4J4T

Crystal Structure of FabI from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E... (A, B, C, D, E...)	Enoyl-[acyl-carrier-protein] reductase [NADH]	polymer	280	30006.6	8	UniProt (Q5NGQ3) Pfam (PF13561)	Francisella tularensis subsp. tularensis
2	AA, DA, FA, I, M... (F, G, H, A, B...)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	8	Chemie (NAD)
3	BA, EA, GA, J, N... (F, G, H, A, B...)	1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole	non-polymer		306.4	8	Chemie (1JU)
4	IA, JA, K, L, P... (H, A, B, C, D)	GLYCEROL	non-polymer		92.1	7	Chemie (GOL)
5	CA, HA, O (F, H, B)	SODIUM ION	non-polymer		23.0	3	Chemie (NA)
6	Q, X (B, D)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
7	KA, LA, MA, NA, OA... (A, B, C, D, E...)	water	water		18.0	857	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H: 1 - 260 (UniProt: Q5NGQ3)

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

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	240052.5
Non-Polymers*	Number of molecules	28
	Total formula weight	8590.0
All*	Total formula weight	248642.5

*Water molecules are not included.