIFFRACTION77( CHAIN E AND RESID 26:82 )E26 - 82
78X-RAY DIFFRACTION78( CHAIN E AND RESID 83:134 )E83 - 134
79X-RAY DIFFRACTION79( CHAIN E AND RESID 135:172 )E135 - 172
80X-RAY DIFFRACTION80( CHAIN E AND RESID 173:207 )E173 - 207
81X-RAY DIFFRACTION81( CHAIN G AND RESID 16:26 )G16 - 26
82X-RAY DIFFRACTION82( CHAIN G AND RESID 27:54 )G27 - 54
83X-RAY DIFFRACTION83( CHAIN G AND RESID 55:104 )G55 - 104
84X-RAY DIFFRACTION84( CHAIN G AND RESID 105:122 )G105 - 122
85X-RAY DIFFRACTION85( CHAIN G AND RESID 123:158 )G123 - 158
86X-RAY DIFFRACTION86( CHAIN G AND RESID 159:169 )G159 - 169
87X-RAY DIFFRACTION87( CHAIN G AND RESID 170:191 )G170 - 191
88X-RAY DIFFRACTION88( CHAIN O AND RESID 15:39 )O15 - 39
89X-RAY DIFFRACTION89( CHAIN O AND RESID 40:82 )O40 - 82
90X-RAY DIFFRACTION90( CHAIN O AND RESID 83:117 )O83 - 117
91X-RAY DIFFRACTION91( CHAIN O AND RESID 118:134 )O118 - 134
92X-RAY DIFFRACTION92( CHAIN O AND RESID 135:172 )O135 - 172
93X-RAY DIFFRACTION93( CHAIN O AND RESID 173:197 )O173 - 197
94X-RAY DIFFRACTION94( CHAIN O AND RESID 198:208 )O198 - 208
95X-RAY DIFFRACTION95( CHAIN P AND RESID 16:26 )P16 - 26
96X-RAY DIFFRACTION96( CHAIN P AND RESID 27:37 )P27 - 37
97X-RAY DIFFRACTION97( CHAIN P AND RESID 38:54 )P38 - 54
98X-RAY DIFFRACTION98( CHAIN P AND RESID 55:92 )P55 - 92
99X-RAY DIFFRACTION99( CHAIN P AND RESID 93:115 )P93 - 115
100X-RAY DIFFRACTION100( CHAIN P AND RESID 116:132 )P116 - 132
101X-RAY DIFFRACTION101( CHAIN P AND RESID 133:158 )P133 - 158
102X-RAY DIFFRACTION102( CHAIN P AND RESID 159:169 )P159 - 169
103X-RAY DIFFRACTION103( CHAIN P AND RESID 170:183 )P170 - 183
104X-RAY DIFFRACTION104( CHAIN P AND RESID 184:192 )P184 - 192
105X-RAY DIFFRACTION105( CHAIN Q AND RESID 15:38 )Q15 - 38
106X-RAY DIFFRACTION106( CHAIN Q AND RESID 39:134 )Q39 - 134
107X-RAY DIFFRACTION107( CHAIN Q AND RESID 135:186 )Q135 - 186
108X-RAY DIFFRACTION108( CHAIN Q AND RESID 187:210 )Q187 - 210
109X-RAY DIFFRACTION109( CHAIN R AND RESID 17:26 )R17 - 26
110X-RAY DIFFRACTION110( CHAIN R AND RESID 27:54 )R27 - 54
111X-RAY DIFFRACTION111( CHAIN R AND RESID 55:82 )R55 - 82
112X-RAY DIFFRACTION112( CHAIN R AND RESID 83:111 )R83 - 111
113X-RAY DIFFRACTION113( CHAIN R AND RESID 112:132 )R112 - 132
114X-RAY DIFFRACTION114( CHAIN R AND RESID 133:158 )R133 - 158
115X-RAY DIFFRACTION115( CHAIN R AND RESID 159:172 )R159 - 172
116X-RAY DIFFRACTION116( CHAIN R AND RESID 173:183 )R173 - 183
117X-RAY DIFFRACTION117( CHAIN R AND RESID 184:191 )R184 - 191
118X-RAY DIFFRACTION118( CHAIN S AND RESID 15:95 )S15 - 95
119X-RAY DIFFRACTION119( CHAIN S AND RESID 96:134 )S96 - 134
120X-RAY DIFFRACTION120( CHAIN S AND RESID 135:172 )S135 - 172
121X-RAY DIFFRACTION121( CHAIN S AND RESID 173:210 )S173 - 210
122X-RAY DIFFRACTION122( CHAIN T AND RESID 15:39 )T15 - 39
123X-RAY DIFFRACTION123( CHAIN T AND RESID 40:66 )T40 - 66
124X-RAY DIFFRACTION124( CHAIN T AND RESID 67:82 )T67 - 82
125X-RAY DIFFRACTION125( CHAIN T AND RESID 83:134 )T83 - 134
126X-RAY DIFFRACTION126( CHAIN T AND RESID 135:172 )T135 - 172
127X-RAY DIFFRACTION127( CHAIN T AND RESID 173:210 )T173 - 210
128X-RAY DIFFRACTION128( CHAIN U AND RESID 17:122 )U17 - 122
129X-RAY DIFFRACTION129( CHAIN U AND RESID 123:191 )U123 - 191
130X-RAY DIFFRACTION130( CHAIN V AND RESID 14:39 )V14 - 39
131X-RAY DIFFRACTION131( CHAIN V AND RESID 40:66 )V40 - 66
132X-RAY DIFFRACTION132( CHAIN V AND RESID 67:134 )V67 - 134
133X-RAY DIFFRACTION133( CHAIN V AND RESID 135:172 )V135 - 172
134X-RAY DIFFRACTION134( CHAIN V AND RESID 173:197 )V173 - 197
135X-RAY DIFFRACTION135( CHAIN V AND RESID 198:208 )V198 - 208
136X-RAY DIFFRACTION136( CHAIN W AND RESID 17:37 )W17 - 37
137X-RAY DIFFRACTION137( CHAIN W AND RESID 38:54 )W38 - 54
138X-RAY DIFFRACTION138( CHAIN W AND RESID 55:104 )W55 - 104
139X-RAY DIFFRACTION139( CHAIN W AND RESID 105:132 )W105 - 132
140X-RAY DIFFRACTION140( CHAIN W AND RESID 133:158 )W133 - 158
141X-RAY DIFFRACTION141( CHAIN W AND RESID 159:168 )W159 - 168
142X-RAY DIFFRACTION142( CHAIN W AND RESID 169:191 )W169 - 191
143X-RAY DIFFRACTION143( CHAIN X AND RESID 15:38 )X15 - 38
144X-RAY DIFFRACTION144( CHAIN X AND RESID 39:82 )X39 - 82
145X-RAY DIFFRACTION145( CHAIN X AND RESID 83:134 )X83 - 134
146X-RAY DIFFRACTION146( CHAIN X AND RESID 135:172 )X135 - 172
147X-RAY DIFFRACTION147( CHAIN X AND RESID 173:207 )X173 - 207
148X-RAY DIFFRACTION148( CHAIN Y AND RESID 16:26 )Y16 - 26
149X-RAY DIFFRACTION149( CHAIN Y AND RESID 27:54 )Y27 - 54
150X-RAY DIFFRACTION150( CHAIN Y AND RESID 55:105 )Y55 - 105
151X-RAY DIFFRACTION151( CHAIN Y AND RESID 106:115 )Y106 - 115
152X-RAY DIFFRACTION152( CHAIN Y AND RESID 116:132 )Y116 - 132
153X-RAY DIFFRACTION153( CHAIN Y AND RESID 133:158 )Y133 - 158
154X-RAY DIFFRACTION154( CHAIN Y AND RESID 159:169 )Y159 - 169
155X-RAY DIFFRACTION155( CHAIN Y AND RESID 170:183 )Y170 - 183
156X-RAY DIFFRACTION156( CHAIN Y AND RESID 184:191 )Y184 - 191
157X-RAY DIFFRACTION157( CHAIN Z AND RESID 16:26 )Z16 - 26
158X-RAY DIFFRACTION158( CHAIN Z AND RESID 27:70 )Z27 - 70
159X-RAY DIFFRACTION159( CHAIN Z AND RESID 71:104 )Z71 - 104
160X-RAY DIFFRACTION160( CHAIN Z AND RESID 105:122 )Z105 - 122
161X-RAY DIFFRACTION161( CHAIN Z AND RESID 123:132 )Z123 - 132
162X-RAY DIFFRACTION162( CHAIN Z AND RESID 133:158 )Z133 - 158
163X-RAY DIFFRACTION163( CHAIN Z AND RESID 159:169 )Z159 - 169
164X-RAY DIFFRACTION164( CHAIN Z AND RESID 170:183 )Z170 - 183
165X-RAY DIFFRACTION165( CHAIN Z AND RESID 184:191 )Z184 - 191
166X-RAY DIFFRACTION166( CHAIN a AND RESID 15:25 )a15 - 25
167X-RAY DIFFRACTION167( CHAIN a AND RESID 26:82 )a26 - 82
168X-RAY DIFFRACTION168( CHAIN a AND RESID 83:134 )a83 - 134
169X-RAY DIFFRACTION169( CHAIN a AND RESID 135:172 )a135 - 172
170X-RAY DIFFRACTION170( CHAIN a AND RESID 173:207 )a173 - 207
171X-RAY DIFFRACTION171( CHAIN b AND RESID 16:26 )b16 - 26
172X-RAY DIFFRACTION172( CHAIN b AND RESID 27:54 )b27 - 54
173X-RAY DIFFRACTION173( CHAIN b AND RESID 55:104 )b55 - 104
174X-RAY DIFFRACTION174( CHAIN b AND RESID 105:122 )b105 - 122
175X-RAY DIFFRACTION175( CHAIN b AND RESID 123:158 )b123 - 158
176X-RAY DIFFRACTION176( CHAIN b AND RESID 159:169 )b159 - 169
177X-RAY DIFFRACTION177( CHAIN b AND RESID 170:191 )b170 - 191

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