3VQU

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Dual specificity protein kinase TTK	polymer	320	36727.2	1	UniProt (P33981) Pfam (PF00069)	Homo sapiens (human)	Phosphotyrosine picked threonine-protein kinase, PYT
2	B, C, D, E, F... (A)	IODIDE ION	non-polymer		126.9	8	Chemie (IOD)
3	J (A)	4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide	non-polymer		297.3	1	Chemie (O22)
4	K (A)	water	water		18.0	26	Chemie (HOH)

Sequence modifications

A: 516 - 820 (UniProt: P33981)

PDB	External Database	Details
Leu 821	-	expression tag
Val 822	-	expression tag
Pro 823	-	expression tag
Arg 824	-	expression tag
Gly 825	-	expression tag
Ser 826	-	expression tag
Ala 827	-	expression tag
Ala 828	-	expression tag
Gly 829	-	expression tag
His 830	-	expression tag
His 831	-	expression tag
His 832	-	expression tag
His 833	-	expression tag
His 834	-	expression tag
His 835	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36727.2
Non-Polymers*	Number of molecules	9
	Total formula weight	1312.5
All*	Total formula weight	38039.7

*Water molecules are not included.