5DUC

Crystal structure of M. tuberculosis EchA6 bound to ligand GSK951A

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 (A, B, C)	Probable enoyl-CoA hydratase echA6	polymer	263	28230.2	3	UniProt (P9WNP1) Pfam (PF00378)	Mycobacterium tuberculosis
2	D, E, F (A, B, C)	(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide	non-polymer		472.5	3	Chemie (G51)
3	G, H, I (A, B, C)	water	water		18.0	109	Chemie (HOH)

Sequence modifications

A, B, C: 1 - 243 (UniProt: P9WNP1)

PDB	External Database	Details
Met -19	-	initiating methionine
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -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
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	84690.6
Non-Polymers*	Number of molecules	3
	Total formula weight	1417.4
All*	Total formula weight	86107.9

*Water molecules are not included.