4JSC
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![BU of 4jsc by Molmil](/molmil-images/mine/4jsc) | The 2.5A crystal structure of humanized Xenopus MDM2 with RO5316533 - a pyrrolidine MDM2 inhibitor | Descriptor: | (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide, E3 ubiquitin-protein ligase Mdm2 | Authors: | Janson, C.A, Lukacs, C, Graves, B. | Deposit date: | 2013-03-22 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of RG7388, a Potent and Selective p53-MDM2 Inhibitor in Clinical Development. J.Med.Chem., 56, 2013
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4J7D
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![BU of 4j7d by Molmil](/molmil-images/mine/4j7d) | The 1.25A crystal structure of humanized Xenopus MDM2 with a nutlin fragment, RO5045331 | Descriptor: | (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Janson, C, Lukacs, C, Graves, B. | Deposit date: | 2013-02-13 | Release date: | 2013-08-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor. ACS Med Chem Lett, 4, 2013
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4J74
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![BU of 4j74 by Molmil](/molmil-images/mine/4j74) | The 1.2A crystal structure of humanized Xenopus MDM2 with RO0503918 - a nutlin fragment | Descriptor: | (4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-imidazole, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Janson, C, Lukacs, C, Kammlott, U, Graves, B. | Deposit date: | 2013-02-12 | Release date: | 2013-08-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor. ACS Med Chem Lett, 4, 2013
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4J7E
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![BU of 4j7e by Molmil](/molmil-images/mine/4j7e) | The 1.63A crystal structure of humanized Xenopus MDM2 with a nutlin fragment, RO5524529 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone | Authors: | Janson, C, Lukacs, C, Graves, B. | Deposit date: | 2013-02-13 | Release date: | 2013-08-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor. ACS Med Chem Lett, 4, 2013
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6HRP
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![BU of 6hrp by Molmil](/molmil-images/mine/6hrp) | |
1LX6
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![BU of 1lx6 by Molmil](/molmil-images/mine/1lx6) | |
1MFP
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![BU of 1mfp by Molmil](/molmil-images/mine/1mfp) | E. coli Enoyl Reductase in complex with NAD and SB611113 | Descriptor: | (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ... | Authors: | Seefeld, M.A, Miller, W.H, Newlander, K.A, Burgess, W.J, DeWolf Jr, W.E, Elkins, P.A, Head, M.S, Jakas, D.R, Janson, C.A, Keller, P.M, Manley, P.J, Moore, T.D, Payne, D.J, Pearson, S, Polizzi, B.J, Qiu, X, Rittenhouse, S.F, Uzinskas, I.N, Wallis, N.G, Huffman, W.F. | Deposit date: | 2002-08-13 | Release date: | 2003-05-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Indole Naphthyridinones as Inhibitors of Bacterial Enoyl-ACP Reductases FabI and FabK J.MED.CHEM., 46, 2003
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3U15
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![BU of 3u15 by Molmil](/molmil-images/mine/3u15) | Structure of hDMX with Dimer Inducing Indolyl Hydantoin RO-2443 | Descriptor: | (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione, Protein Mdm4, SULFATE ION | Authors: | Lukacs, C.M, Janson, C.A, Graves, B.J. | Deposit date: | 2011-09-29 | Release date: | 2012-06-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization. Proc.Natl.Acad.Sci.USA, 109, 2012
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2OAZ
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![BU of 2oaz by Molmil](/molmil-images/mine/2oaz) | Human Methionine Aminopeptidase-2 Complexed with SB-587094 | Descriptor: | COBALT (II) ION, N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE, human Methionine Amino Peptidase 2 | Authors: | Marino Jr, J.P, Fisher, P.W, Hofmann, G.A, Kirkpatrick, R, Janson, C.A, Johnson, R.K, Ma, C, Mattern, M, Meek, T.D, Ryan, D, Schulz, C, Smith, W.W, Tew, D.G, Tomazek Jr, T.A, Veber, D.F, Xiong, W.C, Yamamoto, Y, Yamashita, K, Yang, G, Thompson, S.K. | Deposit date: | 2006-12-18 | Release date: | 2007-06-19 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Highly potent inhibitors of methionine aminopeptidase-2 based on a 1,2,4-triazole pharmacophore. J.Med.Chem., 50, 2007
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5C5Q
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![BU of 5c5q by Molmil](/molmil-images/mine/5c5q) | CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR | Descriptor: | (3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one, SULFATE ION, Tankyrase-2, ... | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2015-06-21 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5C5P
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![BU of 5c5p by Molmil](/molmil-images/mine/5c5p) | CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR | Descriptor: | (3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one, SULFATE ION, Tankyrase-2, ... | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2015-06-21 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5C5R
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![BU of 5c5r by Molmil](/molmil-images/mine/5c5r) | CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR | Descriptor: | (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile, SULFATE ION, Tankyrase-2, ... | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2015-06-21 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Fragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors. Acs Med.Chem.Lett., 6, 2015
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2ADU
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![BU of 2adu by Molmil](/molmil-images/mine/2adu) | Human Methionine Aminopeptidase Complex with 4-Aryl-1,2,3-triazole Inhibitor | Descriptor: | 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE, COBALT (II) ION, Methionine aminopeptidase 2 | Authors: | Kallander, L.S, Lu, Q, Chen, W, Tomaszek, T, Yang, G, Tew, D, Meek, T.D, Hofmann, G.A, Schulz-Pritchard, C.K, Smith, W.W, Janson, C.A, Ryan, M.D, Zhang, G.F, Johanson, K.O, Kirkpatrick, R.B, Ho, T.F, Fisher, P.W, Mattern, M.R, Johnson, R.K, Hansbury, M.J, Winkler, J.D, Ward, K.W, Veber, D.F, Thompson, S.K. | Deposit date: | 2005-07-20 | Release date: | 2005-09-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 4-Aryl-1,2,3-triazole: A Novel Template for a Reversible Methionine Aminopeptidase 2 Inhibitor, Optimized To Inhibit Angiogenesis in Vivo J.Med.Chem., 48, 2005
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8GJS
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![BU of 8gjs by Molmil](/molmil-images/mine/8gjs) | Stapled Peptide ALRN-6924 Bound to MDMX | Descriptor: | ACE-LEU-THR-PHE-ALA-GLU-TYR-TRP-ALA-GLN-LEU-DAL-ALA-ALA-ALA-ALA-ALA-DAL, Protein Mdm4 | Authors: | Graves, B.J, Janson, C, Lukacs, C. | Deposit date: | 2023-03-16 | Release date: | 2023-07-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Sulanemadlin (ALRN-6924), the First Cell-Permeating, Stabilized alpha-Helical Peptide in Clinical Development. J.Med.Chem., 66, 2023
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1ZOW
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![BU of 1zow by Molmil](/molmil-images/mine/1zow) | Crystal Structure of S. aureus FabH, beta-ketoacyl carrier protein synthase III | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase III | Authors: | Qiu, X, Choudhry, A.E, Janson, C.A, Grooms, M, Daines, R.A, Lonsdale, J.T, Khandekar, S.S. | Deposit date: | 2005-05-15 | Release date: | 2005-08-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure and substrate specificity of the beta-ketoacyl-acyl carrier protein synthase III (FabH) from Staphylococcus aureus. Protein Sci., 14, 2005
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3ORN
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![BU of 3orn by Molmil](/molmil-images/mine/3orn) | Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and MgAMP-PNP | Descriptor: | 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Lukacs, C.M, Janson, C, Schuck, V, Belunis, C. | Deposit date: | 2010-09-07 | Release date: | 2011-03-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent. Bioorg.Med.Chem.Lett., 21, 2011
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3OS3
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![BU of 3os3 by Molmil](/molmil-images/mine/3os3) | Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4858061 and MgATP | Descriptor: | 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Lukacs, C.M, Janson, C, Schuck, V, Belunis, C. | Deposit date: | 2010-09-08 | Release date: | 2011-07-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent. Bioorg.Med.Chem.Lett., 21, 2011
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1NL6
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![BU of 1nl6 by Molmil](/molmil-images/mine/1nl6) | |
1NLJ
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1MZS
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![BU of 1mzs by Molmil](/molmil-images/mine/1mzs) | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor | Descriptor: | 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID, 3-oxoacyl-[acyl-carrier-protein] synthase III, PHOSPHATE ION | Authors: | Daines, R.A, Pendrak, I, Sham, K, Van Aller, G.S, Konstantinidis, A.K, Lonsdale, J.T, Janson, C.A, Qui, X, Brandt, M, Silverman, C, Head, M.S. | Deposit date: | 2002-10-09 | Release date: | 2002-11-13 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling J.Med.Chem., 46, 2003
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4E73
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![BU of 4e73 by Molmil](/molmil-images/mine/4e73) | Crystal structure of JNK1beta-JIP in complex with an azaquinolone inhbitor | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2012-03-16 | Release date: | 2013-05-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Identification of an Adamantyl Azaquinolone JNK Selective Inhibitor. ACS Med Chem Lett, 3, 2012
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1GFW
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1DDK
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![BU of 1ddk by Molmil](/molmil-images/mine/1ddk) | CRYSTAL STRUCTURE OF IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA | Descriptor: | ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, ZINC ION | Authors: | Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S. | Deposit date: | 1999-11-10 | Release date: | 2000-11-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor. Biochemistry, 39, 2000
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1DD6
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![BU of 1dd6 by Molmil](/molmil-images/mine/1dd6) | IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A MERCAPTOCARBOXYLATE INHIBITOR | Descriptor: | (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, SULFATE ION, ... | Authors: | Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S. | Deposit date: | 1999-11-08 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor. Biochemistry, 39, 2000
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1VJY
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![BU of 1vjy by Molmil](/molmil-images/mine/1vjy) | Crystal Structure of a Naphthyridine Inhibitor of Human TGF-beta Type I Receptor | Descriptor: | 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL]-1,5-NAPHTHYRIDINE, TGF-beta receptor type I | Authors: | Gellibert, F, Woolven, J, Fouchet, M.-H, Mathews, N, Goodland, H, Lovegrove, V, Laroze, A, Nguyen, V.-L, Sautet, S, Wang, R, Janson, C, Smith, W, Krysa, G, Boullay, V, de Gouville, A.-C, Huet, S, Hartley, D. | Deposit date: | 2004-04-07 | Release date: | 2004-08-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of 1,5-Naphthyridine Derivatives as a Novel Series of Potent and Selective TGF-beta Type I Receptor Inhibitors. J.Med.Chem., 47, 2004
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