Structure of PDB 5jas Chain A Binding Site BS01

Receptor Information
>5jas Chain A (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYF
WGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLG
AFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWL
YLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFD
MEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGD
EVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNF
ADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQ
WDCLIEGDDENLIPGTNINTT
Ligand information
Ligand ID6HW
InChIInChI=1S/C17H16N2S/c1-12-5-3-4-6-15(12)16-11-14(8-7-13(16)2)19-17-18-9-10-20-17/h3-11H,1-2H3,(H,18,19)
InChIKeyOZBQQKIXAODXQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccccc1c2cc(ccc2C)Nc3nccs3
CACTVS 3.385Cc1ccccc1c2cc(Nc3sccn3)ccc2C
ACDLabs 12.01Cc1ccccc1c2c(ccc(c2)Nc3nccs3)C
FormulaC17 H16 N2 S
NameN-(2',6-dimethyl[1,1'-biphenyl]-3-yl)-1,3-thiazol-2-amine
ChEMBLCHEMBL3818591
DrugBank
ZINCZINC000584904800
PDB chain5jas Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jas Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		F110 L111 F125 F357 L371
Binding residue
(residue number reindexed from 1)		F56 L57 F71 F303 L317
Annotation score1
Binding affinityMOAD: ic50=1.7uM
PDBbind-CN: -logKd/Ki=5.77,IC50=1.7uM
BindingDB: IC50=1700nM
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:5jas, PDBe:5jas, PDBj:5jas
PDBsum5jas
PubMed27167608
UniProtQ13093|PAFA_HUMAN Platelet-activating factor acetylhydrolase (Gene Name=PLA2G7)

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