1UOU
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![BU of 1uou by Molmil](/molmil-images/mine/1uou) | Crystal structure of human thymidine phosphorylase in complex with a small molecule inhibitor | Descriptor: | 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL, THYMIDINE PHOSPHORYLASE | Authors: | Norman, R.A, Barry, S.T, Bate, M, Breed, J, Colls, J.G, Ernill, R.J, Luke, R.W.A, Minshull, C.A, McAlister, M.S.B, McCall, E.J, McMiken, H.H.J, Paterson, D.S, Timms, D, Tucker, J.A, Pauptit, R.A. | Deposit date: | 2003-09-23 | Release date: | 2004-01-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal Structure of Human Thymidine Phosphorylase in Complex with a Small Molecule Inhibitor Structure, 12, 2004
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2DYN
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![BU of 2dyn by Molmil](/molmil-images/mine/2dyn) | DYNAMIN (PLECKSTRIN HOMOLOGY DOMAIN) (DYNPH) | Descriptor: | DYNAMIN | Authors: | Timm, D.E. | Deposit date: | 1997-07-21 | Release date: | 1997-11-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the pleckstrin homology domain from dynamin. Nat.Struct.Biol., 1, 1994
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1AJ6
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![BU of 1aj6 by Molmil](/molmil-images/mine/1aj6) | |
2BAL
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![BU of 2bal by Molmil](/molmil-images/mine/2bal) | p38alpha MAP kinase bound to pyrazoloamine | Descriptor: | Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE | Authors: | Gerhardt, S, Pauptit, R.A, Read, J, Tucker, J, Norman, R.A, Breed, J. | Deposit date: | 2005-10-14 | Release date: | 2005-12-06 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase. Biochemistry, 44, 2005
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2BAK
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![BU of 2bak by Molmil](/molmil-images/mine/2bak) | p38alpha MAP kinase bound to MPAQ | Descriptor: | Mitogen-activated protein kinase 14, N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE | Authors: | Gerhardt, S, Breed, J, Pauptit, R.A, Read, J, Norman, R.A, Ward, W.H. | Deposit date: | 2005-10-14 | Release date: | 2005-12-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase Biochemistry, 44, 2005
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2BAJ
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![BU of 2baj by Molmil](/molmil-images/mine/2baj) | p38alpha bound to pyrazolourea | Descriptor: | 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea, Mitogen-activated protein kinase 14 | Authors: | Gerhardt, S, Pauptit, R.A, Read, J, Breed, J, Norman, R.A, Ward, W.H. | Deposit date: | 2005-10-14 | Release date: | 2005-12-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase Biochemistry, 44, 2005
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2BAQ
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![BU of 2baq by Molmil](/molmil-images/mine/2baq) | p38alpha bound to Ro3201195 | Descriptor: | Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | Authors: | Gerhardt, S, Pauptit, R.A, Breed, J, Read, J, Tucker, J, Norman, R.A. | Deposit date: | 2005-10-14 | Release date: | 2005-12-06 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase. Biochemistry, 44, 2005
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1QG6
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![BU of 1qg6 by Molmil](/molmil-images/mine/1qg6) | |
3U2D
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![BU of 3u2d by Molmil](/molmil-images/mine/3u2d) | S. aureus GyrB ATPase domain in complex with small molecule inhibitor | Descriptor: | 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide, DNA gyrase subunit B, MAGNESIUM ION | Authors: | Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A. | Deposit date: | 2011-10-03 | Release date: | 2012-01-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents. Antimicrob.Agents Chemother., 56, 2012
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3U2K
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![BU of 3u2k by Molmil](/molmil-images/mine/3u2k) | S. aureus GyrB ATPase domain in complex with a small molecule inhibitor | Descriptor: | 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide, DNA gyrase subunit B, MAGNESIUM ION | Authors: | Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A. | Deposit date: | 2011-10-03 | Release date: | 2012-01-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents. Antimicrob.Agents Chemother., 56, 2012
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5LLA
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![BU of 5lla by Molmil](/molmil-images/mine/5lla) | Crystal structure of human carbonic anhydrase isozyme XIII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide, CITRIC ACID, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2016-07-27 | Release date: | 2017-08-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases Chemistryselect, 2017
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5LL5
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![BU of 5ll5 by Molmil](/molmil-images/mine/5ll5) | Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2016-07-26 | Release date: | 2017-08-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases Chemistryselect, 2017
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5LL9
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![BU of 5ll9 by Molmil](/molmil-images/mine/5ll9) | Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2016-07-27 | Release date: | 2017-08-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases Chemistryselect, 2017
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5LL4
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![BU of 5ll4 by Molmil](/molmil-images/mine/5ll4) | |
6BFX
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![BU of 6bfx by Molmil](/molmil-images/mine/6bfx) | BACE crystal structure with hydroxy pyrrolidine inhibitor | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide | Authors: | Timm, D.E. | Deposit date: | 2017-10-27 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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6BFE
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![BU of 6bfe by Molmil](/molmil-images/mine/6bfe) | BACE crystal structure with hydroxy pyrrolidine inhibitor | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | Authors: | Timm, D.E. | Deposit date: | 2017-10-26 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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6BFD
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![BU of 6bfd by Molmil](/molmil-images/mine/6bfd) | BACE crystal structure with hydroxy pyrrolidine inhibitor | Descriptor: | 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide, Beta-secretase 1, GLYCEROL | Authors: | Timm, D.E. | Deposit date: | 2017-10-26 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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6BFW
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![BU of 6bfw by Molmil](/molmil-images/mine/6bfw) | BACE crystal structure with hydroxy morpholine inhibitor | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | Authors: | Timm, D.E. | Deposit date: | 2017-10-27 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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4HU1
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![BU of 4hu1 by Molmil](/molmil-images/mine/4hu1) | Crystal structure of human carbonic anhydrase isozyme XIII with the inhibitor. | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 13, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2012-11-02 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII. Bioorg.Med.Chem., 21, 2013
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4HT0
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![BU of 4ht0 by Molmil](/molmil-images/mine/4ht0) | Crystal structure of human carbonic anhydrase isozyme II with the inhibitor. | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2012-10-31 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII. Bioorg.Med.Chem., 21, 2013
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4HT2
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![BU of 4ht2 by Molmil](/molmil-images/mine/4ht2) | Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor. | Descriptor: | 1,2-ETHANEDIOL, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2012-10-31 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII. Bioorg.Med.Chem., 21, 2013
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