6Z6A
 
 | | Keap1 macrocycle complex | | Descriptor: | (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Johansson, P. | | Deposit date: | 2020-05-28 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Mining Natural Products for Macrocycles to Drug Difficult Targets.
J.Med.Chem., 64, 2021
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7ECA
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5YY8
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6GY5
 | | Crystal structure of the kelch domain of human KLHL20 in complex with DAPK1 peptide | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Death-associated protein kinase 1, ... | | Authors: | Chen, Z, Hozjan, V, Strain-Damerell, C, Williams, E, Wang, D, Cooper, C.D.O, Sanvitale, C.E, Fairhead, M, Carpenter, E.P, Pike, A.C.W, Krojer, T, Srikannathasan, V, Sorrell, F, Johansson, C, Mathea, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-06-28 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.086 Å) | | Cite: | Structural Basis for Recruitment of DAPK1 to the KLHL20 E3 Ligase.
Structure, 27, 2019
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6FMQ
 | | Keap1 - peptide complex | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ACY-SC1-GLU-THR-GLY-GLU-LEU, ... | | Authors: | Talapatra, S.K, Kozielski, F, Wells, G, Georgakopoulos, N.D. | | Deposit date: | 2018-02-02 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Modified Peptide Inhibitors of the Keap1-Nrf2 Protein-Protein Interaction Incorporating Unnatural Amino Acids.
Chembiochem, 19, 2018
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1ZGK
 | | 1.35 angstrom structure of the Kelch domain of Keap1 | | Descriptor: | Kelch-like ECH-associated protein 1 | | Authors: | Li, X, Bottoms, C.A, Hannink, M, Beamer, L.J. | | Deposit date: | 2005-04-21 | | Release date: | 2005-10-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Conserved solvent and side-chain interactions in the 1.35 Angstrom structure of the Kelch domain of Keap1.
Acta Crystallogr.,Sect.D, 61, 2005
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7C5E
 | | Crystal structure of Keap1 in complex with fumarate (FUM) | | Descriptor: | ACETATE ION, FUMARIC ACID, Kelch-like ECH-associated protein 1, ... | | Authors: | Padmanabhan, B, Unni, S, Deshmukh, P. | | Deposit date: | 2020-05-19 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural insights into the multiple binding modes of Dimethyl Fumarate (DMF) and its analogs to the Kelch domain of Keap1.
Febs J., 288, 2021
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6UF0
 | | Crystal structure of N-(4-((4-methoxy-N-(2,2,2-trifluoroethyl)phenyl)sulfonamido)isoquinolin-1-yl)-N-((4-methoxyphenyl)sulfonyl)glycine bound to human Keap1 Kelch domain | | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, Kelch-like ECH-associated protein 1, ... | | Authors: | Lazzara, P.R, David, B.P, Ankireddy, A, Richardson, B.G, Dye, K, Ratia, K.M, Reddy, S.P, Moore, T.W. | | Deposit date: | 2019-09-23 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Isoquinoline Kelch-like ECH-Associated Protein 1-Nuclear Factor (Erythroid-Derived 2)-like 2 (KEAP1-NRF2) Inhibitors with High Metabolic Stability.
J.Med.Chem., 63, 2020
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6V7O
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4L7C
 | | Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione | | Descriptor: | 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione, ACETATE ION, Kelch-like ECH-associated protein 1 | | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | | Deposit date: | 2013-06-13 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
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4L7B
 | | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | | Descriptor: | (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | | Deposit date: | 2013-06-13 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
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6V6Z
 | | Crystal structure of N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine bound to human Keap1 Kelch domain | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, DITHIANE DIOL, FORMIC ACID, ... | | Authors: | Lazzara, P.R, David, B.P, Ankireddy, A, Richardson, B.G, Dye, K, Ratia, K.M, Reddy, S.P, Moore, T.W. | | Deposit date: | 2019-12-06 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Synthesis and Evaluation of Noncovalent Naphthalene-Based KEAP1-NRF2 Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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4IN4
 | | Crystal structure of cpd 15 bound to Keap1 Kelch domain | | Descriptor: | 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide, Kelch-like ECH-associated protein 1, PHOSPHATE ION | | Authors: | Silvian, L, Marcotte, D. | | Deposit date: | 2013-01-03 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism.
Bioorg.Med.Chem., 21, 2013
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4L7D
 | | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | | Descriptor: | (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | | Deposit date: | 2013-06-13 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
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4IFJ
 | | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | | Descriptor: | Kelch-like ECH-associated protein 1 | | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | | Deposit date: | 2012-12-14 | | Release date: | 2014-08-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes
To be Published
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4IFN
 | | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | | Descriptor: | (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, kelch-like ECH-associated protein 1 | | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | | Deposit date: | 2012-12-14 | | Release date: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes
Acta Crystallogr.,Sect.D
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4IFL
 | | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | | Descriptor: | Nrf2 peptide, kelch-like ECH-associated protein 1 | | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | | Deposit date: | 2012-12-14 | | Release date: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes
Acta Crystallogr.,Sect.D
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5F72
 | | De novo design and crystallographic validation of antibodies targeting a pre-selected epitope | | Descriptor: | Kelch-like ECH-associated protein 1, Single chain Fv from a Fab | | Authors: | Liu, X, Taylor, R.D, Griffin, L, Coker, S, Adams, R, Ceska, T, Shi, J, Lawson, A.D.G, Baker, T. | | Deposit date: | 2015-12-07 | | Release date: | 2016-12-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | De novo design and crystallographic validation of antibodies targeting a pre-selected epitope
To Be Published
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5CGJ
 | | Crystal structure of murine Keap1 in complex with RA839, a non-covalent small-molecule binder to Keap1 and selective activator of Nrf2 signalling. | | Descriptor: | (3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Schimanski-Breves, S, Loenze, P, Engel, C.K. | | Deposit date: | 2015-07-09 | | Release date: | 2015-10-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.36 Å) | | Cite: | Characterization of RA839, a Noncovalent Small Molecule Binder to Keap1 and Selective Activator of Nrf2 Signaling.
J.Biol.Chem., 290, 2015
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4IQK
 | | Crystal structure of cpd 16 bound to Keap1 Kelch domain | | Descriptor: | Kelch-like ECH-associated protein 1, N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide) | | Authors: | Silvian, L, Marcotte, D. | | Deposit date: | 2013-01-11 | | Release date: | 2013-05-15 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism.
Bioorg.Med.Chem., 21, 2013
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7Q6S
 | | Keap1 compound complex | | Descriptor: | (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Johansson, P. | | Deposit date: | 2021-11-09 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.143 Å) | | Cite: | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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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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7Q6Q
 | | Keap1 compound complex | | Descriptor: | (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Johansson, P. | | Deposit date: | 2021-11-09 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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7Q96
 | | Keap1 compound complex | | Descriptor: | 4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Johansson, P. | | Deposit date: | 2021-11-12 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.415 Å) | | Cite: | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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7Q8R
 | | Keap1 compound complex | | Descriptor: | 3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Johansson, P. | | Deposit date: | 2021-11-11 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.282 Å) | | Cite: | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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