3D3E

Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Benzamide 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 (A, B, C, D)	Corticosteroid 11-beta-dehydrogenase isozyme 1	polymer	286	31836.9	4	UniProt (P28845) Pfam (PF00106)	Homo sapiens (Human)	11-DH, 11-beta-hydroxysteroid dehydrogenase 1, 11-beta-HSD1
2	E, G, I, K (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	F, H, J, L (A, B, C, D)	N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide	non-polymer		432.5	4	Chemie (D3E)
4	M, N, O, P (A, B, C, D)	water	water		18.0	45	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	4703.5
All*	Total formula weight	132051.0

*Water molecules are not included.