5PGX

CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, D, E)	Corticosteroid 11-beta-dehydrogenase isozyme 1	polymer	286	31346.3	4	UniProt (P28845) Pfam (PF00106)	Homo sapiens (Human)	11-beta-hydroxysteroid dehydrogenase 1,11-beta-HSD1,Short chain dehydrogenase/reductase family 26C member 1
2	E, G, I, K (A, B, D, E)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	F, H, J, L (A, B, D, E)	2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE	non-polymer		355.5	4	Chemie (8KD)
4	M, N, O, P (A, B, D, E)	water	water		18.0	39	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	4395.5
All*	Total formula weight	129780.9

*Water molecules are not included.