Structure of PDB 6n2z Chain C Binding Site BS01

Receptor Information
>6n2z Chain C (length=494) Species: 2334 (Bacillus sp. PS3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISALIKQQIENYESQIQVSDVGTVIQVGDGIARAHGLDNVMSGELVEFAN
GVMGMALNLEENNVGIVILGPYTGIKEGDEVRRTGRIMEVPVGEALIGRV
VNPLGQPVDGLGPVETTETRPIESPAPGVMDRRSVHEPLQTGIKAIDALV
PIGRGQRELIIGDRQTGKTSVAIDTIINQKDQNMISIYVAIGQKESTVRT
VVETLRKHGALDYTIVVTASASQPAPLLFLAPYAGVAMGEYFMYKGKHVL
VVYDDLSKQAAAYRELSLLLRRPPGREAYPGDIFYLHSRLLERAAKLSDA
KGGGSLTALPFVETQAGDISAYIPTNVISITDGQIFLQSDLFFSGVRPAI
NAGLSVSRVGGAAQIKAMKKVAGTLRLDLAAYRELEAFAQFGSDLDKATQ
AKLARGARTVEVLKQDLHQPIPVEKQVLIIYALTRGFLDDIPVEDVRRFE
KEFYLFLDQNGQHLLEHIRTTKDLPNEDDLNKAIEAFKKTFVVS
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 chain6n2z Chain C 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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PDB6n2z Structure of a bacterial ATP synthase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Q172 G174 T176 S177 R354 L424
Binding residue
(residue number reindexed from 1)		Q165 G167 T169 S170 R347 L417
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K175 Q200 K201 R365
Catalytic site (residue number reindexed from 1) K168 Q193 K194 R358
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
View graph for
Cellular Component
External links
PDB RCSB:6n2z, PDBe:6n2z, PDBj:6n2z
PDBsum6n2z
PubMed30724163
UniProtA0A0M3VGF9

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