Structure of PDB 3dt9 Chain A Binding Site BS01

Receptor Information
>3dt9 Chain A (length=212) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENPASKPTPVQDVQGDGRWMSLHHRFVADSKDKEPEVVFIGDSLVQLMHQ
SEIWRELFSPLHALNFGIGGDSTQHVLWRLENGELEHIRPKIVVVWVGTN
NHGHTAEQVTGGIKAIVQLVNERQPQARVVVLGLLPRGQHPNPLREKNRR
VNELVRAALAGHPRAHFLDADPGFVHSDGTISHHDMYDYLHLSRLGYTPV
CRALHSLLLRLL
Ligand information
Ligand IDGD7
InChIInChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
InChIKeyQZUGWOMGKDLYKO-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H](O[P@H](C)=O)C(C)(C)C
ACDLabs 10.04O=P(OC(C)C(C)(C)C)C
OpenEye OEToolkits 1.5.0C[C@H](C(C)(C)C)O[P@@H](=O)C
OpenEye OEToolkits 1.5.0CC(C(C)(C)C)OP(=O)C
CACTVS 3.341C[CH](O[PH](C)=O)C(C)(C)C
FormulaC7 H17 O2 P
Name(1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE
ChEMBL
DrugBankDB07821
ZINCZINC000038494900
PDB chain3dt9 Chain A Residue 347 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dt9 Crystal structures of brain group-VIII phospholipase A2 in nonaged complexes with the organophosphorus nerve agents soman and sarin.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S47 G73 G74 N104 L194 H195
Binding residue
(residue number reindexed from 1)		S43 G69 G70 N100 L190 H191
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S47 G74 N104 D192 H195
Catalytic site (residue number reindexed from 1) S43 G70 N100 D188 H191
Enzyme Commision number 3.1.1.47: 1-alkyl-2-acetylglycerophosphocholine esterase.
Gene Ontology
Molecular Function
GO:0003847 1-alkyl-2-acetylglycerophosphocholine esterase activity
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046982 protein heterodimerization activity
GO:0047179 platelet-activating factor acetyltransferase activity
Biological Process
GO:0007283 spermatogenesis
GO:0016042 lipid catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0008247 1-alkyl-2-acetylglycerophosphocholine esterase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3dt9, PDBe:3dt9, PDBj:3dt9
PDBsum3dt9
PubMed19271773
UniProtQ29460|PA1B3_BOVIN Platelet-activating factor acetylhydrolase IB subunit alpha1 (Gene Name=PAFAH1B3)

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