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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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
 | | 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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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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1T8K
 | | Crystal Structure of apo acyl carrier protein from E. coli | | Descriptor: | Acyl carrier protein, IMIDAZOLE, ZINC ION | | Authors: | Qiu, X, Janson, C.A. | | Deposit date: | 2004-05-13 | | Release date: | 2004-09-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure of apo acyl carrier protein and a proposal to engineer protein crystallization through metal ions.
Acta Crystallogr.,Sect.D, 60, 2004
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1HNH
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III + DEGRADED FORM OF ACETYL-COA | | Descriptor: | BETA-KETOACYL-ACYL CARRIER PROTEIN SYNTHASE III, COENZYME A | | 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: | 2011-07-13 | | 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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1HND
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III-COA COMPLEX | | Descriptor: | BETA-KETOACYL-ACYL CARRIER PROTEIN SYNTHASE III, COENZYME A | | 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: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Refined structures of beta-ketoacyl-acyl carrier protein synthase III.
J.Mol.Biol., 307, 2001
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1HNJ
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III + MALONYL-COA | | Descriptor: | BETA-KETOACYL-ACYL CARRIER PROTEIN SYNTHASE III, MALONYL-COENZYME A, PHOSPHATE ION | | 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: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Refined structures of beta-ketoacyl-acyl carrier protein synthase III.
J.Mol.Biol., 307, 2001
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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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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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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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1NLJ
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1NL6
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1QE0
 | | CRYSTAL STRUCTURE OF APO S. AUREUS HISTIDYL-TRNA SYNTHETASE | | Descriptor: | Histidine--tRNA ligase | | Authors: | Qiu, X, Janson, C.A, Blackburn, M.N, Chohan, I.K, Hibbs, M, Abdel-Meguid, S.S. | | Deposit date: | 1999-07-12 | | Release date: | 2000-07-12 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Cooperative structural dynamics and a novel fidelity mechanism in histidyl-tRNA synthetases.
Biochemistry, 38, 1999
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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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1GFW
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1HLK
 | | METALLO-BETA-LACTAMASE FROM BACTEROIDES FRAGILIS IN COMPLEX WITH A TRICYCLIC INHIBITOR | | Descriptor: | 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID, BETA-LACTAMASE, TYPE II, ... | | Authors: | Payne, D.J, Hueso-Rodriguez, J.A, Boyd, H, Concha, N.O, Janson, C.A, Gilpin, M, Bateson, J.H, Chever, C, Niconovich, N.L, Pearson, S, Rittenhouse, S, Tew, D, Diez, E, Perez, P, de la Fuente, J, Rees, M, Rivera-Sagredo, A. | | Deposit date: | 2000-12-01 | | Release date: | 2001-11-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of a series of tricyclic natural products as potent broad spectrum inhibitors of metallo-beta-lactamases
Antimicrob.Agents Chemother., 46, 2002
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1HN9
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III | | Descriptor: | BETA-KETOACYL-ACYL CARRIER PROTEIN SYNTHASE III, PHOSPHATE ION | | Authors: | Qiu, X, Janson, C.A, Konstantinidis, A.K, Nwagwu, S, Silverman, C, Smith, W.W, Khandekar, S.K, Lonsdale, J, Abdel-Meguid, S.S. | | Deposit date: | 2000-12-07 | | Release date: | 2000-12-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of beta-ketoacyl-acyl carrier protein synthase III. A key condensing enzyme in bacterial fatty acid biosynthesis.
J.Biol.Chem., 274, 1999
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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
 | | 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
 | | 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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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
 | | 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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1BGO
 | | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PEPTIDOMIMETIC INHIBITOR | | Descriptor: | 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE, CATHEPSIN K | | Authors: | Desjarlais, R.L, Yamashita, D.S, Oh, H.-J, Bondinell, W.E, Uzinskas, I.N, Erhard, K.F, Allen, A.C, Haltiwanger, R.C, Zhao, B, Smith, W.W, Abdel-Meguid, S.S, D'Alessio, K, Janson, C.A, Mcqueney, M.S, Tomaszek, T.A, Levy, M.A, Veber, D.F. | | Deposit date: | 1998-05-29 | | Release date: | 1999-06-08 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Use of X-Ray Co-Crystal Structures and Molecular Modeling to Design Potent and Selective Non-Peptide Inhibitors of Cathepsin K
J.Am.Chem.Soc., 120, 1998
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1I2Z
 | | E. COLI ENOYL REDUCTASE IN COMPLEX WITH NAD AND BRL-12654 | | Descriptor: | 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Heerding, D.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 (2.8 Å) | | Cite: | 1,4-Disubstituted imidazoles are potential antibacterial agents functioning as inhibitors of enoyl acyl carrier protein
reductase (FabI).
Bioorg.Med.Chem.Lett., 11, 2001
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