Structure of PDB 6n2y Chain B Binding Site BS01

Receptor Information
>6n2y Chain B (length=500) Species: 2334 (Bacillus sp. PS3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIRAEEISALIKQQIENYESQIQVSDVGTVIQVGDGIARAHGLDNVMSGE
LVEFANGVMGMALNLEENNVGIVILGPYTGIKEGDEVRRTGRIMEVPVGE
ALIGRVVNPLGQPVDGLGPVETTETRPIESPAPGVMDRRSVHEPLQTGIK
AIDALVPIGRGQRELIIGDRQTGKTSVAIDTIINQKDQNMISIYVAIGQK
ESTVRTVVETLRKHGALDYTIVVTASASQPAPLLFLAPYAGVAMGEYFMY
KGKHVLVVYDDLSKQAAAYRELSLLLRRPPGREAYPGDIFYLHSRLLERA
AKLSDAKGGGSLTALPFVETQAGDISAYIPTNVISITDGQIFLQSDLFFS
GVRPAINAGLSVSRVGGAAQIKAMKKVAGTLRLDLAAYRELEAFAQFGSD
LDKATQAKLARGARTVEVLKQDLHQPIPVEKQVLIIYALTRGFLDDIPVE
DVRRFEKEFYLFLDQNGQHLLEHIRTTKDLPNEDDLNKAIEAFKKTFVVS
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 chain6n2y Chain B Residue 600 [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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PDB6n2y Structure of a bacterial ATP synthase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Q172 T173 G174 K175 T176 S177 R354 Q422 L424
Binding residue
(residue number reindexed from 1)		Q171 T172 G173 K174 T175 S176 R353 Q421 L423
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K175 Q200 K201 R365
Catalytic site (residue number reindexed from 1) K174 Q199 K200 R364
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:6n2y, PDBe:6n2y, PDBj:6n2y
PDBsum6n2y
PubMed30724163
UniProtA0A0M3VGF9

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