Structure of PDB 4av3 Chain B Binding Site BS01

Receptor Information
>4av3 Chain B (length=707) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YVAALFFLIPLVALGFAAANFAAVVRKPEGTERMKEISSYIRSGADSFLA
HETKAIFKVAIVIAILLMIFTTWQTGVAFLLGAVMSASAGIVGMKMATRA
NVRVAEAARTTKIGPALKVAYQGGSVMGLSVGGFALLGLVLVYLIFGKWM
GQVDNLNIYTNWLGINFVPFAMTVSGYALGCSIIAMFDRVGGGVYTKAAD
MAADLVGKTRNPATIADNVGDNVGDVAGLGADLLESFVGAIVSSIILASY
MFPIYVQKIGENLVHQVPKETIQALISYPIFFALVGLGCSMLGILYVIVK
KPSDNPQRELNISLWTSALLTVVLTAFLTYFYLKDLQGLDVLGFRFGAIS
PWFSAIIGIFSGILIGFWAEYYTSYRYKPTQFLGKSSIEGTGMVISNGLS
LGMKSVFPPTLTLVLGILFADYFAGLYGVAIAALGMLSFVATSVSVDSYG
PIADNAGGISEMCELDPEVRKITDHLDAVGNTTAAIGKGFAIGSAIFAAL
SLFASYMFSQISPSDIGKPPSLVLLLNMLDARVIAGALLGAAITYYFSGY
LISAVTKAAMKMVDEIRRQAREIPGLLEGCIEITSDNALKQMGYPAFIAI
LTPLVTGFLLGAEFVGGVLIGTVLSGAMLAILTANSGGAWDNAKKYLEAG
NLEGYGKGSEPHKALVIGDTVGDPLKDTVGPSLDILIKIMSVVSVIAVSI
FKHVHLF
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4av3 Chain B Residue 727 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4av3 The Structure and Catalytic Cycle of a Sodium-Pumping Pyrophosphatase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D232 D465
Binding residue
(residue number reindexed from 1)		D221 D454
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4av3, PDBe:4av3, PDBj:4av3
PDBsum4av3
PubMed22837527
UniProtQ9S5X0|HPPA_THEMA K(+)-stimulated pyrophosphate-energized sodium pump (Gene Name=hppA)

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