7P5P
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![BU of 7p5p by Molmil](/molmil-images/mine/7p5p) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic 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., 64, 2021
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7P5I
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![BU of 7p5i by Molmil](/molmil-images/mine/7p5i) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic 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., 64, 2021
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7P5F
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![BU of 7p5f by Molmil](/molmil-images/mine/7p5f) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic 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., 64, 2021
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7P5K
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![BU of 7p5k by Molmil](/molmil-images/mine/7p5k) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic 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., 64, 2021
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3MXF
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![BU of 3mxf by Molmil](/molmil-images/mine/3mxf) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JQ1 | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2010-05-07 | Release date: | 2010-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Selective inhibition of BET bromodomains. Nature, 468, 2010
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3MAN
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![BU of 3man by Molmil](/molmil-images/mine/3man) | MANNOHEXAOSE COMPLEX OF THERMOMONOSPORA FUSCA BETA-MANNANASE | Descriptor: | PROTEIN (BETA-MANNANASE), beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose | Authors: | Hilge, M, Gloor, S.M, Piontek, K. | Deposit date: | 1998-08-12 | Release date: | 1999-08-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | High-resolution native and complex structures of thermostable beta-mannanase from Thermomonospora fusca - substrate specificity in glycosyl hydrolase family 5. Structure, 6, 1998
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3ONI
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![BU of 3oni by Molmil](/molmil-images/mine/3oni) | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor JQ1 | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain containing 2, ... | Authors: | Filippakopoulos, P, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Structural Genomics Consortium (SGC) | Deposit date: | 2010-08-29 | Release date: | 2010-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Selective inhibition of BET bromodomains. Nature, 468, 2010
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5LCJ
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![BU of 5lcj by Molmil](/molmil-images/mine/5lcj) | In-Gel Activity-Based Protein Profiling of a Clickable Covalent Erk 1/2 Inhibitor | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate | Authors: | O'Reilly, M, Wright, D. | Deposit date: | 2016-06-22 | Release date: | 2016-07-20 | Last modified: | 2016-08-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor. Mol Biosyst, 12, 2016
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5LCK
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![BU of 5lck by Molmil](/molmil-images/mine/5lck) | A Clickable Covalent ERK 1/2 Inhibitor | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide | Authors: | O'Reilly, M, Wright, D. | Deposit date: | 2016-06-22 | Release date: | 2016-07-20 | Last modified: | 2018-03-28 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor. Mol Biosyst, 12, 2016
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5LSS
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![BU of 5lss by Molmil](/molmil-images/mine/5lss) | |
6GJB
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![BU of 6gjb by Molmil](/molmil-images/mine/6gjb) | Erk2 signalling protein | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate | Authors: | O'Reilly, M. | Deposit date: | 2018-05-16 | Release date: | 2019-01-02 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Quantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe. Chem Sci, 9, 2018
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6GJD
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![BU of 6gjd by Molmil](/molmil-images/mine/6gjd) | Erk2 signalling protein | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 1, ... | Authors: | O'Reilly, M. | Deposit date: | 2018-05-16 | Release date: | 2019-01-02 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Quantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe. Chem Sci, 9, 2018
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1JYN
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![BU of 1jyn by Molmil](/molmil-images/mine/1jyn) | |
1JYX
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![BU of 1jyx by Molmil](/molmil-images/mine/1jyx) | E. COLI (lacZ) BETA-GALACTOSIDASE IN COMPLEX WITH IPTG | Descriptor: | 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-Galactosidase, DIMETHYL SULFOXIDE, ... | Authors: | Juers, D.H, Matthews, B.W. | Deposit date: | 2001-09-13 | Release date: | 2001-12-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A Structural View of the Action of Escherichia Coli (Lacz) Beta-Galactosidase Biochemistry, 40, 2001
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1JYV
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![BU of 1jyv by Molmil](/molmil-images/mine/1jyv) | |
1JYW
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![BU of 1jyw by Molmil](/molmil-images/mine/1jyw) | |
1JZ2
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![BU of 1jz2 by Molmil](/molmil-images/mine/1jz2) | E. COLI (lacZ) BETA-GALACTOSIDASE-TRAPPED 2-F-GALACTOSYL-ENZYME INTERMEDIATE (ORTHORHOMBIC) | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-deoxy-2-fluoro-beta-D-galactopyranose, Beta-Galactosidase, ... | Authors: | Juers, D.H, McCarter, J.D, Mackenzie, L, Withers, S.G, Matthews, B.W. | Deposit date: | 2001-09-13 | Release date: | 2001-12-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Structural View of the Action of Escherichia Coli (Lacz) Beta-Galactosidase Biochemistry, 40, 2001
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1JZ3
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![BU of 1jz3 by Molmil](/molmil-images/mine/1jz3) | |
1JZ7
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![BU of 1jz7 by Molmil](/molmil-images/mine/1jz7) | |
1JZ4
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![BU of 1jz4 by Molmil](/molmil-images/mine/1jz4) | |
1JZ5
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![BU of 1jz5 by Molmil](/molmil-images/mine/1jz5) | |
1JZ8
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![BU of 1jz8 by Molmil](/molmil-images/mine/1jz8) | |
5FPR
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![BU of 5fpr by Molmil](/molmil-images/mine/5fpr) | Structure of Bacterial DNA Ligase with small-molecule ligand pyrimidin-2-amine (AT371) in an alternate binding site. | Descriptor: | DNA LIGASE, PYRIMIDIN-2-AMINE, SULFATE ION | Authors: | Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPO
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![BU of 5fpo by Molmil](/molmil-images/mine/5fpo) | Structure of Bacterial DNA Ligase with small-molecule ligand 1H- indazol-7-amine (AT4213) in an alternate binding site. | Descriptor: | 1H-indazol-7-amine, DNA LIGASE | Authors: | Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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