4C71

Crystal structure of M. tuberculosis C171Q KasA in complex with TLM18

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1	polymer	439	45845.7	2	UniProt (I6Y8T4) In PDB	MYCOBACTERIUM TUBERCULOSIS H37RV	BETA-KETOACYL ACP SYNTHASE
2	A, B	1,2-ETHANEDIOL	non-polymer		62.1	9	Chemie (EDO)
3	A, B	POTASSIUM ION	non-polymer		39.1	2	Chemie (K)
4	A	FORMIC ACID	non-polymer		46.0	1	Chemie (FMT)
5	A, B	(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE	non-polymer		293.4	2	Chemie (7RD)
6	A, B	(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate	non-polymer		691.0	2	Chemie (M7U)
7		water	water		18.0	796	Chemie (HOH)

Sequence modifications

A, B: 1 - 416 (UniProt: I6Y8T4)

PDB	External Database	Details
Met -22	-	expression tag
Gly -21	-	expression tag
Ser -20	-	expression tag
Ser -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
Ser -12	-	expression tag
Ser -11	-	expression tag
Gly -10	-	expression tag
Leu -9	-	expression tag
Val -8	-	expression tag
Pro -7	-	expression tag
Arg -6	-	expression tag
Gly -5	-	expression tag
Ser -4	-	expression tag
His -3	-	expression tag
Met -2	-	expression tag
Ala -1	-	expression tag
Ser 0	-	expression tag
Gln 171	Cys 171	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	91691.4
Non-Polymers*	Number of molecules	16
	Total formula weight	2651.5
All*	Total formula weight	94342.9

*Water molecules are not included.