Structure of PDB 8a8u Chain E Binding Site BS02

Receptor Information
>8a8u Chain E (length=569) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLVLDQFGRNLTAAAMEGKLDPVIGREKEIERVMQVLSRRTKNNPVLIGE
PGVGKTAVVEGLAQAIVHGEVPETLKDKQLYTLDLGSLVAGSRYRGDFEE
RLKKVLKEINTRGDIILFIDELHTLVGAIDAASILKPKLARGELQTIGAT
TLDEYRKYIEKDAALERRFQPVQVGEPTVEHTIEILKGLRDRYEAHHRVS
ITDAAMVAAATLADRYINDRFLPDKAIDLIDEAGARMRIRRMVAEVDDEQ
IAEVLGNWTGIPVFKLTEAETTRLLRMEEELHKRIIGQEDAVKAVSKAIR
RTRAGLKDPKRPSGSFIFAGPSGVGKTELSKALANFLFGDDDALIQIDMG
EFHDRFTASRLFGAPPGYVGYEEGGQLTEKVRRKPFSVVLFDEIEKAHQE
IYNSLLQVLEDGRLTDGQGRTVDFKNTVLIFTSNLGTYERMKQKVNDELK
KHFRPEFLNRIDDIIVFHQLTREEIIRMVDLMISRVAGQLKSKDMALVLT
DAAKALLAKRGFDPVLGARPLRRTIQREIEDQLSEKILFEEVGPGQVVTV
DVDNWDGEGPGEDAVFTFT
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8a8u 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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PDB8a8u Structure of the drug target ClpC1 unfoldase in action provides insights on antibiotic mechanism of action.
Resolution3.62 Å
Binding residue
(original residue number in PDB)		P189 V190 I191 G221 K222 T223 A224 D287 I358 L362
Binding residue
(residue number reindexed from 1)		P22 V23 I24 G54 K55 T56 A57 D120 I185 L189
Annotation score5
Enzymatic activity
Enzyme Commision number 3.4.-.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042803 protein homodimerization activity
GO:0044183 protein folding chaperone
Biological Process
GO:0006457 protein folding
Cellular Component
GO:0005829 cytosol
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:8a8u, PDBe:8a8u, PDBj:8a8u
PDBsum8a8u
PubMed36208775
UniProtP9WPC9|CLPC1_MYCTU ATP-dependent Clp protease ATP-binding subunit ClpC1 (Gene Name=clpC1)

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