Structure of PDB 6dju Chain E Binding Site BS02

Receptor Information
>6dju Chain E (length=548) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALQKYSTDLTARAREGKLDPVIGRDNEIRRVVQVLSRRTKNNPVLIGEP
GVGKTAIVEGLAQRIVAGDVPESLRDKTIVALDLGSMVRGEFEERLKAVL
DDIKNSAGQIITFIDELHTIVGNMIKPMLARGELRLVGATTLDEYRKHIE
KDAALERRFQQVYVGEPSVEDTIGILRGLKDRYEVHHGVRITDSALVAAA
TLSDRYITARFLPDKAIDLVDEAASRLRMEIDKEEVGPDDIADVVSAWTG
IPAGRLLEGETAKLLRMEDELGKRVIGQKAAVTAVSDAVRRSRAGVSDPN
RPTGAFMFLGPTGVGKTELAKALADFLFDDERAMVRIDMSEYGEKHTVAR
LIGAPPGYVGYEAGGQLTEAVRRRPYTVVLFDEIEKAHPDVFDVLLQVLD
EGRLTDGHGRTVDFRNTILILTSNLGSGGSAEQVLAAVRATFKPEFINRL
DDVLIFEGLNPEELVRIVDIQLAQLGKRLAQRRLQLQVSLPAKRWLAQRG
FDPVYGARPLRRLVQQAIGDQLAKMLLAGQVHDGDTVPVNVSPDADSL
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 E Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6dju ATP hydrolysis-coupled peptide translocation mechanism ofMycobacterium tuberculosisClpB.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		D178 V180 I181 G209 V210 G211 T213
Binding residue
(residue number reindexed from 1)		D20 V22 I23 G51 V52 G53 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:6dju, PDBe:6dju, PDBj:6dju
PDBsum6dju
PubMed30257943
UniProtP9WPD1|CLPB_MYCTU Chaperone protein ClpB (Gene Name=clpB)

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