Structure of PDB 6vfs Chain A Binding Site BS01

Receptor Information
>6vfs Chain A (length=295) Species: 487 (Neisseria meningitidis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPTPAEIVANLNDHVIGQEQAKKALAVSVYNHYKRLRHLSKSNILLIGP
TGSGKTLLAQSLARKLDVPFVMADATTLDVEQIITKLLGKCDFDVEKAQR
GIVYIDQIDKISEGVQQALLKLIEGTVASVPNVDTTNILFICGGAFAGLE
KVIRQRTGGIGFGASTKLFGIVEPEDLIKFGLIPELIGRLPVIATLEILD
EDALINILTEPKNALVKQYQALFGMENVELEFEEGALRSIARQAMERKTG
ARGLRSIVERCLLDTMYRLPDLKGLKKVVVGKAVIEEGREPELVF
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 chain6vfs Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vfs A processive rotary mechanism couples substrate unfolding and proteolysis in the ClpXP degradation machinery.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		V78 I79 Q81 G122 S123 G124 T126 L127 I324 A368 R369
Binding residue
(residue number reindexed from 1)		V16 I17 Q19 G52 S53 G54 T56 L57 I207 A251 R252
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
GO:0046983 protein dimerization activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding
GO:0051301 cell division
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0009376 HslUV protease complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vfs, PDBe:6vfs, PDBj:6vfs
PDBsum6vfs
PubMed31916936
UniProtQ9JYY3|CLPX_NEIMB ATP-dependent Clp protease ATP-binding subunit ClpX (Gene Name=clpX)

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