Structure of PDB 3e3h Chain A Binding Site BS03

Receptor Information
>3e3h Chain A (length=336) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKAL
AEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATG
LWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPF
QELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIG
HSDDTDDLSYLTALAARGYLIGLDRIPFSAIGLEDNASASALLGIRSWQT
RALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIP
LRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS
Ligand information
Ligand IDEBP
InChIInChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyQKGBKPZAXXBLJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OCC)(OCC)Cc1ccc(cc1)C
CACTVS 3.341CCO[P](=O)(Cc1ccc(C)cc1)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(Cc1ccc(cc1)C)OCC
FormulaC12 H19 O3 P
NameDIETHYL 4-METHYLBENZYLPHOSPHONATE
ChEMBL
DrugBankDB02138
ZINCZINC000002046934
PDB chain3e3h Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e3h Balancing the stability and the catalytic specificities of OP hydrolases with enhanced V-agent activities.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F51 R96
Binding residue
(residue number reindexed from 1)		F22 R67
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 D233 R254 D301
Catalytic site (residue number reindexed from 1) H26 H28 K140 H172 H201 D204 R225 D272
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:3e3h, PDBe:3e3h, PDBj:3e3h
PDBsum3e3h
PubMed18434422
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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