Summary
PDB 2J4I deposited: 2006-08-31 modified: 2009-02-24
Title CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Authors Borthwick, A.D., Brown, D., Burns-Kurtis, C.L., Campbell, M., Chan, C., Convery, M.A., Crowe, M.C., Dayal, S., Diallo, H., Kelly, H.A., Kleanthous, S., Mason, A.M., Mordaunt, J.E., Patel, C., Pateman, A.J., Paul King, N., Senger, S., Shah, G.P., Smith, P.W., Watson, N.S., Weston, H.E., Young, R.J., Zhou, P.
Method X-RAY DIFFRACTION
Structure factors resolution 1.8 rfactor 0.189 rfree 0.234
DPI 0.33 theoretical min: 0.14
Citations

Structure-based drug design was exploited in the synthesis of 3-(6-chloronaphth-2-ylsulfonyl)aminopyrrolidin-2-one-based factor Xa (fXa) inhibitors, incorporating an alanylamide P4 group with acyclic tertiary amide termini. Optimized hydrophobic contacts of one amide substituent in P4 were complemented by hydrophobicity-modulating features in the second, producing potent fXa inhibitors including examples with excellent anticoagulant properties.

Bioorg.Med.Chem.Lett. 2006 Dec; 16(23):5953- doi:10.1016/J.BMCL.2006.09.001

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1139748
PubMed 16982190 BMCLE8
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
2J4I/1 2J4I 1 dimer 0 2 2 2212