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Structure paper

TitleIdentification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Journal, issue, pagesChem Sci, Vol. 12, Page 2286-2293, Year 2021
Publish dateApr 30, 2020 (structure data deposition date)
AuthorsHegedus, Z. / Hobor, F. / Shoemark, D.K. / Celis, S. / Lian, L.Y. / Trinh, C.H. / Sessions, R.B. / Edwards, T.A. / Wilson, A.J.
External linksChem Sci / PubMed:34163995
MethodsX-ray diffraction
Resolution1.57 - 2.12 Å
Structure data

PDB-6ywz:
Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid
Method: X-RAY DIFFRACTION / Resolution: 2.12 Å

PDB-6yx0:
Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-6yx1:
Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6yx2:
Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

Chemicals

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-PWN:
2-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid

ChemComp-THR:
THREONINE

ChemComp-ARG:
ARGININE

ChemComp-LEU:
LEUCINE

ChemComp-HOH:
WATER

ChemComp-PWQ:
4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid

ChemComp-PWT:
2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid

ChemComp-PWW:
4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid

Source
  • homo sapiens (human)
  • synthetic construct (others)
KeywordsPEPTIDE BINDING PROTEIN / protein-protein interactions PDZ domain / hybrid structures / fragment-based drug discovery / beta-sheets / acylhydrazone / protein protein interactions PDZ domain hybrid structures / protein protein interactions / PDZ domain / beta-sheets acylhydrazone / PDZ domain hybrid structures

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