7XM2
 
 | | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with NXPZ-2 | | Descriptor: | 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide, Kelch-like ECH-associated protein 1 | | Authors: | Xu, K. | | Deposit date: | 2022-04-24 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides.
J.Med.Chem., 65, 2022
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8XGV
 | | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction (PPI) Inhibitors | | Descriptor: | (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Hara, Y, Ubukata, M, Inoue, M, Nagahashi, N, Motoda, D, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-12-15 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Inhibitors.
J.Med.Chem., 67, 2024
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5WHL
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5WIY
 | | Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione | | Descriptor: | 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | | Deposit date: | 2017-07-20 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
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4ZY3
 | | Crystal Structure of Keap1 in Complex with a small chemical compound, K67 | | Descriptor: | FORMIC ACID, Kelch-like ECH-associated protein 1, N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide) | | Authors: | Fukutomi, T, Iso, T, Suzuki, T, Takagi, K, Mizushima, T, Komatsu, M, Yamamoto, M. | | Deposit date: | 2015-05-21 | | Release date: | 2016-05-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | p62/Sqstm1 promotes malignancy of HCV-positive hepatocellular carcinoma through Nrf2-dependent metabolic reprogramming
Nat Commun, 7, 2016
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7XOT
 | | Crystal structure of Keap1_6k | | Descriptor: | 2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide, Kelch-like ECH-associated protein 1 | | Authors: | Xu, K. | | Deposit date: | 2022-05-01 | | Release date: | 2023-05-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of Keap1_6k
To Be Published
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2XN4
 | | Crystal structure of the kelch domain of human KLHL2 (Mayven) | | Descriptor: | 1,2-ETHANEDIOL, KELCH-LIKE PROTEIN 2, SODIUM ION, ... | | Authors: | Canning, P, Hozjan, V, Cooper, C.D.O, Ayinampudi, V, Vollmar, M, Pike, A.C.W, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2010-07-30 | | Release date: | 2010-08-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases.
J.Biol.Chem., 288, 2013
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7YEN
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8X34
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5WFL
 | | Kelch domain of human Keap1 in open unliganded conformation | | Descriptor: | Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | | Deposit date: | 2017-07-12 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
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5WG1
 | | Kelch domain of human Keap1 bound to mutant Nrf2 EAGE peptide | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 EAGE mutant peptide, SULFATE ION | | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | | Deposit date: | 2017-07-13 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.021 Å) | | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
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3ADE
 | | Crystal Structure of Keap1 in Complex with Sequestosome-1/p62 | | Descriptor: | Kelch-like ECH-associated protein 1, SULFATE ION, Sequestosome-1 | | Authors: | Kurokawa, H, Yamamoto, M. | | Deposit date: | 2010-01-19 | | Release date: | 2010-03-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The selective autophagy substrate p62 activates the stress responsive transcription factor Nrf2 through inactivation of Keap1
Nat.Cell Biol., 12, 2010
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2Z32
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5WFV
 | | Kelch domain of human Keap1 bound to Nrf2 ETGE peptide | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 ETGE peptide, SULFATE ION | | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | | Deposit date: | 2017-07-12 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
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5WHO
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8Q1R
 | | mouse Keap1 in complex with stapled peptide | | Descriptor: | Kelch-like ECH-associated protein 1, SODIUM ION, SULFATE ION, ... | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2023-08-01 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.
Chem Sci, 14, 2023
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8Q1Q
 | | mouse Keap1 in complex with stapled peptide | | Descriptor: | Kelch-like ECH-associated protein 1, SULFATE ION, Stapled peptide, ... | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2023-08-01 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.378 Å) | | Cite: | A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.
Chem Sci, 14, 2023
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8IN0
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8PKS
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8IXS
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | | Deposit date: | 2023-04-03 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8IVR
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | | Deposit date: | 2023-03-28 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8IVG
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Ubukata, M, Nagahashi, N, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-03-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8PKW
 | | Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 5 (ortho-WRCDPETaEC). | | Descriptor: | (2-methylphenyl)methanol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Braun, M.B, Bischof, L, Hartmann, M.D. | | Deposit date: | 2023-06-27 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders.
J.Chem.Inf.Model., 63, 2023
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8PKX
 | | Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 11 (ortho-WRCNPETaEC). | | Descriptor: | (2-methylphenyl)methanol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Braun, M.B, Bischof, L, Hartmann, M.D. | | Deposit date: | 2023-06-27 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders.
J.Chem.Inf.Model., 63, 2023
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8PKU
 | | Kelch domain of KEAP1 in complex with ortho-dimethylbenzene linked cyclic peptide 3 (ortho-WRCDEETGEC). | | Descriptor: | (2-methylphenyl)methanol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Braun, M.B, Bischof, L, Hartmann, M.D. | | Deposit date: | 2023-06-27 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders.
J.Chem.Inf.Model., 63, 2023
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