3OQ1

Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone Inhibitor

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	Corticosteroid 11-beta-dehydrogenase isozyme 1	polymer	286	31836.9	4	UniProt (P28845) Pfam (PF00106) In PDB	Homo sapiens (human)	11-beta-hydroxysteroid dehydrogenase 1, 11-beta-HSD1, 11-DH
2	A, B, C, D	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	A, B, C, D	3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile	non-polymer		401.4	4	Chemie (3OQ)
4		water	water		18.0	31	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 7	-	expression tag
Lys 8	-	expression tag
His 9	-	expression tag
Gln 10	-	expression tag
His 11	-	expression tag
Gln 12	-	expression tag
His 13	-	expression tag
Gln 14	-	expression tag
His 15	-	expression tag
Gln 16	-	expression tag
His 17	-	expression tag
Gln 18	-	expression tag
His 19	-	expression tag
Gln 20	-	expression tag
Gln 21	-	expression tag
Pro 22	-	expression tag
Leu 23	-	expression tag
Ser 272	Cys 272	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	127347.5
Non-Polymers*	Number of molecules	8
	Total formula weight	4579.1
All*	Total formula weight	131926.6

*Water molecules are not included.