6B2Q

Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis

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	Serine/threonine-protein kinase PknA	polymer	317	34016.8	4	UniProt (A5TY85) Pfam (PF00069) UniProt (by SIFTS) (P9WI83) In PDB	Mycobacterium tuberculosis
2	A, B, C, D	5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide	non-polymer		396.9	4	Chemie (CJJ)
3	A	3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside	non-polymer		468.5	1	Chemie (0BD)

Sequence modifications

A, B, C, D: 1 - 296 (UniProt: A5TY85)

PDB	External Database	Details
Met -20	-	expression tag
Gly -19	-	expression tag
Ser -18	-	expression tag
Ser -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
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Leu -7	-	expression tag
Val -6	-	expression tag
Pro -5	-	expression tag
Arg -4	-	expression tag
Gly -3	-	expression tag
Ser -2	-	expression tag
Leu -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	136067.4
Non-Polymers*	Number of molecules	5
	Total formula weight	2056.0
All*	Total formula weight	138123.4

*Water molecules are not included.