Structure of PDB 3urq Chain A Binding Site BS03

Receptor Information
>3urq 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]
DRINTVRGPITISEAGFTLTHEHICGSSAGFLHAWPEFFGSRKALVEKAV
RGLRRARAAGVRTIVDVSTFDCGRDVSLLAEVSRAADVHIVAATGLWIDP
PLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVL
RAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDT
DDLSYLTALAARGYLIGLDGIPWSAIGLEDNASASAILGNRSWQTRALLI
KALIDQGYMKQILVSNDWTFGFSSYVTNIMDVLDRVNPDGMAFIPLRVIP
FLREKGVPQETLAGITVTNPARFLSPT
Ligand information
Ligand IDQMP
InChIInChI=1S/C7H15O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,8,9)
InChIKeySWYGLBJVTQMYSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CP(=O)(O)OC1CCCCC1
ACDLabs 12.01O=P(O)(OC1CCCCC1)C
CACTVS 3.370C[P](O)(=O)OC1CCCCC1
FormulaC7 H15 O3 P
Namecyclohexyl methylphosphonate
ChEMBL
DrugBank
ZINCZINC000006068355
PDB chain3urq 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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PDB3urq Enzymes for the homeland defense: optimizing phosphotriesterase for the hydrolysis of organophosphate nerve agents.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H57 K169 H201 H230 W257 D301 T303 F306
Binding residue
(residue number reindexed from 1)		H23 K135 H167 H196 W223 D267 T269 F272
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 D233 G254 D301
Catalytic site (residue number reindexed from 1) H21 H23 K135 H167 H196 D199 G220 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:3urq, PDBe:3urq, PDBj:3urq
PDBsum3urq
PubMed22809162
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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