3JWF

Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP113A)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Dihydrofolate reductase	polymer	168	20005.8	2	UniProt (Q81R22) Pfam (PF00186) In PDB	Bacillus anthracis
2	A, B	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
3	A, B	(1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol	non-polymer		344.4	2	Chemie (5WA)
4		water	water		18.0	112	Chemie (HOH)

Sequence modifications

A, B: 1 - 162 (UniProt: Q81R22)

PDB	External Database	Details
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
Arg 2	Ile 2	engineered mutation
Phe 102	Tyr 102	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	40011.5
Non-Polymers*	Number of molecules	4
	Total formula weight	2179.6
All*	Total formula weight	42191.1

*Water molecules are not included.