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Structure paper

TitleStructural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 5115-5120, Year 2016
Publish dateFeb 19, 2016 (structure data deposition date)
AuthorsLiu, Q.F. / Chen, X.D. / Chen, W.Y. / Yuan, X.J. / Su, H.X. / Shen, J.H. / Xu, Y.C.
External linksJ. Med. Chem. / PubMed:27078579
MethodsX-ray diffraction
Resolution2.37 - 2.7 Å
Structure data

PDB-5i8p:
Crystal structure of LP_PLA2 in complex with novel inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

PDB-5i9i:
Crystal structure of LP_PLA2 in complex with Darapladib
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-VQ7:
6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one

ChemComp-HOH:
WATER

ChemComp-5HV:
N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ / inhibitor*YM

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Lp_pla2 inhibitor / HYDROLASE-HYDROLASE INHIBITOR complex

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