7KM9

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001913, tetragonal crystal from

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 (strain Agy99)
2	A	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	1	Chemie (NAP)
3	A	(2R)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid	non-polymer		410.4	1	Chemie (WPJ)
4	A	BROMIDE ION	non-polymer		79.9	2	Chemie (BR)
5	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6		water	water		18.0	119	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	5
	Total formula weight	1349.1
All*	Total formula weight	20384.7

*Water molecules are not included.