Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors

Summary for 3CCZ

Related3CCT 3CCW 3CD0 3CD5 3CD7 3CDA 3CDB
Descriptor3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid, ... (4 entities in total)
Functional Keywordsoxidoreductase, cholesterol biosynthesis, hmg-coa, nadph, statin, alternative splicing, endoplasmic reticulum, glycoprotein, lipid synthesis, membrane, peroxisome, polymorphism, steroid biosynthesis, transmembrane
Biological sourceHomo sapiens (Human)
Cellular locationEndoplasmic reticulum membrane; Multi-pass membrane protein P04035
Total number of polymer chains4
Total molecular weight192412.79
Pavlovsky, A.,Sarver, R.W.,Harris, M.S.,Finzel, B.C. (deposition date: 2008-02-26, release date: 2008-06-17, Last modification date: 2017-10-25)
Primary citation
Sarver, R.W.,Bills, E.,Bolton, G.,Bratton, L.D.,Caspers, N.L.,Dunbar, J.B.,Harris, M.S.,Hutchings, R.H.,Kennedy, R.M.,Larsen, S.D.,Pavlovsky, A.,Pfefferkorn, J.A.,Bainbridge, G.
Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51:3804-3813, 2008
PubMed: 18540668 (PDB entries with the same primary citation)
DOI: 10.1021/jm7015057
MImport into Mendeley
Experimental method

Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers20.1%2.6%14.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-09-16