Structure of PDB 4av6 Chain B Binding Site BS02

Receptor Information
>4av6 Chain B (length=642) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALFFLIPLVALGFAAANFAAVVRKISSYIRSGADSFLAHETKAIFKVAIV
IAILLMIFTTWQTGVAFLLGAVMSASAGIVGMKMATRANVRVAEAARTTK
LKVAYQGGSVMGLSVGGFALLGLVLVYLIFGQVDNLNIYTNWLGINFVPF
AMTVSGYALGCSIIAMFDRVGGGVYTKAADMAADLIADNVGDNVGDVAGL
GADLLESFVGAIVSSIILASYMFPIYVQKIGENLVHQVPKETIQALISYP
IFFALVGLGCSMLGILYVIVKKPSDNPQRELNISLWTSALLTVVLTAFLT
YFYLKDLQGAISPWFSAIIGIFSGILIGFWAEYYTSYRYKPTQFLGKSSI
EGTGMVISNGLSLGMKSVFPPTLTLVLGILFADYFAGLYGVAIAALGMLS
FVATSVSVDSYGPIADNAGGISEVRKITDHLDAVGNTTAAIGKGFAIGSA
IFAALSLFASYMFSQISPSDIGKPPSLVLLLNMLDARVIAGALLGAAITY
YFSGYLISAVTKAAMIEITSDNALKQMGYPAFIAILTPLVTGFLLGAEFV
GGVLIGTVLSGAMLAILTANSGGAWDNAKKYLEAGNLEGYGKGSEPHKAL
VIGDTVGDPLKDTVGPSLDILIKIMSVVSVIAVSIFKHVHLF
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain4av6 Chain B Residue 1728 [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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PDB4av6 The Structure and Catalytic Cycle of a Sodium-Pumping Pyrophosphatase.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		D236 N492
Binding residue
(residue number reindexed from 1)		D196 N436
Annotation score1
Enzymatic activity
Enzyme Commision number 7.2.3.1: Na(+)-exporting diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004427 inorganic diphosphate phosphatase activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0009678 diphosphate hydrolysis-driven proton transmembrane transporter activity
GO:0015081 sodium ion transmembrane transporter activity
GO:0030955 potassium ion binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006814 sodium ion transport
GO:0035725 sodium ion transmembrane transport
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4av6, PDBe:4av6, PDBj:4av6
PDBsum4av6
PubMed22837527
UniProtQ9S5X0|HPPA_THEMA K(+)-stimulated pyrophosphate-energized sodium pump (Gene Name=hppA)

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