7KM8

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001914, orthorhombic 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, B (A, B)	Dihydrofolate reductase	polymer	173	19035.6	2	UniProt (A0PQG8) Pfam (PF00186)	Mycobacterium ulcerans (strain Agy99)
2	C, I (A, B)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	2	Chemie (NAP)
3	D, J (A, B)	(2S)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid	non-polymer		410.4	2	Chemie (WPD)
4	E, F, G, H (A, B)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
5	K, L (A, B)	water	water		18.0	523	Chemie (HOH)

Sequence modifications

A, B: 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	2
	Total formula weight	38071.2
Non-Polymers*	Number of molecules	8
	Total formula weight	2449.5
All*	Total formula weight	40520.7

*Water molecules are not included.