4C0C

Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide.

Summary for 4C0C

• Entry DOI: 10.2210/pdb4c0c/pdb
• Related: 4BMM 4UQH
• Descriptor: STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, ... (6 entities in total)
• Functional Keywords: oxidoreductase, sterol biosynthesis, chagas disease
• Biological source: TRYPANOSOMA CRUZI
• Total number of polymer chains: 1
• Total formula weight: 55934.93

Authors

Calvet, C.M.,Vieira, D.F.,Choi, J.Y.,Cameron, M.D.,Gut, J.,Kellar, D.,Siqueira-Neto, J.L.,McKerrow, J.H.,Roush, W.R.,Podust, L.M. (deposition date: 2013-08-01, release date: 2014-08-20, Last modification date: 2023-12-20)

• Primary citation: Calvet, C.M.,Vieira, D.F.,Choi, J.Y.,Kellar, D.,Cameron, M.D.,Siqueira-Neto, J.L.,Gut, J.,Johnston, J.B.,Lin, L.,Khan, S.,Mckerrow, J.H.,Roush, W.R.,Podust, L.M.; 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.; J.Med.Chem., 57:6989-, 2014; PubMed: 25101801; DOI: 10.1021/JM500448U

Experimental method

X-RAY DIFFRACTION (2.04 Å)