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Structure paper

TitleDevelopment of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Journal, issue, pagesNat Commun, Vol. 14, Page 3213-3213, Year 2023
Publish dateAug 19, 2021 (structure data deposition date)
AuthorsFaber, E.B. / Sun, L. / Tang, J. / Roberts, E. / Ganeshkumar, S. / Wang, N. / Rasmussen, D. / Majumdar, A. / Hirsch, L.E. / John, K. ...Faber, E.B. / Sun, L. / Tang, J. / Roberts, E. / Ganeshkumar, S. / Wang, N. / Rasmussen, D. / Majumdar, A. / Hirsch, L.E. / John, K. / Yang, A. / Khalid, H. / Hawkinson, J.E. / Levinson, N.M. / Chennathukuzhi, V. / Harki, D.A. / Schonbrunn, E. / Georg, G.I.
External linksNat Commun / PubMed:37270540
MethodsX-ray diffraction
Resolution1.5 - 2 Å
Structure data

PDB-7rwf:
Crystal structure of CDK2 in complex with TW8672
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7s84:
Crystal structure of CDK2 liganded with compound TW8972
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-8fow:
Ternary complex of CDK2 with small molecule ligands TW8672 and Dinaciclib
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-8fp0:
Ternary complex of CDK2 with small molecule ligands TW8672 and Roscovitine
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-8fp5:
CDK2 liganded with ATP and Mg2+
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-7TW:
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid

ChemComp-HOH:
WATER

ChemComp-8IL:
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid

ChemComp-1QK:
3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium

ChemComp-RRC:
R-ROSCOVITINE

ChemComp-ATP:
ADENOSINE-5'-TRIPHOSPHATE / ATP, energy-carrying molecule*YM

ChemComp-MG:
Unknown entry

Source
  • homo sapiens (human)
KeywordsCELL CYCLE / Serine/threonine-protein kinase DNA repair Meiosis allosteric inhibitor drug development / allosteric inhibitor / drug development / kinase / Transferase / allosteric / inhibitor

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