Structure of PDB 6vfs Chain E Binding Site BS02

Receptor Information
>6vfs Chain E (length=334) Species: 487 (Neisseria meningitidis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPTPAEIVANLNDHVIGQEQAKKALAVSVYNHYKRLRHPKAGANVELSK
SNILLIGPTGSGKTLLAQSLARKLDVPFVMADATTLTEAGYVGEDVEQII
TKLLGKCDFDVEKAQRGIVYIDQIDKISRKTRDVSGEGVQQALLKLIEGT
VASVPPQGGREFINVDTTNILFICGGAFAGLEKVIRQRTEKGGIGFGASV
HSKITKLFGIVEPEDLIKFGLIPELIGRLPVIATLEILDEDALINILTEP
KNALVKQYQALFGMENVELEFEEGALRSIARQAMERKTGARGLRSIVERC
LLDTMYRLPDLKGLKKVVVGKAVIEEGREPELVF
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6vfs Chain E 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 T121 G122 S123 G124 K125 T126 L127 I324 A368
Binding residue
(residue number reindexed from 1)		V16 I17 Q19 T59 G60 S61 G62 K63 T64 L65 I246 A290
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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