2WYG

Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs

Summary for 2WYG

Related2J34 1WU1 2BQ7 2W3K 2VWO 1XKA 1NFW 2GD4 2VVV 1LPG 1MSX 2VVU 1P0S 2G00 1MQ6 1XKB 1IQE 1G2M 2VH0 1NFY 2UWL 2BOK 1HCG 1LPZ 2W3I 1Z6E 2JKH 2UWP 1G2L 1NFU 1FAX 2BQ6 1IQF 1NL8 1IQG 1IQH 1LQD 2UWO 1C5M 1IOE 1F0S 1F0R 1MQ5 2BMG 1IQN 2BQW 1IQM 1EZQ 2VWL 2VH6 1FJS 1LPK 2J4I 1NFX 2VWN 1IQJ 2J94 2CJI 2J95 2J38 2BOH 2VVC 2W26 1IQI 2VWM 1KYE 1IQK 1V3X 2FZZ 2J2U 1IQL 1KSN 2WYJ
DescriptorACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ... (4 entities in total)
Functional Keywordsblood clotting, serine protease, egf-like domain, blood coagulation, hydrolase, hydroxylation, zymogen
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains2
Total molecular weight44233.39
Authors
Primary citation
Kleanthous, S.,Borthwick, A.D.,Brown, D.,Burns-Kurtis, C.L.,Campbell, M.,Chaudry, L.,Chan, C.,Clarte, M.,Convery, M.A.,Harling, J.D.,Hortense, E.,Irving, W.R.,Irvine, S.,Pateman, A.J.,Patikis, A.,Pinto, I.L.,Pollard, D.R.,Roethka, T.J.,Senger, S.,Shah, G.P.,Stelman, G.J.,Toomey, J.R.,Watson, N.S.,Whittaker, C.,Zhou, P.,Young, R.J.
Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20:618-, 2010
PubMed: 20006499 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMCL.2009.11.077
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.88 Å)
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Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers50 0.4% 8.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution