4NMH

11-beta-HSD1 in complex with a 3,3-Di-methyl-azetidin-2-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, C, D)	Corticosteroid 11-beta-dehydrogenase isozyme 1	polymer	296	32905.1	4	UniProt (P50172) Pfam (PF00106)	Mus musculus (mouse)	11-beta-hydroxysteroid dehydrogenase 1, 11-DH, 11-beta-HSD1, 11beta-HSD1A
2	E, H, L, P (A, B, C, D)	(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one	non-polymer		359.4	4	Chemie (2KG) PubChem (73330345) PubChem (90667203)
3	F, I, M, Q (A, B, C, D)	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	4	Chemie (NDP)
4	G, J, K, N, O... (A, B, C, D)	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
5	S, T, U, V (A, B, C, D)	water	water		18.0	33	Chemie (HOH)

Sequence modifications

A, B, C, D: 24 - 292 (UniProt: P50172)

PDB	External Database	Details
Met -3	-	expression tag
Ser -2	-	expression tag
Tyr -1	-	expression tag
Tyr 0	-	expression tag
His 1	-	expression tag
His 2	-	expression tag
His 3	-	expression tag
His 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
Asp 7	-	expression tag
Tyr 8	-	expression tag
Asp 9	-	expression tag
Ile 10	-	expression tag
Pro 11	-	expression tag
Thr 12	-	expression tag
Thr 13	-	expression tag
Glu 14	-	expression tag
Asn 15	-	expression tag
Leu 16	-	expression tag
Tyr 17	-	expression tag
Phe 18	-	expression tag
Gln 19	-	expression tag
Gly 20	-	expression tag
Ala 21	-	expression tag
Met 22	-	expression tag
Gly 23	-	expression tag
Val 175	Met 175	engineered mutation
Tyr 177	Gln 177	engineered mutation
Val 180	Ile 180	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	131620.4
Non-Polymers*	Number of molecules	14
	Total formula weight	4995.8
All*	Total formula weight	136616.2

*Water molecules are not included.