Structure of PDB 6w6e Chain F Binding Site BS01

Receptor Information
>6w6e Chain F (length=546) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALQKYSTDLTARAREGKLDPVIGRDNEIRRVVQVLSRRTKNNPVLIGEP
GVGKTAIVEGLAQRIVAGDVPESLRDKTIVALDLGSMFEERLKAVLDDIK
NSAGQIITFIDELHTIVNMIKPMLARGELRLVGATTLDEYRKHIEKDAAL
ERRFQQVYVGEPSVEDTIGILRGLKDRYEVHHGVRITDSALVAAATLSDR
YITARFLPDKAIDLVDEAASRLRMEIDSRPKEEVGPDDIADVVSAWTGIP
AGRLLEGETAKLLRMEDELGKRVIGQKAAVTAVSDAVRRSRAGVSDPNRP
TGAFMFLGPTGVGKTELAKALADFLFDDERAMVRIDMSEYGEKHTVARLI
GAPPGYVGYEAGGQLTEAVRRRPYTVVLFDEIEKAHPDVFDVLLQVLDEG
RLTDGHGRTVDFRNTILILTSNLGSGGSAEQVLAAVRATFKPEFINRLDD
VLIFEGLNPEELVRIVDIQLAQLGKRLAQRRLQLQVSLPAKRWLAQRGFD
PVYGARPLRRLVQQAIGDQLAKMLLAGQVHDGDTVPVNVSPDADSL
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 F 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)		R571 V572 I573 V611 G612 K613 T614 E615 I764 A804 R805
Binding residue
(residue number reindexed from 1)		R272 V273 I274 V312 G313 K314 T315 E316 I465 A505 R506
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
View graph for
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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