6Y2J

Crystal structure of M. tuberculosis KasA in complex with 4,4,4-trifluoro-N-(isoquinolin-6-yl)butane-1-sulfonamide

This is a non-PDB format compatible entry.

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... (AAA, BBB, CCC, DDD, EEE...)	3-oxoacyl-[acyl-carrier-protein] synthase 1	polymer	435	45400.1	8	UniProt (P9WQD9) Pfam (PF00109) Pfam (PF02801)	Mycobacterium tuberculosis H37Rv	Beta-ketoacyl-ACP synthase 1,KAS 1
2	AA, DA, I, L, O... (GGG, HHH, AAA, BBB, CCC...)	TETRAETHYLENE GLYCOL	non-polymer		194.2	8	Chemie (PG4)
3	BA, EA, J, M, P... (GGG, HHH, AAA, BBB, CCC...)	SODIUM ION	non-polymer		23.0	8	Chemie (NA)
4	CA, FA, K, N, Q... (GGG, HHH, AAA, BBB, CCC...)	4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide	non-polymer		318.3	8	Chemie (O6W)
5	GA, HA, IA, JA, KA... (AAA, BBB, CCC, DDD, EEE...)	water	water		18.0	898	Chemie (HOH)

Sequence modifications

AAA, BBB, CCC, DDD, EEE, FFF, GGG, HHH: 2 - 416 (UniProt: P9WQD9)

PDB	External Database	Details
Met -18	-	initiating methionine
Gly -17	-	expression tag
Ser -16	-	expression tag
Ser -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
Leu -5	-	expression tag
Val -4	-	expression tag
Pro -3	-	expression tag
Arg -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
His 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	363201.2
Non-Polymers*	Number of molecules	24
	Total formula weight	4284.2
All*	Total formula weight	367485.4

*Water molecules are not included.