4IJU

Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol

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-DH, 11-beta-HSD1
2	A, B, D, E	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	A, B, D, E	(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol	non-polymer		339.4	4	Chemie (1EO)
4	D, E	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5		water	water		18.0	511	Chemie (HOH)

Sequence modifications

A, B, D, E: 11 - 292 (UniProt: P28845)

PDB	External Database	Details
Gly 7	-	expression tag
Ser 8	-	expression tag
His 9	-	expression tag
Met 10	-	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	10
	Total formula weight	4402.0
All*	Total formula weight	129787.4

*Water molecules are not included.