Structure of PDB 6djv Chain F Binding Site BS02

Receptor Information
>6djv Chain F (length=558) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALQKYSTDLTARAREGKLDPVIGRDNEIRRVVQVLSRRTKNNPVLIGEP
GVGKTAIVEGLAQRIVAGDVPESLRDKTIVALDLGSMVAGSKYRGEFEER
LKAVLDDIKNSAGQIITFIDELHTIVGAGAAGNMIKPMLARGELRLVGAT
TLDEYRKHIEKDAALERRFQQVYVGEPSVEDTIGILRGLKDRYEVHHGVR
ITDSALVAAATLSDRYITARFLPDKAIDLVDEAASRLRMEIDKEEVGPDD
IADVVSAWTGIPAGRLLEGETAKLLRMEDELGKRVIGQKAAVTAVSDAVR
RSRAGVSDPNRPTGAFMFLGPTGVGKTELAKALADFLFDDERAMVRIDMS
EYGEKHTVARLIGAPPGYVGYEAGGQLTEAVRRRPYTVVLFDEIEKAHPD
VFDVLLQVLDEGRLTDGHGRTVDFRNTILILTSNLGSGGSAEQVLAAVRA
TFKPEFINRLDDVLIFEGLNPEELVRIVDIQLAQLGKRLAQRRLQLQVSL
PAKRWLAQRGFDPVYGARPLRRLVQQAIGDQLAKMLLAGQVHDGDTVPVN
VSPDADSL
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 chain6djv Chain F Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6djv ATP hydrolysis-coupled peptide translocation mechanism ofMycobacterium tuberculosisClpB.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		R571 I573 G610 V611 G612 K613 T614 E615 N721 R808
Binding residue
(residue number reindexed from 1)		R284 I286 G323 V324 G325 K326 T327 E328 N434 R521
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6djv, PDBe:6djv, PDBj:6djv
PDBsum6djv
PubMed30257943
UniProtP9WPD1|CLPB_MYCTU Chaperone protein ClpB (Gene Name=clpB)

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