Structure of PDB 4x95 Chain B Binding Site BS01

Receptor Information
>4x95 Chain B (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHPPVVLVPGDLGNQLEAKLDKPTVVHYLCSKKTESYFTIWLNLELLLPV
IIDCWIDNIRLVYNKTSRATQFPDGVDVRVPGFGKTFSLEFLDPSKSSVG
SYFHTMVESLVGWGYTRGEDVRGAPYDWRRAPNENGPYFLALREMIEEMY
QLYGGPVVLVAHSMGNMYTLYFLQRQPQAWKDKYIRAFVSLGAPWGGVAK
TLRVLASGDNNRIPVIGPLKIREQQRSAVSTSWLLPYNYTWSPEKVFVQT
PTINYTLRDYRKFFQDIGFEDGWLMRQDTEGLVEATMPPGVQLHCLYGTG
VPTPDSFYYESFPDRDPKICFGDGDGTVNLKSALQCQAWQSRQEHQVLLQ
ELPGSEHIEMLANATTLAYLKRVLLGP
Ligand information
Ligand IDMAY
InChIInChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m0/s1
InChIKeyKWKZCGMJGHHOKJ-WTIHWRCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@](=O)(OC)F
CACTVS 3.370CCCCCC=CCC=CCC=CCC=CCCCC[P](F)(=O)OC
OpenEye OEToolkits 1.7.0CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F
CACTVS 3.370CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC[P@](F)(=O)OC
ACDLabs 12.01FP(=O)(OC)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
FormulaC21 H36 F O2 P
NameMETHYL ARACHIDONYL FLUOROPHOSPHONATE;
MAFP
ChEMBL
DrugBankDB02465
ZINCZINC000017654246
PDB chain4x95 Chain B Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4x95 Structure and function of lysosomal phospholipase A2 and lecithin:cholesterol acyltransferase.
Resolution3.08 Å
Binding residue
(original residue number in PDB)		G12 D13 L14 S165 M166 R214 H359
Binding residue
(residue number reindexed from 1)		G10 D11 L12 S163 M164 R212 H357
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
3.1.1.32: phospholipase A1.
3.1.1.4: phospholipase A2.
3.1.1.5: lysophospholipase.
Gene Ontology
Molecular Function
GO:0004622 lysophospholipase activity
GO:0004623 phospholipase A2 activity
GO:0005515 protein binding
GO:0005543 phospholipid binding
GO:0008270 zinc ion binding
GO:0008374 O-acyltransferase activity
GO:0008970 phospholipase A1 activity
GO:0016411 acylglycerol O-acyltransferase activity
GO:0016746 acyltransferase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047499 calcium-independent phospholipase A2 activity
GO:0052739 phosphatidylserine 1-acylhydrolase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006631 fatty acid metabolic process
GO:0006644 phospholipid metabolic process
GO:0006650 glycerophospholipid metabolic process
GO:0006651 diacylglycerol biosynthetic process
GO:0006658 phosphatidylserine metabolic process
GO:0006672 ceramide metabolic process
GO:0009062 fatty acid catabolic process
GO:0016042 lipid catabolic process
GO:0034638 phosphatidylcholine catabolic process
GO:0046338 phosphatidylethanolamine catabolic process
GO:0046470 phosphatidylcholine metabolic process
GO:0046471 phosphatidylglycerol metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005654 nucleoplasm
GO:0005764 lysosome
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4x95, PDBe:4x95, PDBj:4x95
PDBsum4x95
PubMed25727495
UniProtQ8NCC3|PAG15_HUMAN Lysosomal phospholipase A and acyltransferase (Gene Name=PLA2G15)

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