4CV9

MPS1 kinase with 3-aminopyridin-2-one inhibitors

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	313	36195.2	1	UniProt (P33981) Pfam (PF00069) In PDB	HOMO SAPIENS (HUMAN)	PHOSPHOTYROSINE PICKED THREONINE-PROTEIN KINASE, PYT, MONOPOLAR SPINDLE KINASE 1
2	A	4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide	non-polymer		389.4	1	Chemie (W2K)
3	A	1,2-ETHANEDIOL	non-polymer		62.1	5	Chemie (EDO)
4	A	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
5		water	water		18.0	30	Chemie (HOH)

Sequence modifications

A: 519 - 808 (UniProt: P33981)

PDB	External Database	Details
Met 496	-	expression tag
His 497	-	expression tag
His 498	-	expression tag
His 499	-	expression tag
His 500	-	expression tag
His 501	-	expression tag
His 502	-	expression tag
Ser 503	-	expression tag
Ser 504	-	expression tag
Gly 505	-	expression tag
Val 506	-	expression tag
Asp 507	-	expression tag
Leu 508	-	expression tag
Gly 509	-	expression tag
Thr 510	-	expression tag
Glu 511	-	expression tag
Asn 512	-	expression tag
Leu 513	-	expression tag
Tyr 514	-	expression tag
Phe 515	-	expression tag
Gln 516	-	expression tag
Ser 517	-	expression tag
Met 518	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36195.2
Non-Polymers*	Number of molecules	7
	Total formula weight	777.9
All*	Total formula weight	36973.2

*Water molecules are not included.