Structure of PDB 8igw Chain B Binding Site BS01

Receptor Information
>8igw Chain B (length=530) Species: 768486 (Enterococcus hirae ATCC 9790) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQIGKIIKVSGPLVMAENMSEASIQDMCLVGDLGVIGEIIEMRQDVASIQ
VYEETSGIGPGEPVRSTGEALSVELGPGIISQMFDGIQRPLDTFMEVTQS
NFLGRGVQLPALDHEKQWWFEATIEEGTEVSAGDIIGYVDETKIIQHKIM
VPNGIKGTVQKIESGSFTIDDPICVIETEQGLKELTMMQKWPVRRGRPIK
QKLNPDVPMITGQRVIDTFFPVTKGGAAAVPGPFGAGKTVVQHQIAKWSD
VDLVVYVGCGERGNEMTDVVNEFPELIDPNTGESLMERTVLIANTSNMPV
AAREASIYTGITIAEYFRDMGYDVAIMADSTSRWAEALREMSGRLEEMPG
DEGYPAYLGSRLAEYYERSGRVIALGSDQREGSITAISAVSPSGGDISEP
VTQNTLRVVKVFWGLDSSLAQKRHFPSINWIQSYSLYSTEVGRYMDQILQ
QDWSDMVTEGMRILQEEEQLNEIVRLVGIDSLSDNDRLTLEVAKSIREDY
LQQNAFDDVDTFTSREKQFNMLKVILTFGK
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 chain8igw Chain B Residue 601 [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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PDB8igw Design of allosteric sites into rotary motor V 1 -ATPase by restoring lost function of pseudo-active sites.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		G235 G237 K238 T239 V240 F425 F506
Binding residue
(residue number reindexed from 1)		G235 G237 K238 T239 V240 F425 F506
Annotation score5
Enzymatic activity
Enzyme Commision number 7.2.2.1: Na(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0046932 sodium-transporting ATP synthase activity, rotational mechanism
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
GO:0046961 proton-transporting ATPase activity, rotational mechanism
GO:0046962 sodium-transporting ATPase activity, rotational mechanism
Biological Process
GO:0006814 sodium ion transport
GO:0035725 sodium ion transmembrane transport
GO:0042777 proton motive force-driven plasma membrane ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0045259 proton-transporting ATP synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8igw, PDBe:8igw, PDBj:8igw
PDBsum8igw
PubMed37414880
UniProtQ08636|NTPA_ENTHA V-type sodium ATPase catalytic subunit A (Gene Name=ntpA)

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