4ALI

Crystal structure of S. aureus FabI in complex with NADP and triclosan (P1)

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) (A0A0H3JLH9)	STAPHYLOCOCCUS AUREUS	ENR
2	AA, DA, I, M, O... (G, H, A, B, C...)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	8	Chemie (NAP)
3	BA, EA, J, L, P... (G, H, A, B, C...)	TRICLOSAN	non-polymer		289.5	8	Chemie (TCL)
4	CA, K, N, Q, V... (G, A, B, C, E...)	GLUTAMIC ACID	non-polymer		147.1	7	Chemie (GLU)
5	FA, GA, HA, IA, JA... (A, B, C, D, E...)	water	water		18.0	1233	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	23
	Total formula weight	9293.5
All*	Total formula weight	258447.4

*Water molecules are not included.