5EHY

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 (A)	Dual specificity protein kinase TTK	polymer	313	36115.3	1	UniProt (P33981) Pfam (PF00069)	Homo sapiens (Human)	Phosphotyrosine picked threonine-protein kinase,PYT
2	B, C, D, E, F... (A)	2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL	non-polymer		310.4	7	Chemie (7PE)
3	I (A)	4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine	non-polymer		261.3	1	Chemie (5O4)
4	J, L, M, N, O (A)	1,2-ETHANEDIOL	non-polymer		62.1	5	Chemie (EDO)
5	K (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
6	P (A)	water	water		18.0	46	Chemie (HOH)

Sequence modifications

A: 519 - 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	-	expression tag
Ser 517	-	expression tag
Met 518	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36115.3
Non-Polymers*	Number of molecules	14
	Total formula weight	2822.4
All*	Total formula weight	38937.7

*Water molecules are not included.