4ALL

Crystal structure of S. aureus FabI in complex with NADP and triclosan (P212121)

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 (A, B, C, D)	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]	polymer	277	30558.6	4	UniProt (Q7A6D8)	STAPHYLOCOCCUS AUREUS	ENR, ENOYL-ACP REDUCTASE
2	E, H, J, K (A, B, C, D)	TRICLOSAN	non-polymer		289.5	4	Chemie (TCL)
3	F, G, I, L (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
4	M, N, O, P (A, B, C, D)	water	water		18.0	9	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 256 (UniProt: Q7A6D8)

PDB	External Database	Details
Met -20	-	expression tag
Gly -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -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
His -9	-	expression tag
Ser -8	-	expression tag
Ser -7	-	expression tag
Gly -6	-	expression tag
His -5	-	expression tag
Ile -4	-	expression tag
Glu -3	-	expression tag
Gly -2	-	expression tag
Arg -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	122234.2
Non-Polymers*	Number of molecules	8
	Total formula weight	4131.8
All*	Total formula weight	126366.0

*Water molecules are not included.