Structure of PDB 3vr6 Chain F Binding Site BS01

Receptor Information
>3vr6 Chain F (length=455) Species: 1354 (Enterococcus hirae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKEYRTIKEVVGPLMAVEKVSGVKYEELIEVRMQNGEIRRGQVLEVQED
KAMVQIFEGTSGINLKNSSVRFLGHPLQLGVSEDMIGRVFDGLGRPKDNG
PEILPEKYLDINGEVINPIARDYPDEFIQTGISAIDHLNTLVRGQKLPVF
SGSGLPHKELAAQIARQATVLDSSDDFAVVFAAIGITFEEAEFFMEDFRQ
TGAIDRSVMFMNLANDPAIERIATPRMALTAAEYLAYEKGMHVLVIMTDM
TNYAEALREISAARREVPGRRGYPGYLYTNLATLFERAGRIRGLKGSVTQ
IPILTMPEDDKTHPIPDLTGYITEGQIILTRELYKSGIQPPIDVLPSLSR
LKDKGTGAGKTREDHAATMNQLFAAYAQGKQAKELAVVLGESALSDIDKI
YAKFAERFENEYVNQGFYTNRTITETLDLGWELLAMLPRTELKRIKDDLL
DKYLP
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 C 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)		Y321 R350
Binding residue
(residue number reindexed from 1)		Y321 R350
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H157 I186 T187 R350
Catalytic site (residue number reindexed from 1) H157 I186 T187 R350
Enzyme Commision number 3.6.3.15: Transferred entry: 7.2.2.1.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006814 sodium ion transport
GO:0042777 proton motive force-driven plasma membrane ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3vr6, PDBe:3vr6, PDBj:3vr6
PDBsum3vr6
PubMed23334411
UniProtQ08637|NTPB_ENTHA V-type sodium ATPase subunit B (Gene Name=ntpB)

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