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TitleIdentification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 7052-7065, Year 2020
Publish dateFeb 20, 2020 (structure data deposition date)
AuthorsHuang, F. / Hu, H. / Wang, K. / Peng, C. / Xu, W. / Zhang, Y. / Gao, J. / Liu, Y. / Zhou, H. / Huang, R. ...Huang, F. / Hu, H. / Wang, K. / Peng, C. / Xu, W. / Zhang, Y. / Gao, J. / Liu, Y. / Zhou, H. / Huang, R. / Li, M. / Shen, J. / Xu, Y.
External linksJ. Med. Chem. / PubMed:32459096
MethodsX-ray diffraction
Resolution2.1 - 2.64 Å
Structure data

PDB-6m06:
Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6m07:
Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.64 Å

PDB-6m08:
Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

Chemicals

ChemComp-BWF:
(2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-BWO:
(2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid

ChemComp-BWL:
(2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Lp-PLA2 / Covalent inhibitor / Complex structure / Serine phospholipase / Serine phospholipase.

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