Structure of PDB 2w3r Chain B Binding Site BS01

Receptor Information
>2w3r Chain B (length=760) Species: 1061 (Rhodobacter capsulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLD
LEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLV
AATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDV
ETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSE
IQHKVAHALGLAFHDVRVEMRRMGGGFGGKESQGNHLAIACAVAARATGR
PCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSA
DLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGAL
GMERAIEHLARGMGRDPAELRALNFYDPPEKKTQTTHYGQEVADCVLGEL
VTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQA
GALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATD
TSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVI
FDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGR
PFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGA
YVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPN
REETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVL
AAVRRAEGRA
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 chain2w3r Chain B Residue 1779 [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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PDB2w3r Mechanism of Substrate and Inhibitor Binding of Rhodobacter Capsulatus Xanthine Dehydrogenase.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		E172 H173 Y175 T266 G267
Binding residue
(residue number reindexed from 1)		E171 H172 Y174 T265 G266
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q197 E232 R310 H314 R342 G729 E730
Catalytic site (residue number reindexed from 1) Q196 E231 R309 H313 R341 G712 E713
Enzyme Commision number 1.1.1.204: Transferred entry: 1.17.1.4.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0030151 molybdenum ion binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2w3r, PDBe:2w3r, PDBj:2w3r
PDBsum2w3r
PubMed19109249
UniProtO54051

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