5EI8

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-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine	non-polymer		412.4	1	Chemie (5OE)
3	A	DIMETHYL SULFOXIDE	non-polymer		78.1	3	Chemie (DMS)
4		water	water		18.0	40	Chemie (HOH)

Sequence modifications

A: 519 - 753 (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
Ile 754	-	expression tag
Glu 755	-	expression tag
Phe 756	-	expression tag
Pro 757	-	expression tag
Asp 758	-	expression tag
Ile 759	-	expression tag
Pro 760	-	expression tag
Glu 761	-	expression tag
Lys 762	-	expression tag
Asp 763	-	expression tag
Leu 764	-	expression tag
Gln 765	-	expression tag
Asp 766	-	expression tag
Val 767	-	expression tag
Leu 768	-	expression tag
Lys 769	-	expression tag
Cys 770	-	expression tag
Cys 771	-	expression tag
Leu 772	-	expression tag
Lys 773	-	expression tag
Arg 774	-	expression tag
Asp 775	-	expression tag
Pro 776	-	expression tag
Lys 777	-	expression tag
Gln 778	-	expression tag
Arg 779	-	expression tag
Ile 780	-	expression tag
Ser 781	-	expression tag
Ile 782	-	expression tag
Pro 783	-	expression tag
Glu 784	-	expression tag
Leu 785	-	expression tag
Leu 786	-	expression tag
Ala 787	-	expression tag
His 788	-	expression tag
Pro 789	-	expression tag
Tyr 790	-	expression tag
Val 791	-	expression tag
Gln 792	-	expression tag
Ile 793	-	expression tag
Gln 794	-	expression tag
Thr 795	-	expression tag
His 796	-	expression tag
Pro 797	-	expression tag
Val 798	-	expression tag
Asn 799	-	expression tag
Gln 800	-	expression tag
Met 801	-	expression tag
Ala 802	-	expression tag
Lys 803	-	expression tag
Gly 804	-	expression tag
Thr 805	-	expression tag
Thr 806	-	expression tag
Glu 807	-	expression tag
Glu 808	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36115.3
Non-Polymers*	Number of molecules	4
	Total formula weight	646.8
All*	Total formula weight	36762.1

*Water molecules are not included.