Structure of PDB 3vr6 Chain B Binding Site BS01

Receptor Information
>3vr6 Chain B (length=592) Species: 1354 (Enterococcus hirae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGSSGMQIGKIIKVSGPLVMAENMSEASIQDMCLVGDLGVIGEIIEMRQ
DVASIQVYEETSGIGPGEPVRSTGEALSVELGPGIISQMFDGIQRPLDTF
MEVTQSNFLGRGVQLPALDHEKQWWFEATIEEGTEVSAGDIIGYVDETKI
IQHKIMVPNGIKGTVQKIESGSFTIDDPICVIETEQGLKELTMMQKWPVR
RGRPIKQKLNPDVPMITGQRVIDTFFPVTKGGAAAVPGPFGAGKTVVQHQ
IAKWSDVDLVVYVGCGERGNEMTDVVNEFPELIDPNTGESLMERTVLIAN
TSNMPVAAREASIYTGITIAEYFRDMGYDVAIMADSTSRWAEALREMSGR
LEEMPGDEGYPAYLGSRLAEYYERSGRVIALGSDQREGSITAISAVSPSG
GDISEPVTQNTLRVVKVFWGLDSSLAQKRHFPSINWIQSYSLYSTEVGRY
MDQILQQDWSDMVTEGMRILQEEEQLNEIVRLVGIDSLSDNDRLTLEVAK
SIREDYLQQNAFDDVDTFTSREKQFNMLKVILTFGKEARKALSLGAYFNE
IMEGTVAVRERISRSKYIPEEELAKISSINEEIKETIQLIVS
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3vr6 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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PDB3vr6 Rotation mechanism of Enterococcus hirae V(1)-ATPase based on asymmetric crystal structures
Resolution2.68 Å
Binding residue
(original residue number in PDB)		F234 G235 G237 K238 T239 V240 R262 F425 A505 F506
Binding residue
(residue number reindexed from 1)		F240 G241 G243 K244 T245 V246 R268 F431 A511 F512
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K238 E261 R262 L436
Catalytic site (residue number reindexed from 1) K244 E267 R268 L442
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:3vr6, PDBe:3vr6, PDBj:3vr6
PDBsum3vr6
PubMed23334411
UniProtQ08636|NTPA_ENTHA V-type sodium ATPase catalytic subunit A (Gene Name=ntpA)

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