2CJI

Crystal structure of a Human Factor Xa inhibitor complex

Summary for 2CJI

• Entry DOI: 10.2210/pdb2cji/pdb
• Related: 1C5M 1EZQ 1F0R 1F0S 1FAX 1FJS 1FXY 1G2L 1G2M 1HCG 1IOE 1IQE 1IQF 1IQG 1IQH 1IQI 1IQJ 1IQK 1IQL 1IQM 1IQN 1KSN 1KYE 1LPG 1LPK 1LPZ 1LQD 1MQ5 1MQ6 1MSX 1NFU 1NFW 1NFX 1NFY 1NL8 1P0S 1V3X 1WU1 1XKA 1XKB 1Z6E 2BMG 2BOH 2BOK 2BQ6 2BQ7 2BQW 2GD4
• Descriptor: ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, CALCIUM ION, ... (5 entities in total)
• Functional Keywords: blood coagulation, gamma-carboxyglutamic acid, hydroxylation, egf-like domain, serine protease, calcium, zymogen, protease, hydrolase, glycoprotein, polymorphism
• Biological source: HOMO SAPIENS (HUMAN); More
• Cellular location: Secreted: P00742 P00742
• Total number of polymer chains: 2
• Total formula weight: 44267.42

Authors

Watson, N.S.,Campbell, M.,Chan, C.,Convery, M.A.,Hamblin, J.N.,Kelly, H.A.,King, N.P.,Mason, A.M.,Mitchell, C.,Patel, V.K.,Senger, S.,Shah, G.P.,Weston, H.E.,Whitworth, C.,Young, R.J. (deposition date: 2006-04-03, release date: 2006-05-17, Last modification date: 2024-10-23)

Primary citation

Watson, N.S.,Brown, D.,Campbell, M.,Chan, C.,Chaudry, L.,Convery, M.A.,Fenwick, R.,Hamblin, J.N.,Haslam, C.,Kelly, H.A.,King, N.P.,Kurtis, C.L.,Leach, A.R.,Manchee, G.R.,Mason, A.M.,Mitchell, C.,Patel, C.,Patel, V.K.,Senger, S.,Shah, G.P.,Weston, H.E.,Whitworth, C.,Young, R.J.
Design and Synthesis of Orally Active Pyrrolidin-2-One-Based Factor Xa Inhibitors
Bioorg.Med.Chem.Lett., 16:3784-, 2006

PubMed Abstract: A series of novel, non-basic 3-(6-chloronaphth-2-ylsulfonyl)aminopyrrolidin-2-one-based factor Xa (fXa) inhibitors, incorporating an alanylamide P4 group, was designed and synthesised. Within this series, the N-2-(morpholin-4-yl)-2-oxoethyl derivative 24 was shown to be a potent, selective fXa inhibitor with good anticoagulant activity. Moreover, 24 possessed highly encouraging rat and dog pharmacokinetic profiles with excellent oral bioavailabilities in both species.

PubMed: 16697194
DOI: 10.1016/J.BMCL.2006.04.053

Experimental method

X-RAY DIFFRACTION (2.1 Å)