Structure of PDB 8hh3 Chain C Binding Site BS01

Receptor Information
>8hh3 Chain C (length=478) Species: 2334 (Bacillus sp. PS3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVSDVGTVIQVGDGIARAHGLDNVMSGELVEFANGVMGMALNLEENNVGI
VILGPYTGIKEGDEVRRTGRIMEVPVGEALIGRVVNPLGQPVDGLGPVET
TETRPIESPAPGVMDRRSVHEPLQTGIKAIDALVPIGRGQRELIIGDRQT
GKTSVAIDTIINQKDQNMISIYVAIGQKESTVRTVVETLRKHGALDYTIV
VTASASQPAPLLFLAPYAGVAMGEYFMYKGKHVLVVYDDLSKQAAAYREL
SLLLRRPPGREAYPGDIFYLHSRLLERAAKLSDAKGGGSLTALPFVETQA
GDISAYIPTNVISITDGQIFLQSDLFFSGVRPAINAGLSVSRVGGAAQIK
AMKKVAGTLRLDLAAYRELEAFAQFGSDLDKATQAKLARGARTVEVLKQD
LHQPIPVEKQVLIIYALTRGFLDDIPVEDVRRFEKEFYLFLDQNGQHLLE
HIRTTKDLPNEDDLNKAIEAFKKTFVVS
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 chain8hh3 Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hh3 Rotation mechanism of ATP synthases driven by ATP hydrolysis
Resolution4.3 Å
Binding residue
(original residue number in PDB)		R171 Q172 T173 G174 K175 T176 S177 R354 L424
Binding residue
(residue number reindexed from 1)		R148 Q149 T150 G151 K152 T153 S154 R331 L401
Annotation score5
Enzymatic activity
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0032559 adenyl ribonucleotide binding
GO:0043531 ADP binding
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:8hh3, PDBe:8hh3, PDBj:8hh3
PDBsum8hh3
PubMed
UniProtA0A0M3VGF9

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