Structure of PDB 6dju Chain C Binding Site BS03

Receptor Information
>6dju Chain C (length=614) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALQKYSTDLTARAREGKLDPVIGRDNEIRRVVQVLSRRTKNNPVLIGEP
GVGKTAIVEGLAQRIVAGDVPESLRDKTIVALDLGSMVAGSKYRGEFEER
LKAVLDDIKNSAGQIITFIDELHTIVGAGATAMDAGNMIKPMLARGELRL
VGATTLDEYRKHIEKDAALERRFQQVYVGEPSVEDTIGILRGLKDRYEVH
HGVRITDSALVAAATLSDRYITARFLPDKAIDLVDEAASRLRMEIDSRPV
EIDEVERLVRRLEIEEMALSLAKLRSELADQKEKLAELTTRWQNEKNAKE
EVGPDDIADVVSAWTGIPAGRLLEGETAKLLRMEDELGKRVIGQKAAVTA
VSDAVRRSRAGVSDPNRPTGAFMFLGPTGVGKTELAKALADFLFDDERAM
VRIDMSEYGEKHTVARLIGAPPGYVGYEAGGQLTEAVRRRPYTVVLFDEI
EKAHPDVFDVLLQVLDEGRLTDGHGRTVDFRNTILILTSNLGSGGSAEQV
LAAVRATFKPEFINRLDDVLIFEGLNPEELVRIVDIQLAQLGKRLAQRRL
QLQVSLPAKRWLAQRGFDPVYGARPLRRLVQQAIGDQLAKMLLAGQVHDG
DTVPVNVSPDADSL
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 chain6dju Chain C 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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PDB6dju ATP hydrolysis-coupled peptide translocation mechanism ofMycobacterium tuberculosisClpB.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		R571 T609 V611 G612 K613 T614 E615 N721 R805
Binding residue
(residue number reindexed from 1)		R340 T378 V380 G381 K382 T383 E384 N490 R574
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:6dju, PDBe:6dju, PDBj:6dju
PDBsum6dju
PubMed30257943
UniProtP9WPD1|CLPB_MYCTU Chaperone protein ClpB (Gene Name=clpB)

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