Structure of PDB 3cs2 Chain A Binding Site BS01

Receptor Information
>3cs2 Chain A (length=331) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDRINTVRGPITISEAGFTLTHEHICASSAGFLRAWPEFFGSRKALAEKA
VRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFD
PPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELV
LKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDD
TDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALL
IKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVI
PFLREKGVPQETLAGITVTNPARFLSPTLRA
Ligand information
Ligand IDCAC
InChIInChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
InChIKeyOGGXGZAMXPVRFZ-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[As](=O)(C)[O-]
CACTVS 3.370C[As](C)([O-])=O
ACDLabs 12.01[O-][As](=O)(C)C
FormulaC2 H6 As O2
NameCACODYLATE ION;
dimethylarsinate
ChEMBL
DrugBank
ZINC
PDB chain3cs2 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cs2 Structure of diethyl phosphate bound to the binuclear metal center of phosphotriesterase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H57 W131 K169 H201 D301
Binding residue
(residue number reindexed from 1)		H24 W98 K136 H168 D268
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 D233 H254 D301
Catalytic site (residue number reindexed from 1) H22 H24 K136 H168 H197 D200 H221 D268
Enzyme Commision number 3.1.8.1: aryldialkylphosphatase.
Gene Ontology
Molecular Function
GO:0004063 aryldialkylphosphatase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cs2, PDBe:3cs2, PDBj:3cs2
PDBsum3cs2
PubMed18702530
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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