Structure of PDB 3ur5 Chain A Binding Site BS01

Receptor Information
>3ur5 Chain A (length=327) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAV
RGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDP
PLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVL
RAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDT
DDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGNRSWQTRALLI
KALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIP
FLREKGVPQETLAGITVTNPARFLSPT
Ligand information
Ligand IDDPF
InChIInChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
InChIKeyUCQFCFPECQILOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOP(=O)(O)OCC
CACTVS 3.341CCO[P](O)(=O)OCC
ACDLabs 10.04O=P(O)(OCC)OCC
FormulaC4 H11 O4 P
NameDIETHYL HYDROGEN PHOSPHATE
ChEMBLCHEMBL1232324
DrugBank
ZINCZINC000001530488
PDB chain3ur5 Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ur5 Enzymes for the homeland defense: optimizing phosphotriesterase for the hydrolysis of organophosphate nerve agents.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W131 K169 H201 L271 D301
Binding residue
(residue number reindexed from 1)		W97 K135 H167 L237 D267
Annotation score5
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:3ur5, PDBe:3ur5, PDBj:3ur5
PDBsum3ur5
PubMed22809162
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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