Structure of PDB 4a01 Chain B Binding Site BS05

Receptor Information
>4a01 Chain B (length=740) Species: 157791 (Vigna radiata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAAILPDLGTEILIPVCAVIGIAFALFQWLLVSKVKLSAVDHNVVVKCAE
IQNAISEGATSFLFTEYKYVGIFMVAFAILIFLFLGSVEGFSTSPQACSY
DKTKTCKPALATAIFSTVSFLLGGVTSLVSGFLGMKIATYANARTTLEAR
KGVGKAFITAFRSGAVMGFLLAANGLLVLYIAINLFKIYYGDDWGGLFEA
ITGYGLGGSSMALFGRVGGGIYTKAADVGADLVGKVERNIPEDDPRNPAV
IADNVGDNVGDIAGMGSDLFGSYAESSCAALVVASISSFGLNHELTAMLY
PLIVSSVGILVCLLTTLFATDFFEIKAVKEIEPALKKQLVISTVLMTIGV
AVVSFVALPTSFTIFNFGVQKDVKSWQLFLCVAVGLWAGLIIGFVTEYYT
SNAYSPVQDVADSCRTGAATNVIFGLALGYKSVIIPIFAIAISIFVSFTF
AAMYGIAVAALGMLSTIATGLAIDAYGPISDNAGGIAEMAGMSHRIRERT
DALDAAGNTTAAIGKGFAIGSAALVSLALFGAFVSRASITTVDVLTPKVF
IGLIVGAMLPYWFSAMTMKSVGSAALKMVEEVRRQFNTIPGLMEGTAKPD
YATCVKISTDASIKEMIPPGALVMLTPLVVGILFGVETLSGVLAGSLVSG
VQIAISASNTGGAWDNAKKYIEAGASEHARSLGPKGSDCHKAAVIGDTIG
DPLKDTSGPSLNILIKLMAVESLVFAPFFATHGGLLFKIF
Ligand information
Ligand ID2PN
InChIInChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)
InChIKeyGNGSOPFGGKKDQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)N[P](O)(O)=O
OpenEye OEToolkits 1.5.0N(P(=O)(O)O)P(=O)(O)O
ACDLabs 10.04O=P(O)(O)NP(=O)(O)O
FormulaH5 N O6 P2
NameIMIDODIPHOSPHORIC ACID
ChEMBLCHEMBL265450
DrugBank
ZINCZINC000263621374
PDB chain4a01 Chain B Residue 1773 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a01 Crystal Structure of a Membrane Embedded H1-Translocating Pyrophosphatase
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K250 D253 D507 D691 K730
Binding residue
(residue number reindexed from 1)		K224 D227 D481 D665 K704
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.3.1: H(+)-exporting diphosphatase.
Gene Ontology
Molecular Function
GO:0004427 inorganic diphosphate phosphatase activity
GO:0009678 diphosphate hydrolysis-driven proton transmembrane transporter activity
GO:0046872 metal ion binding
Biological Process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005773 vacuole
GO:0005774 vacuolar membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4a01, PDBe:4a01, PDBj:4a01
PDBsum4a01
PubMed22456709
UniProtP21616|AVP_VIGRR Pyrophosphate-energized vacuolar membrane proton pump

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