Structure of PDB 3cak Chain B Binding Site BS03

Receptor Information
>3cak Chain B (length=330) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAV
RGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDP
PLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVL
KAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDT
DDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLI
KALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIP
FLREKGVPQETLAGITVTNPARFLSPTLRA
Ligand information
Ligand IDEFS
InChIInChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
InChIKeyZJXZSIYSNXKHEA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(O)O
CACTVS 3.341CCO[P](O)(O)=O
FormulaC2 H7 O4 P
NameETHYL DIHYDROGEN PHOSPHATE
ChEMBL
DrugBankDB03822
ZINCZINC000005575803
PDB chain3cak Chain B Residue 906 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cak Structure of diethyl phosphate bound to the binuclear metal center of phosphotriesterase.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		H57 K169 H201 D301
Binding residue
(residue number reindexed from 1)		H23 K135 H167 D267
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 D233 H254 D301
Catalytic site (residue number reindexed from 1) H21 H23 K135 H167 H196 D199 H220 D267
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:3cak, PDBe:3cak, PDBj:3cak
PDBsum3cak
PubMed18702530
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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