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)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, D, E	Corticosteroid 11-beta-dehydrogenase isozyme 1	polymer	286	31346.3	4	UniProt (P28845) Pfam (PF00106) In PDB	Homo sapiens (Human)	11-beta-hydroxysteroid dehydrogenase 1,11-beta-HSD1,Short chain dehydrogenase/reductase family 26C member 1
2	A, B, D, E	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	A, B, D, E	2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE	non-polymer		341.4	4	Chemie (8KG)
4		water	water		18.0	253	Chemie (HOH)

Sequence modifications

A, B, D, E: 24 - 292 (UniProt: P28845)

PDB	External Database	Details
Gly 7	-	expression tag
Ser 8	-	expression tag
His 9	-	expression tag
Met 10	-	expression tag
Ala 11	-	expression tag
Ser 12	-	expression tag
Met 13	-	expression tag
Thr 14	-	expression tag
Gly 15	-	expression tag
Gly 16	-	expression tag
Gln 17	-	expression tag
Gln 18	-	expression tag
Met 19	-	expression tag
Gly 20	-	expression tag
Arg 21	-	expression tag
Gly 22	-	expression tag
Ser 23	-	expression tag
Arg 262	Leu 262	engineered mutation
Glu 278	Phe 278	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	125385.4
Non-Polymers*	Number of molecules	8
	Total formula weight	4339.4
All*	Total formula weight	129724.8

*Water molecules are not included.