5EI2

Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach

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	36115.3	1	UniProt (P33981) Pfam (PF00069) In PDB	Homo sapiens (Human)	Phosphotyrosine picked threonine-protein kinase,PYT
2	A	~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine	non-polymer		362.4	1	Chemie (5O7)
3		water	water		18.0	13	Chemie (HOH)

Sequence modifications

A: 516 - 808 (UniProt: P33981)

PDB	External Database	Details
Met 496	-	initiating methionine
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	Glu 516	conflict
Ser 517	Cys 517	conflict
Met 518	Ile 518	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36115.3
Non-Polymers*	Number of molecules	1
	Total formula weight	362.4
All*	Total formula weight	36477.6

*Water molecules are not included.