3TFQ

Crystal structure of 11b-hsd1 double mutant (l262r, f278e) complexed with 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE

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-DH, 11-beta-HSD1
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)	8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile	non-polymer		324.4	4	Chemie (07M)
4	M (E)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
5	N, O, P, Q (A, B, D, E)	water	water		18.0	814	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	9
	Total formula weight	4363.1
All*	Total formula weight	129748.5

*Water molecules are not included.