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: | 2024-10-30 | | 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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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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1HNK
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III, APO TETRAGONAL FORM | | Descriptor: | BETA-KETOACYL-ACYL CARRIER PROTEIN SYNTHASE III | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Head, M, Lonsdale, J, Konstantinidis, A.K. | | Deposit date: | 2000-12-07 | | Release date: | 2000-12-27 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Refined structures of beta-ketoacyl-acyl carrier protein synthase III.
J.Mol.Biol., 307, 2001
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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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4HYS
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5B7V
 | | Human FGFR1 kinase in complex with CH5183284 | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, [5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone | | Authors: | Fukami, T.A, Lukacs, C.M, Janson, C. | | Deposit date: | 2016-06-09 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The fibroblast growth factor receptor genetic status as a potential predictor of the sensitivity to CH5183284/Debio 1347, a novel selective FGFR inhibitor
Mol.Cancer Ther., 13, 2014
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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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1C14
 | | CRYSTAL STRUCTURE OF E COLI ENOYL REDUCTASE-NAD+-TRICLOSAN COMPLEX | | Descriptor: | ENOYL REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN | | Authors: | Qiu, X, Janson, C, Court, R, Smyth, M, Payne, D, Abdel-Meguid, S. | | Deposit date: | 1999-07-20 | | Release date: | 2000-07-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular basis for triclosan activity involves a flipping loop in the active site.
Protein Sci., 8, 1999
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1GFW
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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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1LX6
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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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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: | 2024-10-09 | | 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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1NL6
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4JRG
 | | The 1.9A crystal structure of humanized Xenopus MDM2 with RO5313109 - a pyrrolidine MDM2 inhibitor | | Descriptor: | (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Graves, B.J, Janson, C.A, Lukacs, C. | | Deposit date: | 2013-03-21 | | Release date: | 2013-07-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of RG7388, a Potent and Selective p53-MDM2 Inhibitor in Clinical Development.
J.Med.Chem., 56, 2013
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6HRT
 | | CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 12-(6-tert-butyl-8-fluoro-1-oxo-phthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,11,13-pentaen-5-one | | Descriptor: | (9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Janson, C. | | Deposit date: | 2018-09-28 | | Release date: | 2019-03-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | A potent seven-membered cyclic BTK (Bruton's tyrosine Kinase) chiral inhibitor conceived by structure-based drug design to lock its bioactive conformation.
Bioorg.Med.Chem.Lett., 29, 2019
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1NLJ
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1I30
 | | E. Coli Enoyl Reductase +NAD+SB385826 | | Descriptor: | 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Seefeld, M.A, Miller, W.H, Payne, D.J, Janson, C.A, Qiu, X. | | Deposit date: | 2001-02-12 | | Release date: | 2002-02-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Inhibitors of bacterial enoyl acyl carrier protein reductase (FabI): 2,9-disubstituted 1,2,3,4-tetrahydropyrido[3,4-b]indoles as potential antibacterial agents.
Bioorg.Med.Chem.Lett., 11, 2001
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1AU3
 | | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | | Descriptor: | 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N, CATHEPSIN K | | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | | Deposit date: | 1997-09-10 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
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1AU4
 | | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | | Descriptor: | 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N, CATHEPSIN K | | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | | Deposit date: | 1997-09-10 | | Release date: | 1998-10-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
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1JIJ
 | | Crystal structure of S. aureus TyrRS in complex with SB-239629 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
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1BQI
 | | USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES. | | Descriptor: | CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE, PAPAIN | | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | | Deposit date: | 1998-08-16 | | Release date: | 1999-08-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.
J.Med.Chem., 41, 1998
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1JII
 | | Crystal structure of S. aureus TyrRS in complex with SB-219383 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
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1BP4
 | | USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES. | | Descriptor: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide, PAPAIN | | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | | Deposit date: | 1998-08-12 | | Release date: | 1999-08-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.
J.Med.Chem., 41, 1998
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1JIK
 | | Crystal structure of S. aureus TyrRS in complex with SB-243545 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
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