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5WHO
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BU of 5who by Molmil
Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-oxo-4H-1-benzopyran-2-carboxylic acid
Descriptor: 4-oxo-4H-1-benzopyran-2-carboxylic acid, Kelch-like ECH-associated protein 1, SULFATE ION
Authors:Carolan, J.P, Lynch, A.J, Allen, K.N.
Deposit date:2017-07-17
Release date:2018-09-19
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
2WOZ
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BU of 2woz by Molmil
The novel beta-propeller of the BTB-Kelch protein Krp1 provides the binding site for Lasp-1 that is necessary for pseudopodia extension
Descriptor: KELCH REPEAT AND BTB DOMAIN-CONTAINING PROTEIN 10
Authors:Gray, C.H, McGarry, L.C, Spence, H.J, Riboldi-Tunnicliffe, A, Ozanne, B.W.
Deposit date:2009-07-31
Release date:2009-09-01
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel beta-propeller of the BTB-Kelch protein Krp1 provides a binding site for Lasp-1 that is necessary for pseudopodial extension.
J. Biol. Chem., 284, 2009
7XOT
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BU of 7xot by Molmil
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
2XN4
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BU of 2xn4 by Molmil
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
7Q96
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BU of 7q96 by Molmil
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
7Q6S
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BU of 7q6s by Molmil
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
7Q6Q
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BU of 7q6q by Molmil
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
7Q5H
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BU of 7q5h by Molmil
Keap1 compound complex
Descriptor: (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-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:2021-11-03
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.31 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
7Q8R
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BU of 7q8r by Molmil
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
7QZQ
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BU of 7qzq by Molmil
Crystal structure of the kelch domain of human KBTBD12
Descriptor: 1,2-ETHANEDIOL, Kelch repeat and BTB domain-containing protein 12, SODIUM ION
Authors:Manning, C.E, Chen, Z, Chen, X, Bradshaw, W.J, Bakshi, S, Mckinley, G, Chalk, R, Burgess-Brown, N, von Delft, F, Bullock, A.N.
Deposit date:2022-01-31
Release date:2022-05-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Crystal structure of the kelch domain of human KBTBD12
To Be Published
7XM5
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BU of 7xm5 by Molmil
Keap1 Kelch domain (residues 322-609) in complex with 6i
Descriptor: Kelch-like ECH-associated protein 1, N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide
Authors:Xu, K.
Deposit date:2022-04-24
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.4 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
7XM4
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BU of 7xm4 by Molmil
Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6e
Descriptor: Kelch-like ECH-associated protein 1, N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)ethanamide
Authors:Xu, K.
Deposit date:2022-04-24
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.7 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
7XM3
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BU of 7xm3 by Molmil
Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6k
Descriptor: Kelch-like ECH-associated protein 1, N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
Authors:Xu, K.
Deposit date:2022-04-24
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.8 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
7XM2
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BU of 7xm2 by Molmil
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
2DYH
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BU of 2dyh by Molmil
Crystal structure of the Keap1 protein in complexed with the N-terminal region of the Nrf2 transcription factor
Descriptor: Kelch-like ECH-associated protein 1, Nrf2/Neh2 peptide from Nuclear factor erythroid 2-related factor 2, SULFATE ION
Authors:Padmanabhan, B, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2006-09-14
Release date:2007-09-04
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Different electrostatic potentials define ETGE and DLG motifs as hinge and latch in oxidative stress response
Mol.Cell.Biol., 27, 2007
3ADE
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BU of 3ade by Molmil
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
7YEN
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BU of 7yen by Molmil
Crystal structure of the Keap1 Kelch domain in complex with Caffeic acid
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAFFEIC ACID, CALCIUM ION, ...
Authors:Wang, C, Jiang, L.
Deposit date:2022-07-06
Release date:2023-07-12
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the Keap1 Kelch domain complexed with Caffeic acid
To Be Published
2Z32
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BU of 2z32 by Molmil
Crystal structure of Keap1 complexed with Prothymosin alpha
Descriptor: Kelch-like ECH-associated protein 1, Prothymosin alpha, SULFATE ION
Authors:Padmanabhan, B, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2007-05-31
Release date:2008-03-11
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural analysis of the complex of Keap1 with a prothymosin alpha peptide
Acta Crystallogr.,Sect.F, 64, 2008
2FLU
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BU of 2flu by Molmil
Crystal Structure of the Kelch-Neh2 Complex
Descriptor: Kelch-like ECH-associated protein 1, Nrf2
Authors:Li, X, Lo, J, Beamer, L, Hannink, M.
Deposit date:2006-01-06
Release date:2006-08-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of the Keap1:Nrf2 interface provides mechanistic insight into Nrf2 signaling.
Embo J., 25, 2006
5F72
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BU of 5f72 by Molmil
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
5CGJ
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BU of 5cgj by Molmil
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
5FNQ
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BU of 5fnq by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
Descriptor: 3-(4-CHLOROPHENYL)PROPANOIC ACID, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
Authors:Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K.
Deposit date:2015-11-16
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
5FZN
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BU of 5fzn by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
Descriptor: KELCH-LIKE ECH-ASSOCIATED PROTEIN 1, SULFATE ION, benzenesulfonamide
Authors:Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K.
Deposit date:2016-03-15
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
5FNS
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BU of 5fns by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
Descriptor: (3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
Authors:Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K.
Deposit date:2015-11-16
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
4IQK
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BU of 4iqk by Molmil
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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