7K6A

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001575

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	19051.7	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	6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine	non-polymer		440.5	1	Chemie (VYG)
4	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
6		water	water		18.0	205	Chemie (HOH)

Sequence modifications

A: 1 - 165 (UniProt: A0PQG8)

PDB	External Database	Details
Met -7	-	initiating methionine
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
Ala 96	Glu 96	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	19051.7
Non-Polymers*	Number of molecules	6
	Total formula weight	1405.5
All*	Total formula weight	20457.2

*Water molecules are not included.