Structure of PDB 6q45 Chain J Binding Site BS01

Receptor Information
>6q45 Chain J (length=469) Species: 190304 (Fusobacterium nucleatum subsp. nucleatum ATCC 25586) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTSGTVLEVGDGIARIFGLSNVMSGELLEFPHGVMGMALNLEEDNVGAVI
LGNASLIKEGDEVRATGKVVSVPAGEDLLGRVINALGDPIDGKGEIHVDK
YMPIERKASGIIARQPVSEPLQTGIKSIDGMVPIGRGQRELIIGDRQTGK
TAIAIDTIINQKGQDVKCIYVAIGQKRSTVAQIYKKLSDLGCMDYTIIVA
ATASEAAPLQYMAPYSGVAIGEYFMEKGEHVLIIYDDLSKHAVAYREMSL
LLRRPPGREAYPGDVFYLHSRLLERAAKLSDELGGGSITALPIIETQAGD
VSAYIPTNVISITDGQIFLESQLFNSGFRPAINAGISVSRVGGAAQIKAM
KQVASKVKLELAQYTELLTFAQKATKAQLERGHRIMEILKQPQYHPFAVE
RQVVSFYIVINGHLDDIEVSKVRRFEKELLDYLKANTNILTEIADKKALD
KDLEEKLKESIANFKKSFN
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 chain6q45 Chain J 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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PDB6q45 Structure of F1-ATPase from the obligate anaerobe Fusobacterium nucleatum.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		Q172 G174 K175 T176 A177 F349 R354 P423 Q424
Binding residue
(residue number reindexed from 1)		Q147 G149 K150 T151 A152 F324 R329 P392 Q393
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K175 Q200 K201 R365
Catalytic site (residue number reindexed from 1) K150 Q175 K176 R340
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:6q45, PDBe:6q45, PDBj:6q45
PDBsum6q45
PubMed31238823
UniProtQ8RGE0|ATPA_FUSNN ATP synthase subunit alpha (Gene Name=atpA)

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