2V22

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

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	CELL DIVISION PROTEIN KINASE 2	polymer	298	33976.5	2	UniProt (P24941) Pfam (PF00069)	HOMO SAPIENS (HUMAN)	P33 PROTEIN KINASE, CYCLIN-DEPENDENT KINASE 2
2	B, D (B, D)	CYCLIN-A2	polymer	259	29753.4	2	UniProt (P20248) Pfam (PF00134) Pfam (PF02984)	HOMO SAPIENS (HUMAN)	CYCLIN-A
3	E, F (B, D)	N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE	non-polymer		784.3	2	Chemie (C35)
4	G, H, I, J (A, B, C, D)	water	water		18.0	323	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	127459.8
Non-Polymers*	Number of molecules	2
	Total formula weight	1568.6
All*	Total formula weight	129028.4

*Water molecules are not included.