3LKJ
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![BU of 3lkj by Molmil](/molmil-images/mine/3lkj) | Small Molecule Inhibition of the TNF Family Cyokine CD40 Ligand Through a Subunit Fracture Mechanism | Descriptor: | (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CD40 ligand | Authors: | Silvian, L.F, Whitty, A. | Deposit date: | 2010-01-27 | Release date: | 2011-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Small Molecule Inhibition of the TNF Family Cytokine CD40 Ligand through a Subunit Fracture Mechanism. Acs Chem.Biol., 6, 2011
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5O4A
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![BU of 5o4a by Molmil](/molmil-images/mine/5o4a) | Human FGF in complex with a covalent inhibitor | Descriptor: | Fibroblast growth factor receptor 1, GLYCEROL, SULFATE ION, ... | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | Deposit date: | 2017-05-26 | Release date: | 2018-02-07 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions. Org. Biomol. Chem., 15, 2017
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5O49
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![BU of 5o49 by Molmil](/molmil-images/mine/5o49) | Human FGF in complex with a covalent inhibitor | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | Deposit date: | 2017-05-26 | Release date: | 2018-02-07 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions. Org. Biomol. Chem., 15, 2017
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5WFL
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![BU of 5wfl by Molmil](/molmil-images/mine/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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1MJ3
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![BU of 1mj3 by Molmil](/molmil-images/mine/1mj3) | Crystal Structure Analysis of rat enoyl-CoA hydratase in complex with hexadienoyl-CoA | Descriptor: | ENOYL-COA HYDRATASE, MITOCHONDRIAL, HEXANOYL-COENZYME A | Authors: | Bell, A.F, Feng, Y, Hofstein, H.A, Parikh, S, Wu, J, Rudolph, M.J, Kisker, C, Tonge, P.J. | Deposit date: | 2002-08-26 | Release date: | 2002-09-24 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Stereoselectivity of Enoyl-CoA Hydratase Results from Preferential Activation of
One of Two Bound Substrate Conformers Chem.Biol., 9, 2002
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2AZ5
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![BU of 2az5 by Molmil](/molmil-images/mine/2az5) | Crystal Structure of TNF-alpha with a small molecule inhibitor | Descriptor: | 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE, Tumor necrosis factor (TNF-alpha) (Tumor necrosis factor ligand superfamily member 2) (TNF-a) (Cachectin) [Contains: Tumor necrosis factor, membrane form; Tumor necrosis factor, ... | Authors: | He, M.M. | Deposit date: | 2005-09-09 | Release date: | 2005-11-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Small-molecule inhibition of TNF-alpha. Science, 310, 2005
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5WHL
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![BU of 5whl by Molmil](/molmil-images/mine/5whl) | |
5WIY
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![BU of 5wiy by Molmil](/molmil-images/mine/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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5WG1
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![BU of 5wg1 by Molmil](/molmil-images/mine/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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5WFV
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![BU of 5wfv by Molmil](/molmil-images/mine/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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![BU of 5who by Molmil](/molmil-images/mine/5who) | |
8EHV
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![BU of 8ehv by Molmil](/molmil-images/mine/8ehv) | |
8EJR
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![BU of 8ejr by Molmil](/molmil-images/mine/8ejr) | |
8EJS
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![BU of 8ejs by Molmil](/molmil-images/mine/8ejs) | |
7K2B
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![BU of 7k2b by Molmil](/molmil-images/mine/7k2b) | Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFA | Descriptor: | ACE-ALA-ASP-GLU-GLU-THR-GLY-GLU-PHE-ALA-NH2, Kelch-like ECH-associated protein 1 | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K2O
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![BU of 7k2o by Molmil](/molmil-images/mine/7k2o) | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GABA-DPETGE] | Descriptor: | (ABU)DPETGE, Kelch-like ECH-associated protein 1 | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K2H
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![BU of 7k2h by Molmil](/molmil-images/mine/7k2h) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPETGE] | Descriptor: | GLY-ASP-PRO-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K2E
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![BU of 7k2e by Molmil](/molmil-images/mine/7k2e) | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GDEETGE] | Descriptor: | GLY-ASP-GLU-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K2M
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![BU of 7k2m by Molmil](/molmil-images/mine/7k2m) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GEPETGE] | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GEPETGE] | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K2J
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![BU of 7k2j by Molmil](/molmil-images/mine/7k2j) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPEAGE] | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GDPEAGE] | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K2A
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![BU of 7k2a by Molmil](/molmil-images/mine/7k2a) | Kelch domain of human KEAP1 bound to Nrf2 peptide, LDEETGEFA | Descriptor: | ACE-LEU-ASP-GLU-GLU-THR-GLY-GLU-PHE-ALA-NH2, Kelch-like ECH-associated protein 1 | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K2N
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![BU of 7k2n by Molmil](/molmil-images/mine/7k2n) | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[BAL-DEETGE] | Descriptor: | (BAL)DPETGE, Kelch-like ECH-associated protein 1, SULFATE ION | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K2G
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![BU of 7k2g by Molmil](/molmil-images/mine/7k2g) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDEEAGE] | Descriptor: | GLY-ASP-GLU-GLU-ALA-GLY-GLU, Kelch-like ECH-associated protein 1 | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K28
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![BU of 7k28 by Molmil](/molmil-images/mine/7k28) | Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFL | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 peptide,ADEETGEFL | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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7K2S
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![BU of 7k2s by Molmil](/molmil-images/mine/7k2s) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPETGE] | Descriptor: | B3A-ASP-PRO-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 | Authors: | Muellers, S.N, Allen, K.N. | Deposit date: | 2020-09-08 | Release date: | 2021-04-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning. J.Am.Chem.Soc., 143, 2021
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