10HM

Trypanosoma brucei CLK1 kinase domain in complex with a covalent Amidobenzimidazole (AB4) inhibitor

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... (A, B, C, D, E...)	Protein kinase, putative	polymer	370	43040.8	16	UniProt (Q382U0) Pfam (PF00069)	Trypanosoma brucei brucei TREU927
2	AB, BA, DB, EA, GB... (M, D, N, E, O...)	%{N}-(1-{(3%{R})-1-[4-(dimethylamino)butanoyl]azepan-3-yl}-4,6-difluoro-1%{H}-1,3-benzimidazol-2-yl)-5-fluoropyridine-3-carboxamide	non-polymer		502.5	16	Chemie (A1C5R)
3	AA, BB, CA, CB, DA... (C, M, D, N, E...)	SULFATE ION	non-polymer		96.1	28	Chemie (SO4)
4	Y (C)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS) PubChem (679)
5	JB, KB, LB, MB, NB... (A, B, C, D, E...)	water	water		18.0	1858	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P: 117 - 465 (UniProt: Q382U0)

PDB	External Database	Details
Met 96	-	expression tag
His 97	-	expression tag
His 98	-	expression tag
His 99	-	expression tag
His 100	-	expression tag
His 101	-	expression tag
His 102	-	expression tag
Ser 103	-	expression tag
Ser 104	-	expression tag
Gly 105	-	expression tag
Leu 106	-	expression tag
Glu 107	-	expression tag
Val 108	-	expression tag
Leu 109	-	expression tag
Phe 110	-	expression tag
Gln 111	-	expression tag
Gly 112	-	expression tag
Pro 113	-	expression tag
Ser 114	-	expression tag
Met 115	-	expression tag
His 116	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	16
	Total formula weight	688652.9
Non-Polymers*	Number of molecules	45
	Total formula weight	10808.4
All*	Total formula weight	699461.3

*Water molecules are not included.