9D6Z

Crystal structure of Human Prostaglandin reductase 1 (PTGR1) in complex with methotrexate (Orthorhombic C form)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Prostaglandin reductase 1	polymer	348	37959.9	2	UniProt (Q14914) Pfam (PF16884) Pfam (PF00107)	Homo sapiens (human)	PRG-1,15-oxoprostaglandin 13-reductase,Dithiolethione-inducible gene 1 protein,D3T-inducible gene 1 protein,DIG-1,Leukotriene B4 12-hydroxydehydrogenase,NAD(P)H-dependent alkenal/one oxidoreductase
2	C, D, E, F, G... (A, B)	CHLORIDE ION	non-polymer		35.5	11	Chemie (CL)
3	H, I, R, S (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	4	Chemie (DMS)
4	J, T (A, B)	METHOTREXATE	non-polymer		454.4	2	Chemie (MTX)
5	K, U (A, B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
6	V, W (A, B)	water	water		18.0	651	Chemie (HOH)

Sequence modifications

A, B: 4 - 329 (UniProt: Q14914)

PDB	External Database	Details
Met -18	-	initiating methionine
Ala -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Met -10	-	expression tag
Gly -9	-	expression tag
Thr -8	-	expression tag
Leu -7	-	expression tag
Glu -6	-	expression tag
Ala -5	-	expression tag
Gln -4	-	expression tag
Thr -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
Pro 0	-	expression tag
Gly 1	-	expression tag
Ser 2	-	expression tag
Met 3	-	expression tag
Ser 27	Ala 27	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	75919.9
Non-Polymers*	Number of molecules	19
	Total formula weight	1823.6
All*	Total formula weight	77743.5

*Water molecules are not included.