Structure of PDB 3q3l Chain E Binding Site BS01

Receptor Information
>3q3l Chain E (length=174) Species: 277988 (Thermococcus thioreducens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPFHELEPGPEVPEVVYALIEIPKGSRNKYELDKKTGLLKLDRVLYSPFF
YPVDYGIIPQTWYDDGDPFDIMVIMREPVYPLTIIEARPIGIMKMEDSGD
KDWKVLAVPVEDPYFNDWKDISDVPKAFLDEIAHFFQRYKELQGKTTKIE
GWGNAEEAKREILRAIEMYKEKFG
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3q3l Chain E Residue 440 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q3l Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D66 D71 D103
Binding residue
(residue number reindexed from 1)		D65 D70 D102
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.1: inorganic diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004427 inorganic diphosphate phosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006796 phosphate-containing compound metabolic process
Cellular Component
GO:0005737 cytoplasm

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Biological Process
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Cellular Component
External links
PDB RCSB:3q3l, PDBe:3q3l, PDBj:3q3l
PDBsum3q3l
PubMed23192028
UniProtH2L2L6

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