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- PDB-9azk: Macrocyclic inhibitors targeting the prime site of the fibrinolyt... -

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Basic information

Entry
Database: PDB / ID: 9azk
TitleMacrocyclic inhibitors targeting the prime site of the fibrinolytic serine protease plasmin
ComponentsPlasminogen
KeywordsHYDROLASE/INHIBITOR / protease inhibitor / fibrinolysis / HYDROLASE-INHIBITOR complex
Function / homology
Function and homology information


plasmin / tissue remodeling / protein antigen binding / Signaling by PDGF / positive regulation of fibrinolysis / negative regulation of cell-cell adhesion mediated by cadherin / Dissolution of Fibrin Clot / biological process involved in interaction with symbiont / Activation of Matrix Metalloproteinases / apolipoprotein binding ...plasmin / tissue remodeling / protein antigen binding / Signaling by PDGF / positive regulation of fibrinolysis / negative regulation of cell-cell adhesion mediated by cadherin / Dissolution of Fibrin Clot / biological process involved in interaction with symbiont / Activation of Matrix Metalloproteinases / apolipoprotein binding / extracellular matrix disassembly / positive regulation of blood vessel endothelial cell migration / negative regulation of cell-substrate adhesion / negative regulation of fibrinolysis / fibrinolysis / Degradation of the extracellular matrix / serine-type peptidase activity / platelet alpha granule lumen / kinase binding / Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs) / blood coagulation / Platelet degranulation / protein-folding chaperone binding / protease binding / : / endopeptidase activity / blood microparticle / protein domain specific binding / external side of plasma membrane / signaling receptor binding / negative regulation of cell population proliferation / serine-type endopeptidase activity / enzyme binding / cell surface / proteolysis / extracellular space / extracellular exosome / extracellular region / plasma membrane
Similarity search - Function
Peptidase S1A, plasmin / divergent subfamily of APPLE domains / : / PAN/Apple domain profile. / PAN domain / PAN/Apple domain / Kringle domain / Kringle / Kringle, conserved site / Kringle superfamily ...Peptidase S1A, plasmin / divergent subfamily of APPLE domains / : / PAN/Apple domain profile. / PAN domain / PAN/Apple domain / Kringle domain / Kringle / Kringle, conserved site / Kringle superfamily / Kringle domain signature. / Kringle domain profile. / Kringle domain / Kringle-like fold / Serine proteases, trypsin family, histidine active site / Serine proteases, trypsin family, serine active site / Serine proteases, trypsin family, histidine active site. / Peptidase S1A, chymotrypsin family / Serine proteases, trypsin family, serine active site. / Serine proteases, trypsin domain profile. / Trypsin-like serine protease / Serine proteases, trypsin domain / Trypsin / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan
Similarity search - Domain/homology
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
AuthorsGuojie, W.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Chemmedchem / Year: 2024
Title: Macrocyclic Inhibitors Targeting the Prime Site of the Fibrinolytic Serine Protease Plasmin.
Authors: Wiedemeyer, S.J.A. / Wu, G. / Lang-Henkel, H. / Whisstock, J.C. / Law, R.H.P. / Steinmetzer, T.
History
DepositionMar 11, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 30, 2024Provider: repository / Type: Initial release
Revision 1.1May 21, 2025Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Plasminogen
B: Plasminogen
C: Plasminogen
D: Plasminogen
E: Plasminogen
F: Plasminogen
hetero molecules


Theoretical massNumber of molelcules
Total (without water)168,01312
Polymers164,0126
Non-polymers4,0016
Water10,971609
1
A: Plasminogen
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,0022
Polymers27,3351
Non-polymers6671
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Plasminogen
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,0022
Polymers27,3351
Non-polymers6671
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Plasminogen
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,0022
Polymers27,3351
Non-polymers6671
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Plasminogen
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,0022
Polymers27,3351
Non-polymers6671
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Plasminogen
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,0022
Polymers27,3351
Non-polymers6671
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Plasminogen
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,0022
Polymers27,3351
Non-polymers6671
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)74.851, 128.875, 79.081
Angle α, β, γ (deg.)90.000, 108.064, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 546 through 558 or resid 562...
d_2ens_1(chain "B" and (resid 546 through 558 or resid 562...
d_3ens_1(chain "C" and (resid 546 through 578 or resid 580...
d_4ens_1(chain "D" and (resid 546 through 558 or resid 562...
d_5ens_1(chain "E" and (resid 546 through 558 or resid 562...
d_6ens_1(chain "F" and (resid 546 through 558 or resid 562...

NCS domain segments:

Ens-ID: ens_1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11PHEPHECYSCYSAA546 - 5585 - 17
d_12VALVALSERSERAA562 - 57821 - 37
d_13ARGARGILEILEAA580 - 59339 - 52
d_14PROPROGLUGLUAA595 - 62354 - 82
d_15HISHISVALVALAA629 - 63588 - 94
d_16ARGARGLEULEUAA637 - 65296 - 111
d_17SERSERPHEPHEAA654 - 681113 - 140
d_18THRTHRTYRTYRAA683 - 713142 - 172
d_19PHEPHETYRTYRAA715 - 753174 - 212
d_110LEULEUPROPROAA755 - 768214 - 227
d_111LYSLYSVALVALAA770 - 777229 - 236
d_112TRPTRPVALVALAA783 - 787242 - 246
d_113ARGARGASNASNAA789 - 791248 - 250
d_114A1AHRA1AHRA1AHRA1AHRAG801
d_21PHEPHECYSCYSBB546 - 5585 - 17
d_22VALVALSERSERBB562 - 57821 - 37
d_23ARGARGILEILEBB580 - 59339 - 52
d_24PROPROGLUGLUBB595 - 62354 - 82
d_25HISHISVALVALBB629 - 63588 - 94
d_26ARGARGLEULEUBB637 - 65296 - 111
d_27SERSERPHEPHEBB654 - 681113 - 140
d_28THRTHRTYRTYRBB683 - 713142 - 172
d_29PHEPHETYRTYRBB715 - 753174 - 212
d_210LEULEUPROPROBB755 - 768214 - 227
d_211LYSLYSVALVALBB770 - 777229 - 236
d_212TRPTRPVALVALBB783 - 787242 - 246
d_213ARGARGASNASNBB789 - 791248 - 250
d_214A1AHRA1AHRA1AHRA1AHRBH801
d_31PHEPHESERSERCC546 - 5725 - 31
d_32ARGARGILEILECC580 - 59339 - 52
d_33PROPROGLUGLUCC595 - 62354 - 82
d_34HISHISVALVALCC629 - 63588 - 94
d_35ARGARGLEULEUCC637 - 65296 - 111
d_36SERSERPHEPHECC654 - 681113 - 140
d_37THRTHRTYRTYRCC683 - 713142 - 172
d_38PHEPHETYRTYRCC715 - 753174 - 212
d_39LEULEUPROPROCC755 - 768214 - 227
d_310LYSLYSVALVALCC770 - 775229 - 234
d_311TRPTRPVALVALCC783 - 781242 - 240
d_312ARGARGASNASNCC789 - 791248 - 250
d_313A1AHRA1AHRA1AHRA1AHRCI801
d_41PHEPHECYSCYSDD546 - 5585 - 17
d_42VALVALSERSERDD562 - 57221 - 31
d_43ARGARGILEILEDD580 - 59339 - 52
d_44PROPROGLUGLUDD595 - 62354 - 82
d_45HISHISVALVALDD629 - 63588 - 94
d_46ARGARGLEULEUDD637 - 65296 - 111
d_47SERSERPHEPHEDD654 - 681113 - 140
d_48THRTHRTYRTYRDD683 - 713142 - 172
d_49PHEPHETYRTYRDD715 - 753174 - 212
d_410LEULEUPROPRODD755 - 768214 - 227
d_411LYSLYSVALVALDD770 - 775229 - 234
d_412TRPTRPVALVALDD783 - 781242 - 240
d_413ARGARGASNASNDD789 - 791248 - 250
d_414A1AHRA1AHRA1AHRA1AHRDJ801
d_51PHEPHECYSCYSEE546 - 5585 - 17
d_52VALVALSERSEREE562 - 57821 - 37
d_53ARGARGILEILEEE580 - 59339 - 52
d_54PROPROGLUGLUEE595 - 62354 - 82
d_55HISHISVALVALEE629 - 63088 - 89
d_56ARGARGLEULEUEE637 - 65296 - 111
d_57SERSERPHEPHEEE654 - 681113 - 140
d_58THRTHRTYRTYREE678 - 713137 - 172
d_59PHEPHETYRTYREE715 - 753174 - 212
d_510LEULEUPROPROEE755 - 768214 - 227
d_511LYSLYSVALVALEE770 - 781229 - 240
d_512TRPTRPVALVALEE783 - 787242 - 246
d_513ARGARGASNASNEE789 - 791248 - 250
d_514A1AHRA1AHRA1AHRA1AHREK801
d_61PHEPHECYSCYSFF546 - 5585 - 17
d_62VALVALSERSERFF562 - 57221 - 31
d_63ARGARGILEILEFF580 - 59339 - 52
d_64PROPROVALVALFF595 - 63554 - 94
d_65ARGARGLEULEUFF637 - 65296 - 111
d_66SERSERPHEPHEFF654 - 681113 - 140
d_67THRTHRTYRTYRFF683 - 713142 - 172
d_68PHEPHETYRTYRFF715 - 753174 - 212
d_69LEULEUPROPROFF755 - 768214 - 227
d_610LYSLYSVALVALFF770 - 781229 - 240
d_611TRPTRPVALVALFF783 - 787242 - 246
d_612ARGARGASNASNFF789 - 791248 - 250
d_613A1AHRA1AHRA1AHRA1AHRFL801

NCS oper:
IDCodeMatrixVector
1given(-0.99982811106, 0.0141649591184, -0.011962535984), (0.000332578225738, 0.658811271822, 0.752308179878), (0.0185374681583, 0.752174887944, -0.658702740408)11.4066665731, -16.4197216001, 35.5944506114
2given(-0.998669371881, -0.0149662676503, 0.0493507497305), (-0.0218904385267, -0.743445648614, -0.668438012278), (0.0466936223423, -0.668628879417, 0.742128780767)34.7680208066, -31.3080756866, -41.1590847685
3given(0.999001031434, 0.0125533653791, -0.0428876696873), (0.00823592896814, -0.995013400106, -0.0994007197341), (-0.0439216195919, 0.0989482017385, -0.994122801622)-49.2881238988, -43.7695850436, -3.38472968884
4given(-0.999929025272, 0.0115310130916, 0.00299669089467), (-0.00975571223365, -0.936840766942, 0.349620084483), (0.00683889596733, 0.349566035439, 0.936886768169)24.9585114434, -7.39756512225, -29.7911197806
5given(0.99955588911, -0.0270429034325, 0.012518223521), (0.00198153320814, -0.358831945232, -0.933400079605), (0.0297337867135, 0.933010351741, -0.358618997646)13.2768814819, 20.304479972, -2.24029732558

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Components

#1: Protein
Plasminogen


Mass: 27335.402 Da / Num. of mol.: 6 / Fragment: serine protease domain (UNP residues 561-810)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: PLG / Production host: Homo sapiens (human) / References: UniProt: P00747, plasmin
#2: Chemical
ChemComp-A1AHR / (1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide


Mass: 666.809 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Formula: C38H46N6O5 / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 609 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationY

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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: 2.26 Å3/Da / Density % sol: 45.54 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 / Details: 0.1 M Tris-HCl, 0.2 M ammonium phosphate monobasic

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 6, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2.1→47.76 Å / Num. obs: 82977 / % possible obs: 99.75 % / Redundancy: 6.5 % / Biso Wilson estimate: 28.53 Å2 / CC1/2: 0.99 / Rmerge(I) obs: 0.221 / Rpim(I) all: 0.093 / Rrim(I) all: 0.24 / Net I/σ(I): 7.4
Reflection shellResolution: 2.1→2.21 Å / Rmerge(I) obs: 1.599 / Mean I/σ(I) obs: 1.5 / Num. unique obs: 8220 / CC1/2: 0.429 / Rpim(I) all: 0.682 / Rrim(I) all: 1.742 / % possible all: 99.77

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 5UGD

5ugd


Resolution: 2.1→47.76 Å / SU ML: 0.2833 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 27.4763
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2549 4059 4.9 %
Rwork0.237 78718 -
obs0.2379 82777 99.76 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 40.26 Å2
Refinement stepCycle: LAST / Resolution: 2.1→47.76 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11223 0 294 609 12126
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.012812008
X-RAY DIFFRACTIONf_angle_d1.649916388
X-RAY DIFFRACTIONf_chiral_restr0.0951792
X-RAY DIFFRACTIONf_plane_restr0.00372113
X-RAY DIFFRACTIONf_dihedral_angle_d13.2334380
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS0.875196135977
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS0.809839620331
ens_1d_4AAX-RAY DIFFRACTIONTorsion NCS0.808360608114
ens_1d_5AAX-RAY DIFFRACTIONTorsion NCS0.874089440956
ens_1d_6AAX-RAY DIFFRACTIONTorsion NCS0.853686712867
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1-2.120.33271340.32742706X-RAY DIFFRACTION99.72
2.12-2.150.30731400.31462699X-RAY DIFFRACTION99.79
2.15-2.180.36611380.31122658X-RAY DIFFRACTION99.79
2.18-2.210.31791290.31212756X-RAY DIFFRACTION99.38
2.21-2.240.4131180.35162660X-RAY DIFFRACTION98.93
2.24-2.270.4421320.42072690X-RAY DIFFRACTION96.68
2.27-2.30.27791390.29822630X-RAY DIFFRACTION99.96
2.3-2.340.29551410.27822747X-RAY DIFFRACTION100
2.34-2.380.29291620.28022706X-RAY DIFFRACTION100
2.38-2.420.27911440.29032697X-RAY DIFFRACTION100
2.42-2.460.31131280.28682731X-RAY DIFFRACTION100
2.46-2.510.30631440.28522696X-RAY DIFFRACTION100
2.51-2.560.30161520.28472721X-RAY DIFFRACTION100
2.56-2.620.32981600.27462683X-RAY DIFFRACTION100
2.62-2.680.28291320.27542731X-RAY DIFFRACTION99.62
2.68-2.740.2891490.27542720X-RAY DIFFRACTION100
2.74-2.820.31231390.25542705X-RAY DIFFRACTION99.93
2.82-2.90.29821340.25412730X-RAY DIFFRACTION100
2.9-2.990.2371470.25742713X-RAY DIFFRACTION100
2.99-3.10.28271370.25172718X-RAY DIFFRACTION99.96
3.1-3.230.28481600.24052696X-RAY DIFFRACTION100
3.23-3.370.2491490.22192720X-RAY DIFFRACTION99.97
3.37-3.550.19861630.20482704X-RAY DIFFRACTION100
3.55-3.770.20721110.21162752X-RAY DIFFRACTION99.48
3.77-4.060.18711200.17842728X-RAY DIFFRACTION100
4.06-4.470.19541300.1672745X-RAY DIFFRACTION100
4.47-5.120.18151530.16452734X-RAY DIFFRACTION100
5.12-6.450.23041230.20742758X-RAY DIFFRACTION100
6.45-47.760.23011510.22252784X-RAY DIFFRACTION99.83
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)
16.48732058837-1.03299231843-0.3823991249522.988283086263.29669703523.95843216-0.3511991629980.72949368649-0.360493088082-0.3645920417960.137053679196-0.5812312099680.229306560266-0.1840005391790.2248188482830.11412003070.023338785098-0.01287926130640.158801826141-0.002707488731340.14751322421735.8523979276-13.063005820714.4414011872
22.590542890110.3097231690880.5754428285941.92137091706-0.04153303118851.698674867990.00678995334414-0.135023848557-0.0146716889790.0933880414818-0.06012746723490.08511042958460.0666849072908-0.07145545155290.04894756276380.152804858474-0.00921601767814-0.01647518478730.140759947621-0.01279580501030.072705501072921.172185743-11.47717201616.8488227592
36.953669326512.07328779944-2.250098006655.75027111734-2.398100215041.99881095612-0.0911662319279-0.232127948787-0.5667634108680.063501530739-0.1144595291880.1721090375750.38693928003-0.04545189856650.09275816977350.172467862188-0.006961676989180.006850194621130.122192432488-0.05275979278550.242025001541-24.6316163507-14.220993248316.9774502895
43.522820856950.7600238997420.6913876866281.895506313380.1285273692142.639832036250.0287370167844-0.02358560411160.1693790933150.07536325097650.0528599020101-0.226027921273-0.2500408659320.13954627649-0.1017688116590.1576221869650.02116284934980.006223044284280.176254961807-0.0276159415310.199227390237-16.9868519217-3.1718254058518.1307606502
52.10039100318-0.4675096425040.80719901991.71895288924-0.4182835273291.265614946520.0173763776656-0.400343214720.3747966052220.1727474945650.038794991212-0.116713573709-0.2181127059050.169439448476-0.07196208211830.207045030885-0.0139571076534-0.003967107316520.250138860319-0.1033230832470.202828505529-6.61818501816-4.26951165323.677698763
63.00355831346-0.2168774720790.1284726565851.8590818835-0.1886038042650.7741511706320.0214376928994-0.2308074711070.202793004490.0973352937133-0.0206084582275-0.0482174154835-0.0702625463573-0.0494904142945-0.007032907729530.164461375773-0.0288696499909-0.002786492054030.209593415475-0.01744495050870.11607174418-12.598095871-10.348534363621.8725681248
74.66953134541-1.71429466639-2.479716276746.464924349142.404312024256.846400574450.64469789580.9329987568961.32500555512-0.6863507682250.196827254580.1159443291-1.00771426223-0.0406101992458-0.4924700130810.239338771299-0.0162173311831-0.02209494396180.3203951158920.06089294183170.321404626387-16.9435697579-1.070454698036.25402062278
83.25550318946-0.5528725519320.1247568776462.67639985644-0.6956979494113.212197130940.07544551223560.508749636845-0.160288827935-0.421954023594-0.0997144618542-0.1487588554850.4314297262660.293265278210.01228782324810.2410921112690.01342443242540.00156732960980.23549727708-0.03187186624510.157258623868-6.04586122251-17.07811592333.9041633787
92.9848226482-0.0299577242372-0.1094624057981.64418429698-0.8019852908233.386958660550.0252256422181-0.162215119993-0.0557226505574-0.104783304877-0.04024869536550.01343607788420.2219251944250.07052888841360.05246280573770.1240436020950.00187686246327-0.00530374005170.113456394154-0.03399079229730.146140808391-8.41045878017-17.713017539215.8472947152
104.87016149223-1.937494643290.7278598682314.98122525724-1.745571606572.979628596510.0548616235240.194065043261-0.0950094159171-0.222228569533-0.2214544044050.648471020051-0.0658860703342-0.4968275300680.1900388036080.200212439802-0.08141286233680.01797203314220.304566597228-0.1478892211210.4239603477214.41376690593-38.2040044004-20.1014839205
111.831553612920.1440140229880.2608365016172.619018440710.3416117754491.65514524748-0.04940062343940.33496917564-0.391730820279-0.0674489831992-0.06216825198020.2964317638580.079596799209-0.1542899272770.1033779870620.207008774378-0.0141251645007-0.003928473283560.305042921583-0.1867075254620.35442141956413.9596789925-38.2483525981-25.7324004465
123.726452022510.7861231912350.3622674634272.262465569931.357287833962.70158899791-0.0396539552956-0.368379864528-0.2404651200570.211838847352-0.1566346173530.0825599925629-0.0254450738383-0.09991592238940.1585602731520.1965472160040.01502283993230.0177960222580.206167003729-0.05796380919650.22341442073417.073260486-30.6815656913-8.63606624306
132.22634776220.3163661399480.7953355276542.284058683750.1421884833.49603430383-0.0769955520450.288778877377-0.174104571557-0.1080400435960.05398922708930.31484450671-0.1671112680440.07556786565180.06779541314120.172511065007-0.050719667522-0.007006985046120.207547964147-0.1323344717570.22496489632516.2246887283-28.0965096614-20.7423957967
144.63126198932-1.509969686790.1592595486531.42292177152-0.5836940848756.959376859060.00222876765145-0.195631022685-0.3880884317580.0548328629-0.284815541026-0.7915967101710.1512371778260.5679832837580.1963800375460.2462990687160.0219385993341-0.02549475245570.2891135544110.1573814466020.538486703083-21.27605215-37.7194104103-22.9756454847
153.590323362870.229598078379-1.003647951862.16794228475-0.08307177730182.287958069750.0532795773945-0.0522550708606-0.298518358288-0.0602696574667-0.113159116776-0.5832244405490.09709432583930.08581023523990.01735606844130.258328661202-0.00762232131219-0.04067393182070.2728906454580.1223514488240.425952108912-27.8305668619-36.9860421793-22.4713803385
163.729876197010.188508806433-1.202519841733.360543294830.595909314963.477837551170.302826858247-0.1170898469860.340219371148-0.0956580553737-0.153145969781-0.597416813065-0.292021723804-0.186429061068-0.07653387913890.2249897843490.03182624608630.002927850312610.2699789517390.09933624826760.355715338003-32.6459533207-26.4109405868-21.48037759
176.726414820592.27184377599-0.5319609618457.516159554152.526329142945.00292406774-0.1545749707750.2187309306830.1481477344030.08029605605520.1104577552081.03943471896-0.230487592330.0136673629291-0.02353720634740.2708175147040.04004029733950.07022963533040.2769871714340.07341137409830.306334946171-6.904473665087.46536252137-15.3488125669
181.989891102160.698291746061-0.6933791532084.11694805249-0.490902466911.458223163650.0601055108324-0.0178461386550.149394381130.0265557680870.04635135182910.144536658969-0.0272079329058-0.0184032464701-0.1129947949780.2680384166430.030154679694-0.008822203104790.2859588250910.01341206964410.2311135299814.079478981448.86998945907-16.7942236446
193.13367967092-0.800230489973-1.235381113895.424150888381.345783666382.741843939910.1017330881770.3555746928430.234359990251-0.1993269551110.05687982232940.04664842326580.0934771756238-0.0634117568697-0.1463229320450.2921040012790.003787932346850.02336330621120.2527635974860.07532682594720.1835970422935.5268932533911.2933017876-23.8519535708
208.032820413820.2961254532241.252313530966.676276802263.845349081712.641013133690.222082243546-0.323888943922-0.239813890655-0.166845256093-0.00704255842423-0.30356984538-0.109582126580.847049960227-0.1742900167220.44247353910.080408658966-0.0239918644630.7124771792340.2052649923170.46223117173243.78877182926.11229664712-16.3102527945
217.1287296280.343826612816-1.017205549474.709056189820.07846710222911.61097916975-0.0346696191099-0.550147159198-0.1739348909550.207086126326-0.13409635694-0.544778954695-0.2323910634330.2998584447820.1092270070440.437074164005-0.0349223386864-0.01555789881160.6909616362390.144759344720.46698883321533.04384709413.823182692-7.21465659308
226.89346020959-0.8444690552060.7657222754632.51816586146-0.4923302015563.849883134270.1078879497640.2319550276840.288751278184-0.237183423475-0.320052097481-0.2294693027720.1716461115080.4021593348470.2043868608570.3683421389930.01864796651580.02860571110220.4899182183870.08824689419040.45662038033134.050791464211.6702665971-22.6769782352
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 544 through 565 )AA544 - 5651 - 20
22chain 'A' and (resid 566 through 791 )AA566 - 79121 - 246
33chain 'B' and (resid 544 through 565 )BC544 - 5651 - 20
44chain 'B' and (resid 566 through 585 )BC566 - 58521 - 40
55chain 'B' and (resid 586 through 618 )BC586 - 61841 - 73
66chain 'B' and (resid 619 through 684 )BC619 - 68474 - 139
77chain 'B' and (resid 685 through 697 )BC685 - 697140 - 152
88chain 'B' and (resid 698 through 743 )BC698 - 743153 - 198
99chain 'B' and (resid 744 through 791 )BC744 - 791199 - 246
1010chain 'C' and (resid 545 through 585 )CE545 - 5851 - 38
1111chain 'C' and (resid 586 through 684 )CE586 - 68439 - 137
1212chain 'C' and (resid 685 through 743 )CE685 - 743138 - 196
1313chain 'C' and (resid 744 through 791 )CE744 - 791197 - 244
1414chain 'D' and (resid 546 through 600 )DG546 - 6001 - 53
1515chain 'D' and (resid 601 through 710 )DG601 - 71054 - 163
1616chain 'D' and (resid 711 through 791 )DG711 - 791164 - 244
1717chain 'E' and (resid 545 through 585 )EI545 - 5851 - 39
1818chain 'E' and (resid 586 through 743 )EI586 - 74340 - 197
1919chain 'E' and (resid 744 through 791 )EI744 - 791198 - 245
2020chain 'F' and (resid 546 through 594 )FK546 - 5941 - 47
2121chain 'F' and (resid 595 through 640 )FK595 - 64048 - 88
2222chain 'F' and (resid 641 through 791 )FK641 - 79189 - 239

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