5MRB

Crystal structure of human Mps1 (TTK) in complex with Cpd-5

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	36175.3	1	UniProt (P33981) Pfam (PF00069) In PDB	Homo sapiens (Human)	Phosphotyrosine picked threonine-protein kinase,PYT
2	A	~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide	non-polymer		580.7	1	Chemie (C5N)
3	A	1,2-ETHANEDIOL	non-polymer		62.1	12	Chemie (EDO)
4	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
5		water	water		18.0	70	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
Tyr 604	Cys 604	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36175.3
Non-Polymers*	Number of molecules	14
	Total formula weight	1361.0
All*	Total formula weight	37536.3

*Water molecules are not included.