6P5M

Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Rho-associated protein kinase 2	polymer	405	46217.5	4	UniProt (O75116) Pfam (PF00069)	Homo sapiens (Human)	Rho kinase 2, Rho-associated, coiled-coil-containing protein kinase 2, coiled-coil-containing protein kinase II, ROCK-II, p164 ROCK-2
2	E, F (A, B)	6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one	non-polymer		315.4	2	Chemie (O1S)
3	G, H, I, J (A, B, C, D)	water	water		18.0	45	Chemie (HOH)

Sequence modifications

A, B, C, D: 18 - 417 (UniProt: O75116)

PDB	External Database	Details
Gly 13	-	expression tag
Ala 14	-	expression tag
Met 15	-	expression tag
Gly 16	-	expression tag
Ser 17	-	expression tag
Tyr 270	Phe 270	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	184869.9
Non-Polymers*	Number of molecules	2
	Total formula weight	630.8
All*	Total formula weight	185500.7

*Water molecules are not included.