8TA1

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM907

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Dihydrofolate reductase	polymer	173	19035.6	1	UniProt (A0PQG8) Pfam (PF00186) In PDB	Mycobacterium ulcerans
2	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
3	A	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
4	A	3-(2-{3-[(2,4-diamino-6-cyclohexylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid	non-polymer		414.5	1	Chemie (EII)
5	A	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	1	Chemie (NAP)
6	A	TETRAETHYLENE GLYCOL	non-polymer		194.2	2	Chemie (PG4)
7		water	water		18.0	212	Chemie (HOH)

Sequence modifications

A: 1 - 165 (UniProt: A0PQG8)

PDB	External Database	Details
Met -7	-	expression tag
Ala -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
Ser 89	Cys 89	engineered mutation
Ala 96	Glu 96	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	19035.6
Non-Polymers*	Number of molecules	6
	Total formula weight	1628.4
All*	Total formula weight	20664.0

*Water molecules are not included.