2VGC
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![BU of 2vgc by Molmil](/molmil-images/mine/2vgc) | GAMMA-CHYMOTRYPSIN D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | Descriptor: | D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID, GAMMA CHYMOTRYPSIN, SULFATE ION | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | Deposit date: | 1997-05-01 | Release date: | 1997-11-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes. Biochemistry, 37, 1998
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3SHI
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![BU of 3shi by Molmil](/molmil-images/mine/3shi) | Crystal structure of human MMP1 catalytic domain at 2.2 A resolution | Descriptor: | CALCIUM ION, Interstitial collagenase, ZINC ION | Authors: | Bertini, I, Calderone, V, Cerofolini, L, Fragai, M, Geraldes, C.F.G.C, Hermann, P, Luchinat, C, Parigi, G, Teixeira, J. | Deposit date: | 2011-06-16 | Release date: | 2011-09-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The catalytic domain of MMP-1 studied through tagged lanthanides. Febs Lett., 586, 2012
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3VGC
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![BU of 3vgc by Molmil](/molmil-images/mine/3vgc) | GAMMA-CHYMOTRYPSIN L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ACID INHIBITOR COMPLEX | Descriptor: | GAMMA CHYMOTRYPSIN, L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID, SULFATE ION | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | Deposit date: | 1997-05-01 | Release date: | 1997-11-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes. Biochemistry, 37, 1998
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3VSB
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![BU of 3vsb by Molmil](/molmil-images/mine/3vsb) | SUBTILISIN CARLSBERG D-NAPHTHYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | Descriptor: | SODIUM ION, SUBTILISIN CARLSBERG, TYPE VIII | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | Deposit date: | 1997-09-25 | Release date: | 1998-03-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes. Biochemistry, 37, 1998
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1AV7
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![BU of 1av7 by Molmil](/molmil-images/mine/1av7) | SUBTILISIN CARLSBERG L-NAPHTHYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | Descriptor: | SODIUM ION, SUBTILISIN CARLSBERG, TYPE VIII | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | Deposit date: | 1997-09-29 | Release date: | 1998-04-01 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes. Biochemistry, 37, 1998
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1AVT
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![BU of 1avt by Molmil](/molmil-images/mine/1avt) | SUBTILISIN CARLSBERG D-PARA-CHLOROPHENYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | Descriptor: | SODIUM ION, SUBTILISIN CARLSBERG, TYPE VIII | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | Deposit date: | 1997-09-19 | Release date: | 1998-03-25 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes. Biochemistry, 37, 1998
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1CXV
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![BU of 1cxv by Molmil](/molmil-images/mine/1cxv) | STRUCTURE OF RECOMBINANT MOUSE COLLAGENASE-3 (MMP-13) | Descriptor: | 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE, CALCIUM ION, PROTEIN (COLLAGENASE-3), ... | Authors: | Botos, I, Meyer, E, Swanson, S.M, Lemaitre, V, Eeckhout, Y, Meyer, E.F. | Deposit date: | 1999-08-30 | Release date: | 2000-08-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of recombinant mouse collagenase-3 (MMP-13). J.Mol.Biol., 292, 1999
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1EYO
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![BU of 1eyo by Molmil](/molmil-images/mine/1eyo) | |
7OY6
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![BU of 7oy6 by Molmil](/molmil-images/mine/7oy6) | Crystal structure of human DYRK1A in complex with ARN25068 | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Ortega, J, Girotto, S, Cavalli, A. | Deposit date: | 2021-06-23 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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7OY5
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![BU of 7oy5 by Molmil](/molmil-images/mine/7oy5) | Crystal structure of GSK3Beta in complex with ARN25068 | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Giabbai, B, Storici, P, Ortega, J, Girotto, S, Cavalli, A. | Deposit date: | 2021-06-23 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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6NZT
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![BU of 6nzt by Molmil](/molmil-images/mine/6nzt) | |
6MOA
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![BU of 6moa by Molmil](/molmil-images/mine/6moa) | C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole inhibitor | Descriptor: | 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole, Bromodomain-containing protein 2, GLYCEROL | Authors: | Lansdon, E.B, Newby, Z.E.R. | Deposit date: | 2018-10-04 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.271 Å) | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg. Med. Chem., 27, 2019
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6MO7
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![BU of 6mo7 by Molmil](/molmil-images/mine/6mo7) | N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor | Descriptor: | Bromodomain-containing protein 2, N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide | Authors: | Lansdon, E.B, Newby, Z.E.R. | Deposit date: | 2018-10-04 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg. Med. Chem., 27, 2019
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6MO9
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![BU of 6mo9 by Molmil](/molmil-images/mine/6mo9) | N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor | Descriptor: | Bromodomain-containing protein 2, N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide | Authors: | Lansdon, E.B, Newby, Z.E.R. | Deposit date: | 2018-10-04 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg. Med. Chem., 27, 2019
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6MO8
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![BU of 6mo8 by Molmil](/molmil-images/mine/6mo8) | N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor | Descriptor: | 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline, Bromodomain-containing protein 2, SULFATE ION | Authors: | Lansdon, E.B, Newby, Z.E.R. | Deposit date: | 2018-10-04 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg. Med. Chem., 27, 2019
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6G5R
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![BU of 6g5r by Molmil](/molmil-images/mine/6g5r) | |
6G5S
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![BU of 6g5s by Molmil](/molmil-images/mine/6g5s) | Solution structure of the TPR domain of the cell division coordinator, CpoB | Descriptor: | Cell division coordinator CpoB | Authors: | Simorre, J.P, Maya Martinez, R.C, Bougault, C, Vollmer, W, Egan, A. | Deposit date: | 2018-03-29 | Release date: | 2018-08-08 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Induced conformational changes activate the peptidoglycan synthase PBP1B. Mol. Microbiol., 110, 2018
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6FZK
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![BU of 6fzk by Molmil](/molmil-images/mine/6fzk) | NMR structure of UB2H, regulatory domain of PBP1b from E. coli | Descriptor: | Penicillin-binding protein 1B | Authors: | Simorre, J.P, Maya Martinez, R.C, Bougault, C, Egan, A.J.F, Vollmer, W. | Deposit date: | 2018-03-15 | Release date: | 2019-02-20 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Induced conformational changes activate the peptidoglycan synthase PBP1B. Mol. Microbiol., 110, 2018
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6DZ8
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![BU of 6dz8 by Molmil](/molmil-images/mine/6dz8) | |
6HK4
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![BU of 6hk4 by Molmil](/molmil-images/mine/6hk4) | Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 | Descriptor: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ... | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2018-09-05 | Release date: | 2019-07-17 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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6HK3
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![BU of 6hk3 by Molmil](/molmil-images/mine/6hk3) | Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | Descriptor: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2018-09-05 | Release date: | 2019-07-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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6HK7
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![BU of 6hk7 by Molmil](/molmil-images/mine/6hk7) | Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 | Descriptor: | 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2018-09-05 | Release date: | 2019-07-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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2MMX
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![BU of 2mmx by Molmil](/molmil-images/mine/2mmx) | |
2MKW
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![BU of 2mkw by Molmil](/molmil-images/mine/2mkw) | |