Structure of PDB 1p6b Chain B Binding Site BS04

Receptor Information
>1p6b Chain B (length=331) Species: 239 (Flavobacterium sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKA
VRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFD
PPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELV
LKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDD
TDDLSYLTALAARGYLIGLDGIPWSAIGLEDNASASALLGIRSWQTRALL
IKALIDQGYMKQILVSNDWTFGFSSYVTNIMDVMDRVNPDGMAFIPLRVI
PFLREKGVPQETLAGITVTNPARFLSPTLRA
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 chain1p6b Chain B Residue 8 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p6b Enhanced degradation of chemical warfare agents through molecular engineering of the phosphotriesterase active site.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q155 Y156
Binding residue
(residue number reindexed from 1)		Q122 Y123
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) H22 H24 K136 H168 H197 D200 G221 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:1p6b, PDBe:1p6b, PDBj:1p6b
PDBsum1p6b
PubMed15369336
UniProtP0A433|OPD_SPHSA Parathion hydrolase (Gene Name=opd)

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