5SCZ

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1224

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Dihydrofolate reductase	polymer	179	19832.4	1	UniProt (P9WNX1) Pfam (PF00186)	Mycobacterium tuberculosis H37Rv
2	B (A)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	1	Chemie (NAP)
3	C (A)	(2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol	non-polymer		345.4	1	Chemie (HI9)
4	D (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
5	E (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	F, G (A)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
7	H, I (A)	FORMIC ACID	non-polymer		46.0	2	Chemie (FMT)
8	J (A)	water	water		18.0	212	Chemie (HOH)

Sequence modifications

A: 1 - 159 (UniProt: P9WNX1)

PDB	External Database	Details
Met -19	-	initiating methionine
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	19832.4
Non-Polymers*	Number of molecules	8
	Total formula weight	1363.4
All*	Total formula weight	21195.8

*Water molecules are not included.