3WYX

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Dual specificity protein kinase TTK	polymer	321	36858.4	1	UniProt (P33981) Pfam (PF00069) In PDB	Homo sapiens (human)	Phosphotyrosine picked threonine-protein kinase, PYT
2	A	IODIDE ION	non-polymer		126.9	1	Chemie (IOD)
3	A	6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile	non-polymer		427.5	1	Chemie (O38)
4		water	water		18.0	5	Chemie (HOH)

Sequence modifications

A: 516 - 820 (UniProt: P33981)

PDB	External Database	Details
Met 515	-	expression tag
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	36858.4
Non-Polymers*	Number of molecules	2
	Total formula weight	554.4
All*	Total formula weight	37412.8

*Water molecules are not included.