4CFU

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	CYCLIN-DEPENDENT KINASE 2	polymer	303	34451.9	2	UniProt (P24941) Pfam (PF00069) In PDB	HOMO SAPIENS (HUMAN)	CELL DIVISION PROTEIN KINASE 2, P33 PROTEIN KINASE
2	B	CYCLIN-A2	polymer	262	30002.6	1	UniProt (P20248) Pfam (PF00134) Pfam (PF02984) In PDB	HOMO SAPIENS (HUMAN)	CYCLIN-A
3	D	CYCLIN-A2	polymer	262	30089.7	1	UniProt (P20248) Pfam (PF00134) Pfam (PF02984) In PDB	HOMO SAPIENS (HUMAN)	CYCLIN-A
4	A, C	3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid	non-polymer		381.4	2	Chemie (2WC)
5	A, D	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
6		water	water		18.0	489	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: 172 - 432 (UniProt: P20248)

PDB	External Database	Details
Gly 171	-	expression tag
Ala 303	Thr 303	conflict
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

D: 173 - 432 (UniProt: P20248)

PDB	External Database	Details
Asn 171	-	expression tag
Glu 172	-	expression tag
Ala 303	Thr 303	conflict
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	128996.1
Non-Polymers*	Number of molecules	4
	Total formula weight	811.5
All*	Total formula weight	129807.5

*Water molecules are not included.