4CV1

Crystal structure of S. aureus FabI in complex with NADPH and CG400549

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	282	31144.2	8	UniProt (Q7A6D8)	ESCHERICHIA COLI
2	I, J, KA, N, W (A, H, B, E)	SULFATE ION	non-polymer		96.1	5	Chemie (SO4)
3	AA, EA, IA, K, P... (F, G, H, A, B...)	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	8	Chemie (NDP)
4	BA, FA, JA, L, Q... (F, G, H, A, B...)	1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one	non-polymer		340.4	8	Chemie (PT6)
5	DA, GA, HA, M, O... (G, H, A, B, C...)	1,2-ETHANEDIOL	non-polymer		62.1	7	Chemie (EDO)
6	CA (F)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
7	LA, MA, NA, OA, PA... (A, B, C, D, E...)	water	water		18.0	849	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H: 1 - 256 (UniProt: Q7A6D8)

PDB	External Database	Details
Met -25	-	expression tag
Lys -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
Pro -17	-	expression tag
Met -16	-	expression tag
Ser -15	-	expression tag
Asp -14	-	expression tag
Tyr -13	-	expression tag
Asp -12	-	expression tag
Ile -11	-	expression tag
Pro -10	-	expression tag
Thr -9	-	expression tag
Thr -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
Ala 0	-	expression tag
Val 2	Leu 2	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	249153.9
Non-Polymers*	Number of molecules	29
	Total formula weight	9637.1
All*	Total formula weight	258791.0

*Water molecules are not included.