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5PGY

CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)

Summary for 5PGY
Entry DOI10.2210/pdb5pgy/pdb
Group deposition11betaHSD1 (G_1002017)
DescriptorCorticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE, ... (4 entities in total)
Functional Keywords11b-hsd1, sdr, dehydrogenase, hydroxysteroid, inhibitor, oxidoreductase-oxidoreductase inhibi complex, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationEndoplasmic reticulum membrane ; Single-pass type II membrane protein : P28845
Total number of polymer chains4
Total formula weight129724.79
Authors
Sheriff, S. (deposition date: 2017-02-06, release date: 2017-11-01, Last modification date: 2024-03-06)
Primary citationYe, X.Y.,Chen, S.Y.,Wu, S.,Yoon, D.S.,Wang, H.,Hong, Z.,O'Connor, S.P.,Li, J.,Li, J.J.,Kennedy, L.J.,Walker, S.J.,Nayeem, A.,Sheriff, S.,Camac, D.M.,Ramamurthy, V.,Morin, P.E.,Zebo, R.,Taylor, J.R.,Morgan, N.N.,Ponticiello, R.P.,Harrity, T.,Apedo, A.,Golla, R.,Seethala, R.,Wang, M.,Harper, T.W.,Sleczka, B.G.,He, B.,Kirby, M.,Leahy, D.K.,Li, J.,Hanson, R.L.,Guo, Z.,Li, Y.X.,DiMarco, J.D.,Scaringe, R.,Maxwell, B.,Moulin, F.,Barrish, J.C.,Gordon, D.A.,Robl, J.A.
Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60:4932-4948, 2017
Cited by
PubMed: 28537398
DOI: 10.1021/acs.jmedchem.7b00211
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.07 Å)
Structure validation

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