Structure of PDB 6q45 Chain F Binding Site BS01

Receptor Information
>6q45 Chain F (length=462) 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]
MNKGTITQIISAVVDIAFKDELPAIYNALKVKLEDKELVLEVEQHLGNNV
VRTVAMDSTDGLKRGMEVIDTGKPITIPVGKAVLGRILNVLGEPVDNQGP
LNAETFLPIHREAPEFDDLETETEIFETGIKVIDLLAPYIKGGKIGLFGG
AGVGKTVLIMELINNIAKGHGGISVFAGVGERTREGRDLYGEMTESGVIT
KTALVYGQMNEPPGARLRVALTGLTVAENFRDKDGQDVLLFIDNIFRFTQ
AGSEVSALLGRIPSAVGYQPNLATEMGALQERITSTKSGSITSVQAVYVP
ADDLTDPAPATTFSHLDATTVLSRNIASLGIYPAVDPLDSTSKALSEDVV
GKEHYEVARKVQEVLQRYKELQDIIAILGMDELSDEDKLTVSRARKIERF
FSQPFSVAEQFTGMEGKYVPVKETIRGFREILEGKHDDIPEQAFLYVGTI
EEAVAKSKDLAK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6q45 Chain F 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)		G152 G154 K155 T156 V157 Y332 F405
Binding residue
(residue number reindexed from 1)		G152 G154 K155 T156 V157 Y332 F405
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K155 E181 R182 K343
Catalytic site (residue number reindexed from 1) K155 E181 R182 K343
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
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:6q45, PDBe:6q45, PDBj:6q45
PDBsum6q45
PubMed31238823
UniProtQ8RGE2|ATPB_FUSNN ATP synthase subunit beta (Gene Name=atpD)

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