4D44

Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 4-fluoro-2-((2-fluoropyridin-3-yl)oxy)phenol

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 [NADPH]	polymer	282	31144.2	8	UniProt (Q7A6D8) Pfam (PF13561) UniProt (by SIFTS) (A0A0J9X1Y0)	STAPHYLOCOCCUS AUREUS SUBSP. AUREUS N315	ENR, ENOYL-ACP REDUCTASE
2	AA, DA, I, JA, L... (F, G, A, H, B...)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	8	Chemie (NAP)
3	CA, GA, IA, J, KA... (F, G, A, H, B...)	(4R)-2-METHYLPENTANE-2,4-DIOL	non-polymer		118.2	8	Chemie (MRD)
4	EA, FA, K, M, Q... (G, A, B, C, E)	5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol	non-polymer		251.2	8	Chemie (JA3)
5	BA, HA, LA, N, S... (F, G, H, B, C...)	GLUTAMIC ACID	non-polymer		147.1	6	Chemie (GLU)
6	MA, NA, OA, PA, QA... (A, B, C, D, E...)	water	water		18.0	1343	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	30
	Total formula weight	9785.2
All*	Total formula weight	258939.2

*Water molecules are not included.