4D43

Crystal structure of S. aureus FabI in complex with NADP and 2-(2- chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol

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	BA, FA, I, M, Q... (F, G, A, B, C...)	GLUTAMIC ACID	non-polymer		147.1	6	Chemie (GLU)
3	CA, GA, HA, J, LA... (F, G, A, H, B...)	(4R)-2-METHYLPENTANE-2,4-DIOL	non-polymer		118.2	9	Chemie (MRD)
4	DA, IA, K, KA, O... (F, G, A, H, B...)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	8	Chemie (NAP)
5	AA, EA, JA, L, MA... (E, F, G, A, H...)	2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol	non-polymer		311.7	8	Chemie (9W7)
6	NA, OA, PA, QA, RA... (A, B, C, D, E...)	water	water		18.0	1550	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	31
	Total formula weight	10387.1
All*	Total formula weight	259541.0

*Water molecules are not included.