5QII

CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(3-(1-(4-CHLOROPHENYL)CYCLOPROPYL) -[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL)PROPAN-2-OL

Summary for 5QII

• Entry DOI: 10.2210/pdb5qii/pdb
• Group deposition: 11betaHSD1 (G_1002051)
• Descriptor: Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol, ... (4 entities in total)
• Functional Keywords: 11b-hsd1, sdr, dehydrogenase, hydroxysteroid, inhibitor, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 4
• Total formula weight: 129670.24

Authors

Sheriff, S. (deposition date: 2018-07-03, release date: 2018-12-19, Last modification date: 2024-03-06)

• Primary citation: Li, J.,Kennedy, L.J.,Walker, S.J.,Wang, H.,Li, J.J.,Hong, Z.,O'Connor, S.P.,Ye, X.Y.,Chen, S.,Wu, S.,Yoon, D.S.,Nayeem, A.,Camac, D.M.,Ramamurthy, V.,Morin, P.E.,Sheriff, S.,Wang, M.,Harper, T.W.,Golla, R.,Seethala, R.,Harrity, T.,Ponticiello, R.P.,Morgan, N.N.,Taylor, J.R.,Zebo, R.,Maxwell, B.,Moulin, F.,Gordon, D.A.,Robl, J.A.; Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).; ACS Med Chem Lett, 9:1170-1174, 2018; PubMed: 30613321; DOI: 10.1021/acsmedchemlett.8b00307

Experimental method

X-RAY DIFFRACTION (2.45 Å)