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Structure paper

TitleDiscovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 16213-16241, Year 2021
Publish dateJun 19, 2021 (structure data deposition date)
AuthorsReutershan, M.H. / Machacek, M.R. / Altman, M.D. / Bogen, S. / Cai, M. / Cammarano, C. / Chen, D. / Christopher, M. / Cryan, J. / Daublain, P. ...Reutershan, M.H. / Machacek, M.R. / Altman, M.D. / Bogen, S. / Cai, M. / Cammarano, C. / Chen, D. / Christopher, M. / Cryan, J. / Daublain, P. / Fradera, X. / Geda, P. / Goldenblatt, P. / Hill, A.D. / Kemper, R.A. / Kutilek, V. / Li, C. / Martinez, M. / McCoy, M. / Nair, L. / Pan, W. / Thompson, C.F. / Scapin, G. / Shizuka, M. / Spatz, M.L. / Steinhuebel, D. / Sun, B. / Voss, M.E. / Wang, X. / Yang, L. / Yeh, T.C. / Dussault, I. / Marshall, C.G. / Trotter, B.W.
External linksJ. Med. Chem. / PubMed:34714078
MethodsX-ray diffraction
Resolution1.84 - 2.3 Å
Structure data

PDB-7na1:
HDM2 in complex with compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7na2:
HDM2 in complex with compound 56
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-7na3:
HDM2 in complex with compound 62
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-7na4:
HDM2 in complex with compound 63
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

Chemicals

ChemComp-1GI:
8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid

ChemComp-SO4:
SULFATE ION

ChemComp-CIT:
CITRIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-1I0:
3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one

ChemComp-1I3:
3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one

ChemComp-1I9:
3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / P53 / DRUG DESIGN / PROTEIN-PROTEIN INTERACTIONS

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