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Structure paper

TitleComputational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 63, Page 6925-6937, Year 2023
Publish dateJun 27, 2023 (structure data deposition date)
AuthorsFonseca Lopez, F. / Miao, J. / Damjanovic, J. / Bischof, L. / Braun, M.B. / Ling, Y. / Hartmann, M.D. / Lin, Y.S. / Kritzer, J.A.
External linksJ. Chem. Inf. Model. / PubMed:37917529
MethodsX-ray diffraction
Resolution1.54 - 1.79 Å
Structure data

PDB-8pku:
Kelch domain of KEAP1 in complex with ortho-dimethylbenzene linked cyclic peptide 3 (ortho-WRCDEETGEC).
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-8pkv:
Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 4 (ortho-WRCDPETGEC).
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-8pkw:
Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 5 (ortho-WRCDPETaEC).
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-8pkx:
Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 11 (ortho-WRCNPETaEC).
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ZK2:
(2-methylphenyl)methanol

ChemComp-HOH:
WATER

ChemComp-NA:
Unknown entry

Source
  • homo sapiens (human)
KeywordsPROTEIN BINDING / Peptide inhibitor / Inhibitor complex / cyclic peptide / Ubiquitin ligase / NRF2

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