4NIR

Crystal structure of B. anthracis DHPS with compound 6: 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol

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)	Dihydropteroate Synthase	polymer	297	32883.7	2	UniProt (Q81VW8) Pfam (PF00809)	Bacillus anthracis (anthrax anthrax bacterium)
2	C, D, E, F, G... (A, B)	SULFATE ION	non-polymer		96.1	11	Chemie (SO4)
3	I, J, P (A, B)	3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol	non-polymer		244.2	3	Chemie (6DH)
4	Q, R (A, B)	water	water		18.0	313	Chemie (HOH)

Sequence modifications

A, B: 2 - 277 (UniProt: Q81VW8)

PDB	External Database	Details
Met -19	-	expression tag
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
Met 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	65767.5
Non-Polymers*	Number of molecules	14
	Total formula weight	1789.3
All*	Total formula weight	67556.8

*Water molecules are not included.