Brand  (β version)

PDB ID: 4CFN

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Ligands
Code Name Style Show Link
JYM 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9h-purin-2-amine PoSSuM
DTT 2,3-dihydroxy-1,4-dithiobutane PoSSuM
Non-standard Residues
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TPO Phosphothreonine
Glycosylation
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Structure summary

Code : 4CFN   PDBj   RCSB PDB   PDBe
Header : CELL CYCLE
Title : Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Release Data : 2013-12-18
Compound :
mol_id molecule chains synonym
1 CYCLIN-DEPENDENT KINASE 2 A,C CELL DIVISION PROTEIN KINASE 2, P33 PROTEIN KINASE
ec: 2.7.11.22, 2.7.11.23
other_details: PHOSPHORYLATED ON RESIDUE T160
mol_id molecule chains synonym
2 CYCLIN-A2 B,D CYCLIN-A
fragment: CDK-ACTIVATING FRAGMENT, RESIDUES 175-432
Source :
mol_id organism_scientific organism_common expression_system
1 HOMO SAPIENS  (taxid:9606) HUMAN ESCHERICHIA COLI B  (taxid:37762)
expression_system_strain: B834
expression_system_vector_type: PLASMID
expression_system_vector: PGEX-6P-1
mol_id organism_scientific organism_common expression_system
2 HOMO SAPIENS  (taxid:9606) HUMAN ESCHERICHIA COLI B  (taxid:37762)
expression_system_strain: B834
expression_system_vector_type: PLASMID
expression_system_vector: PET21D
Authors : Carbain, B., Paterson, D.J., Anscombe, E., Campbell, A., Cano, C., Echalier, A., Endicott, J., Golding, B.T., Haggerty, K., Hardcastle, I.R., Jewsbury, P., Newell, D.R., Noble, M.E.M., Roche, C., Wang, L.Z., Griffin, R.
Keywords : CELL CYCLE, CYCLIN DEPENDENT KINASES, STRUCTURE-BASED DRUG DESIGN, CONFORMATIONAL RESTRAINT, REVERSED BINDING MODE
Exp. method : X-RAY DIFFRACTION ( 2.20 Å )
Citation :

8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.

Carbain, B.,Paterson, D.J.,Anscombe, E.  et al.
(2014)  J.Med.Chem.  57 : 56

PubMed: 24304238
DOI: 10.1021/JM401555V

Reaction

Chain : A, C
UniProt : P24941 (CDK2_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
ATP + L-seryl-[protein] = ADP + H(+) + O-phospho-L-seryl- [protein] 2.7.11.22 PubMed:1396589, PubMed:28666995, PubMed:9030781
-
ATP + L-threonyl-[protein] = ADP + H(+) + O-phospho-L- threonyl-[protein] 2.7.11.22 PubMed:1396589, PubMed:28666995, PubMed:9030781
-
Chain : B, D
UniProt : P20248 (CCNA2_HUMAN)
Reaction : -