5FNQ
 
 | | 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
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5FZN
 | | 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
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5FNT
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) 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
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5FZJ
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | 2,6-DIMETHYL-4H-PYRANO[3,4-D][1,3]OXAZOL-4-ONE, 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: | 2016-03-14 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 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
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5FNU
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)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 (1.78 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
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5FNS
 | | 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
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5FNR
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)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 (1.89 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
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6QMD
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-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.
J.Med.Chem., 62, 2019
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6QME
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure-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.
J.Med.Chem., 62, 2019
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6QMK
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (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, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-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.
J.Med.Chem., 62, 2019
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6QMJ
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-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.
J.Med.Chem., 62, 2019
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6QMC
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure-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.
J.Med.Chem., 62, 2019
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8R9U
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile, Cyclin-dependent kinase 7 | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R9S
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R9A
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R9O
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | Cyclin-dependent kinase 7, ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R9B
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | Cyclin-dependent kinase 7, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R99
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | Cyclin-dependent kinase 7, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8RU8
 | | A crystal form of a human CDK2-CDK7 chimera | | Descriptor: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 2 | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2024-01-30 | | Release date: | 2024-06-26 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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7ZZO
 | | HDAC2 in complex with an inhibitor | | Descriptor: | 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZT
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZP
 | | Structure of HDAC2 complexed with an inhibitory ligand | | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZR
 | | HDAC2 in complex with inhibitory ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.168 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZW
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZS
 | | HDAC2 complexed with an inhibitory ligand | | Descriptor: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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