3H9F

Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand

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	36355.2	1	UniProt (P33981) Pfam (PF00069)	Homo sapiens (human)	Phosphotyrosine picked threonine-protein kinase, PYT
2	B, C (A)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
3	D (A)	9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one	non-polymer		466.6	1	Chemie (92M)
4	E (A)	water	water		18.0	11	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	36355.2
Non-Polymers*	Number of molecules	3
	Total formula weight	515.2
All*	Total formula weight	36870.4

*Water molecules are not included.