Structure of PDB 6w6e Chain B Binding Site BS02

Receptor Information
>6w6e Chain B (length=621) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALQKYSTDLTARAREGKLDPVIGRDNEIRRVVQVLSRRTKNNPVLIGEP
GVGKTAIVEGLAQRIVAGDVPESLRDKTIVALDLGSMVAGSKYRGEFEER
LKAVLDDIKNSAGQIITFIDELHTIVGAGADAGNMIKPMLARGELRLVGA
TTLDEYRKHIEKDAALERRFQQVYVGEPSVEDTIGILRGLKDRYEVHHGV
RITDSALVAAATLSDRYITARFLPDKAIDLVDEAASRLRMEIDSRPVEID
EVERLVRRLEIEEMALSKEEDEASAERLAKLRSELADQKEKLAELTTRWQ
NEKNAKEEVGPDDIADVVSAWTGIPAGRLLEGETAKLLRMEDELGKRVIG
QKAAVTAVSDAVRRSRAGVSDPNRPTGAFMFLGPTGVGKTELAKALADFL
FDDERAMVRIDMSEYGEKHTVARLIGAPPGYVGYEAGGQLTEAVRRRPYT
VVLFDEIEKAHPDVFDVLLQVLDEGRLTDGHGRTVDFRNTILILTSNLGS
GGSAEQVLAAVRATFKPEFINRLDDVLIFEGLNPEELVRIVDIQLAQLGK
RLAQRRLQLQVSLPAKRWLAQRGFDPVYGARPLRRLVQQAIGDQLAKMLL
AGQVHDGDTVPVNVSPDADSL
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6w6e Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w6e Structural basis for aggregate dissolution and refolding by the Mycobacterium tuberculosis ClpB-DnaK bi-chaperone system.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		I181 G211 K212 T213
Binding residue
(residue number reindexed from 1)		I23 G53 K54 T55
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0009408 response to heat
GO:0034605 cellular response to heat
GO:0042026 protein refolding
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6w6e, PDBe:6w6e, PDBj:6w6e
PDBsum6w6e
PubMed34038719
UniProtP9WPD1|CLPB_MYCTU Chaperone protein ClpB (Gene Name=clpB)

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