Structure of PDB 4x91 Chain D Binding Site BS01

Receptor Information
>4x91 Chain D (length=376) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPPVVLVPGDLGNQLEAKLDKPTVVHYLCSKKTESYFTIWLNLELLLPVI
IDCWIDNIRLVYNKTSRATQFPDGVDVRVPGFGKTFSLEFLDPSKSSVGS
YFHTMVESLVGWGYTRGEDVRGAPYDWRRAPNENGPYFLALREMIEEMYQ
LYGGPVVLVAHSMGNMYTLYFLQRQPQAWKDKYIRAFVSLGAPWGGVAKT
LRVLASGDNNRIPVIGPLKIREQQRSAVSTSWLLPYNYTWSPEKVFVQTP
TINYTLRDYRKFFQDIGFEDGWLMRQDTEGLVEATMPPGVQLHCLYGTGV
PTPDSFYYESFPDRDPKICFGDGDGTVNLKSALQCQAWQSRQEHQVLLQE
LPGSEHIEMLANATTLAYLKRVLLGP
Ligand information
Ligand IDTO4
InChIInChI=1S/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3/t19-/m1/s1
InChIKeyHAGAHLUSUUTRJV-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)OP(=O)(CCCCCCCCCCC=C)F
OpenEye OEToolkits 2.0.7CC(C)O[P@](=O)(CCCCCCCCCCC=C)F
CACTVS 3.385CC(C)O[P](F)(=O)CCCCCCCCCCC=C
CACTVS 3.385CC(C)O[P@](F)(=O)CCCCCCCCCCC=C
ACDLabs 12.01P(CCCCCCCCCC[C@H]=C)(F)(=O)OC(C)C
FormulaC15 H30 F O2 P
Namepropan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate;
11-dodecenyl-phosphonofluoridic acid 1-methylethyl ester
ChEMBL
DrugBank
ZINCZINC000097949369
PDB chain4x91 Chain D Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x91 Structure and function of lysosomal phospholipase A2 and lecithin:cholesterol acyltransferase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G12 D13 L94 S165 M166 P196 T329 H359
Binding residue
(residue number reindexed from 1)		G9 D10 L91 S162 M163 P193 T326 H356
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:4x91, PDBe:4x91, PDBj:4x91
PDBsum4x91
PubMed25727495
UniProtQ8NCC3|PAG15_HUMAN Lysosomal phospholipase A and acyltransferase (Gene Name=PLA2G15)

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