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

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基本情報

登録情報
データベース: PDB / ID: 7x8x
タイトルstructural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease
要素
  • 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
キーワードHYDROLASE/HYDROLASE INHIBITOR / antimicrobial agents / HYDROLASE-HYDROLASE INHIBITOR complex
機能・相同性
機能・相同性情報


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
類似検索 - 分子機能
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 / ClpP/crotonase-like domain superfamily
類似検索 - ドメイン・相同性
Chem-AI4 / ATP-dependent Clp protease proteolytic subunit 2 / ATP-dependent Clp protease proteolytic subunit 1
類似検索 - 構成要素
生物種Mycobacterium tuberculosis CDC1551 (結核菌)
Mycobacterium tuberculosis (結核菌)
synthetic construct (人工物)
手法X線回折 / シンクロトロン / 分子置換 / 解像度: 3.24 Å
データ登録者Bao, R. / Luo, Y.F. / Zhu, Y.B. / Yang, Y. / Zhou, Y.Z.
資金援助 中国, 1件
組織認可番号
National Natural Science Foundation of China (NSFC)81473253 中国
引用ジャーナル: J.Med.Chem. / : 2023
タイトル: Discovery and Mechanistic Study of Novel Mycobacterium tuberculosis ClpP1P2 Inhibitors
著者: 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.
履歴
登録2022年3月15日登録サイト: PDBJ / 処理サイト: PDBJ
改定 1.02023年4月12日Provider: repository / タイプ: Initial release
改定 1.12023年4月26日Group: Derived calculations
カテゴリ: pdbx_struct_assembly / pdbx_struct_assembly_gen
改定 1.22023年11月29日Group: Data collection / Refinement description
カテゴリ: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
改定 1.32024年4月24日Group: Database references / カテゴリ: 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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構造の表示

構造ビューア分子:
MolmilJmol/JSmol

ダウンロードとリンク

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集合体

登録構造単位
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
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)591,96670
ポリマ-583,79556
非ポリマー8,17114
00
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
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)295,98335
ポリマ-291,89828
非ポリマー4,0867
0
タイプ名称対称操作
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
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)295,98335
ポリマ-291,89828
非ポリマー4,0867
0
タイプ名称対称操作
identity operation1_555x,y,z1
単位格子
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
非結晶学的対称性 (NCS)NCSドメイン:
IDEns-ID詳細
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ドメイン領域:

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アンサンブル:
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixベクター
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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要素

#1: タンパク質
ATP-dependent Clp protease proteolytic subunit 2 / Endopeptidase Clp 2


分子量: 21706.742 Da / 分子数: 14 / 由来タイプ: 組換発現
由来: (組換発現) Mycobacterium tuberculosis CDC1551 (結核菌)
: CDC 155 / 遺伝子: clpP2
発現宿主: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (大腸菌)
参照: UniProt: P9WPC2, endopeptidase Clp
#2: タンパク質
ATP-dependent Clp protease proteolytic subunit 1 / Endopeptidase Clp 1


分子量: 19296.033 Da / 分子数: 14 / 由来タイプ: 組換発現
由来: (組換発現) Mycobacterium tuberculosis (結核菌)
遺伝子: clpP1
発現宿主: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (大腸菌)
参照: UniProt: P9WPC4, endopeptidase Clp
#3: タンパク質・ペプチド ...
4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide


分子量: 348.437 Da / 分子数: 28 / 由来タイプ: 合成 / 由来: (合成) synthetic construct (人工物)
#4: 化合物
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


分子量: 583.653 Da / 分子数: 14 / 由来タイプ: 合成 / : C33H34FN5O4 / タイプ: SUBJECT OF INVESTIGATION
研究の焦点であるリガンドがあるかY

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実験情報

-
実験

実験手法: X線回折 / 使用した結晶の数: 1

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試料調製

結晶マシュー密度: 3.08 Å3/Da / 溶媒含有率: 60.11 %
結晶化温度: 291 K / 手法: 蒸気拡散法, ハンギングドロップ法 / pH: 6.5 / 詳細: 1.5M ammonium sulphate and 0.1M Mes

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データ収集

回折平均測定温度: 100 K / Serial crystal experiment: N
放射光源由来: シンクロトロン / サイト: SSRF / ビームライン: BL19U1 / 波長: 0.979 Å
検出器タイプ: DECTRIS PILATUS 6M / 検出器: PIXEL / 日付: 2020年4月10日
放射プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長波長: 0.979 Å / 相対比: 1
反射解像度: 3.24→33.31 Å / Num. obs: 110784 / % possible obs: 99.59 % / 冗長度: 2 % / Biso Wilson estimate: 97.92 Å2 / CC1/2: 0.998 / Net I/σ(I): 9.99
反射 シェル解像度: 3.24→3.356 Å / Num. unique obs: 11044 / CC1/2: 0.7

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解析

ソフトウェア
名称バージョン分類
PHENIX1.19.2_4158精密化
PHENIX1.19.2_4158精密化
XDSデータ削減
XDSデータスケーリング
PHENIX位相決定
精密化構造決定の手法: 分子置換
開始モデル: 6IW7
解像度: 3.24→33.31 Å / SU ML: 0.4331 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 28.0443
立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
Rfactor反射数%反射
Rfree0.2536 5552 5.02 %
Rwork0.1786 105061 -
obs0.1824 110613 99.7 %
溶媒の処理減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL
原子変位パラメータBiso mean: 95.85 Å2
精密化ステップサイクル: LAST / 解像度: 3.24→33.31 Å
タンパク質核酸リガンド溶媒全体
原子数39494 0 1302 0 40796
拘束条件
Refine-IDタイプDev ideal
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-IDタイプRms 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精密化 シェル
解像度 (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
精密化 TLS

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)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
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1733.162347665540.2085263627111.185951039661.980755773870.225927384332.965933309040.150205007480.03474252845520.294229190240.314863908133-0.337750470209-0.1064221616550.2614476743740.1838872729810.2938565534850.911821727085-0.05000660587340.1285937345610.782706614328-0.06728508494430.72493679551983.21818.266-0.445
1744.414384440972.279103688790.9646947827536.178552785212.087639805224.74674989626-0.997215169050.515220700047-0.0740810583218-1.033472507651.16845182145-0.212849019421-0.8266868468350.665891606311-0.2769641513710.920064268846-0.0546381883620.1135872199020.8260845410020.04441679848010.71923849572883.02617.396-10.827
1753.52009636622-0.325021747960.1383199167123.653306497861.504046533583.383630887280.3128802468810.4010328609260.526766853728-0.1045975885570.0007700374261780.0473957119064-0.5296487734220.298095323998-0.1836104293421.05398552415-0.1026664533410.03990008871240.7335453438410.03968900498020.83472817254264.55227.3520.261
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
精密化 TLSグループ
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

+
万見について

-
お知らせ

-
2022年2月9日: EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

  • EMDBのヘッダファイルのバージョン3が、公式のフォーマットとなりました。
  • これまでは公式だったバージョン1.9は、アーカイブから削除されます。

関連情報:EMDBヘッダ

外部リンク:wwPDBはEMDBデータモデルのバージョン3へ移行します

-
2020年8月12日: 新型コロナ情報

新型コロナ情報

URL: https://pdbjlvh1.pdbj.org/emnavi/covid19.php

新ページ: EM Navigatorに新型コロナウイルスの特設ページを開設しました。

関連情報:Covid-19情報 / 2020年3月5日: 新型コロナウイルスの構造データ

+
2020年3月5日: 新型コロナウイルスの構造データ

新型コロナウイルスの構造データ

関連情報:万見生物種 / 2020年8月12日: 新型コロナ情報

外部リンク:COVID-19特集ページ - PDBj / 今月の分子2020年2月:コロナウイルスプロテーアーゼ

+
2019年1月31日: EMDBのIDの桁数の変更

EMDBのIDの桁数の変更

  • EMDBエントリに付与されているアクセスコード(EMDB-ID)は4桁の数字(例、EMD-1234)でしたが、間もなく枯渇します。これまでの4桁のID番号は4桁のまま変更されませんが、4桁の数字を使い切った後に発行されるIDは5桁以上の数字(例、EMD-12345)になります。5桁のIDは2019年の春頃から発行される見通しです。
  • EM Navigator/万見では、接頭語「EMD-」は省略されています。

関連情報:Q: 「EMD」とは何ですか? / 万見/EM NavigatorにおけるID/アクセスコードの表記

外部リンク:EMDB Accession Codes are Changing Soon! / PDBjへお問い合わせ

+
2017年7月12日: PDB大規模アップデート

PDB大規模アップデート

  • 新バージョンのPDBx/mmCIF辞書形式に基づくデータがリリースされました。
  • 今回の更新はバージョン番号が4から5になる大規模なもので、全エントリデータの書き換えが行われる「Remediation」というアップデートに該当します。
  • このバージョンアップで、電子顕微鏡の実験手法に関する多くの項目の書式が改定されました(例:em_softwareなど)。
  • EM NavigatorとYorodumiでも、この改定に基づいた表示内容になります。

外部リンク:wwPDB Remediation / OneDepデータ基準に準拠した、より強化された内容のモデル構造ファイルが、PDBアーカイブで公開されました。

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万見 (Yorodumi)

幾万の構造データを、幾万の視点から

  • 万見(Yorodumi)は、EMDB/PDB/SASBDBなどの構造データを閲覧するためのページです。
  • EM Navigatorの詳細ページの後継、Omokage検索のフロントエンドも兼ねています。

関連情報:EMDB / PDB / SASBDB / 3つのデータバンクの比較 / 万見検索 / 2016年8月31日: 新しいEM Navigatorと万見 / 万見文献 / Jmol/JSmol / 機能・相同性情報 / 新しいEM Navigatorと万見の変更点

他の情報も見る