3WYY

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide

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	321	36858.4	1	UniProt (P33981) Pfam (PF00069)	Homo sapiens (human)	Phosphotyrosine picked threonine-protein kinase, PYT
2	B (A)	(2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide	non-polymer		541.6	1	Chemie (O17)

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	1
	Total formula weight	541.6
All*	Total formula weight	37400.0

*Water molecules are not included.