Structure of PDB 8a8u Chain F Binding Site BS01

Receptor Information
>8a8u 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]
VLDQFGRNLTAAAMEGKLDPVIGREKEIERVMQVLSRRTKNNPVLIGEPG
VGKTAVVEGLAQAIVHGEVPETLKDKQLYTLDLGSLGDFEERLKKVLKEI
NTRGDIILFIDELHTLVDAASILKPKLARGELQTIGATTLDEYRKYIEKD
AALERRFQPVQVGEPTVEHTIEILKGLRDRYEAHHRVSITDAAMVAAATL
ADRYINDRFLPDKAIDLIDEAGARMRIRRMVAEVDDEQIAEVLGNWTGIP
VFKLTEAETTRLLRMEEELHKRIIGQEDAVKAVSKAIRRTRAGLKDPKRP
SGSFIFAGPSGVGKTELSKALANFLFGDDDALIQIDMGEFHDRFTASRLQ
LTEKVRRKPFSVVLFDEIEKAHQEIYNSLLQVLEDGRLTDGQGRTVDFKN
TVLIFTSNLGTENDYERMKQKVNDELKKHFRPEFLNRIDDIIVFHQLTRE
EIIRMVDLMISRVAGQLKSKDMALVLTDAAKALLAKRGFDPVLGARPLRR
TIQREIEDQLSEKILFEEVGPGQVVTVDVDNWDGEGPGEDAVFTFT
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 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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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)		D188 V190 I191 G219 V220 G221 K222 T223 I358 L362 P396
Binding residue
(residue number reindexed from 1)		D19 V21 I22 G50 V51 G52 K53 T54 I173 L177 P211
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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