4CFV

Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 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)	CYCLIN-DEPENDENT KINASE 2	polymer	303	34451.9	2	UniProt (P24941) Pfam (PF00069)	HOMO SAPIENS (HUMAN)	CELL DIVISION PROTEIN KINASE 2, P33 PROTEIN KINASE
2	B, D (B, D)	CYCLIN-A2	polymer	262	30032.7	2	UniProt (P20248) Pfam (PF00134) Pfam (PF02984)	HOMO SAPIENS (HUMAN)	CYCLIN-A
3	E, H (A, C)	3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol	non-polymer		353.4	2	Chemie (75X)
4	F, G, I, J (B, D)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG)
5	K, L, M, N (A, B, C, D)	water	water		18.0	662	Chemie (HOH)

Sequence modifications

A, C: 1 - 298 (UniProt: P24941)

PDB	External Database	Details
Gly -4	-	expression tag
Pro -3	-	expression tag
Pro -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag

B, D: 172 - 432 (UniProt: P20248)

PDB	External Database	Details
Gly 171	-	expression tag
Ile 311	Val 311	conflict
Ala 357	Gly 357	conflict
Val 377	Ile 377	conflict
Gln 378	Arg 378	conflict
Thr 386	Ser 386	conflict
Leu 392	Met 392	conflict
Arg 400	Lys 400	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	128969.1
Non-Polymers*	Number of molecules	6
	Total formula weight	804.1
All*	Total formula weight	129773.1

*Water molecules are not included.