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Structure paper

TitleStructure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 4683-4702, Year 2019
Publish dateFeb 7, 2019 (structure data deposition date)
AuthorsHeightman, T.D. / Callahan, J.F. / Chiarparin, E. / Coyle, J.E. / Griffiths-Jones, C. / Lakdawala, A.S. / McMenamin, R. / Mortenson, P.N. / Norton, D. / Peakman, T.M. ...Heightman, T.D. / Callahan, J.F. / Chiarparin, E. / Coyle, J.E. / Griffiths-Jones, C. / Lakdawala, A.S. / McMenamin, R. / Mortenson, P.N. / Norton, D. / Peakman, T.M. / Rich, S.J. / Richardson, C. / Rumsey, W.L. / Sanchez, Y. / Saxty, G. / Willems, H.M.G. / Wolfe 3rd, L. / Woolford, A.J. / Wu, Z. / Yan, H. / Kerns, J.K. / Davies, T.G.
External linksJ. Med. Chem. / PubMed:30973731
MethodsX-ray diffraction
Resolution1.72 - 1.94 Å
Structure data

PDB-6qmc:
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-6qmd:
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-6qme:
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-6qmj:
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-6qmk:
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

Chemicals

ChemComp-J6H:
(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid

ChemComp-HOH:
WATER

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-J6N:
(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

ChemComp-SO4:
SULFATE ION

ChemComp-J6Q:
(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

ChemComp-CL:
Unknown entry

ChemComp-J6K:
(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid

ChemComp-J8H:
(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid

Source
  • mus musculus (house mouse)
KeywordsPROTEIN BINDING / Protein ubiquitination / oxidative stress / kelch motif

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