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TitleDiscovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 14391-14408, Year 2022
Publish dateNov 10, 2021 (structure data deposition date)
AuthorsTian, X. / Suarez, D. / Thomson, D. / Li, W. / King, E.A. / LaFrance, L. / Boehm, J. / Barton, L. / Di Marco, C. / Martyr, C. ...Tian, X. / Suarez, D. / Thomson, D. / Li, W. / King, E.A. / LaFrance, L. / Boehm, J. / Barton, L. / Di Marco, C. / Martyr, C. / Thalji, R. / Medina, J. / Knight, S. / Heerding, D. / Gao, E. / Nartey, E. / Cecconie, T. / Nixon, C. / Zhang, G. / Berrodin, T.J. / Phelps, C. / Patel, A. / Bai, X. / Lind, K. / Prabhu, N. / Messer, J. / Zhu, Z. / Shewchuk, L. / Reid, R. / Graves, A.P. / McHugh, C. / Mangatt, B.
External linksJ. Med. Chem. / PubMed:36302181
MethodsX-ray diffraction
Resolution2.15 - 2.8 Å
Structure data

PDB-7ss8:
Human P300 complexed with a proline-based inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-7ssk:
Human P300 complexed with a glycine-based inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.36 Å

PDB-7szq:
Human P300 complexed with an azaindazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-C0C:
1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide

ChemComp-HOH:
WATER

ChemComp-C3I:
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide

ChemComp-ACT:
ACETATE ION

ChemComp-ETL:
1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/INHIBITOR / Histone acetyltransferase / TRANSFERASE / TRANSFERASE-INHIBITOR complex

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