Structure of PDB 8spx Chain E Binding Site BS01

Receptor Information
>8spx Chain E (length=470) Species: 2334 (Bacillus sp. PS3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRGRVIQVMGPVVDVKFENGHLPAIYNALKIQHKARNENEVDIDLTLEVA
LHLGDDTVRTIAMASTDGLIRGMEVIDTGAPISVPVGEVTLGRVFNVLGE
PIDLEGDIPADARRDPIHRPAPKFEELATEVEILETGIKVVDLLAPYIKG
GKIGLFGGAGVGKTVLIQELIHNIAQEHGGISVFAGVGERTREGNDLYHE
MKDSGVISKTAMVFGQMNEPPGARMRVALTGLTMAEYFRDEQGQDVLLFI
DNIFRFTQAGSEVSALLGRMPSAVGYQPTLATEMGQLQERITSTAKGSIT
SIQAIYVPADDYTDPAPATTFSHLDATTNLERKLAEMGIYPAVDPLASTS
RALAPEIVGEEHYQVARKVQQTLQRYKELQDIIAILGMDELSDEDKLVVH
RARRIQFFLSQNFHVAEQFTGQPGSYVPVKETVRGFKEILEGKYDHLPED
AFRLVGRIEEVVEKAKAMGV
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 chain8spx Chain E Residue 500 [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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PDB8spx PS3 F1 Rotorless
Resolution2.95 Å
Binding residue
(original residue number in PDB)		G161 V162 G163 K164 T165 V166 R191 Y341 F420
Binding residue
(residue number reindexed from 1)		G160 V161 G162 K163 T164 V165 R190 Y340 F419
Annotation score5
Enzymatic activity
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
GO:0046961 proton-transporting ATPase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0045259 proton-transporting ATP synthase complex
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8spx, PDBe:8spx, PDBj:8spx
PDBsum8spx
PubMed38237595
UniProtP07677|ATPB_BACP3 ATP synthase subunit beta (Gene Name=atpD)

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