2UUE

REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors

Replaces:  2C5T

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C	CELL DIVISION PROTEIN KINASE 2	polymer	298	33976.5	2	UniProt (P24941) Pfam (PF00069) In PDB	HOMO SAPIENS (HUMAN)	CYCLIN-DEPENDENT KINASE 2, P33 PROTEIN KINASE
2	B, D	CYCLIN A2	polymer	259	29753.4	2	UniProt (P20248) Pfam (PF00134) Pfam (PF02984) In PDB	HOMO SAPIENS (HUMAN)	CYCLIN A
3	E, F	GVC-TETRAPEPTIDE INHIBITOR	polymer	5	564.7	2		synthetic construct
4	A, C	4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE	non-polymer		368.5	2	Chemie (MTZ)
5	E, F	1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID	non-polymer		272.1	2	Chemie (GVC)
6		water	water		18.0	244	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	128589.2
Non-Polymers*	Number of molecules	4
	Total formula weight	1281.1
All*	Total formula weight	129870.3

*Water molecules are not included.