5MQY

CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile

Summary for 5MQY

Entry DOI	10.2210/pdb5mqy/pdb
Descriptor	Cathepsin L1, 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile, 1,2-ETHANEDIOL, ... (4 entities in total)
Functional Keywords	protease inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase
Biological source	Homo sapiens (Human)
Cellular location	Lysosome: P07711
Total number of polymer chains	1
Total formula weight	25082.64
Authors	Kuglstatter, A.,Stihle, M.,Benz, J. (deposition date: 2016-12-21, release date: 2017-03-22, Last modification date: 2024-01-17)
Primary citation	Kuhn, B.,Tichy, M.,Wang, L.,Robinson, S.,Martin, R.E.,Kuglstatter, A.,Benz, J.,Giroud, M.,Schirmeister, T.,Abel, R.,Diederich, F.,Hert, J. Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. J. Med. Chem., 60:2485-2497, 2017 Cited by PubMed: 28287264 DOI: 10.1021/acs.jmedchem.6b01881 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.13 Å)

Structure validation