Structure of PDB 3f97 Chain B Binding Site BS01

Receptor Information
>3f97 Chain B (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEY
FWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGL
GAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSW
LYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKF
DMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLG
DEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQN
FADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFD
QWDCLIEGDDENLIPGTNINTT
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 chain3f97 Chain B Residue 473 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f97 Crystal structures of human group-VIIA phospholipase A2 inhibited by organophosphorus nerve agents exhibit non-aged complexes.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G152 L153 H272 S273 F274 H351 Q352
Binding residue
(residue number reindexed from 1)		G99 L100 H219 S220 F221 H298 Q299
Annotation score1
Enzymatic activity
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:0005515 protein binding
GO:0005543 phospholipid binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0047499 calcium-independent phospholipase A2 activity
Biological Process
GO:0009395 phospholipid catabolic process
GO:0016486 peptide hormone processing
GO:0034374 low-density lipoprotein particle remodeling
GO:0034440 lipid oxidation
GO:0034441 plasma lipoprotein particle oxidation
GO:0034638 phosphatidylcholine catabolic process
GO:0046469 platelet activating factor metabolic process
GO:0050729 positive regulation of inflammatory response
GO:0062234 platelet activating factor catabolic process
GO:0090026 positive regulation of monocyte chemotaxis
Cellular Component
GO:0005576 extracellular region
GO:0034362 low-density lipoprotein particle
GO:0034364 high-density lipoprotein particle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3f97, PDBe:3f97, PDBj:3f97
PDBsum3f97
PubMed19394314
UniProtQ13093|PAFA_HUMAN Platelet-activating factor acetylhydrolase (Gene Name=PLA2G7)

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