5JFU
 
 | | HIV-1 wild Type protease with GRL-007-14A (a Adamantane P1-Ligand with bis-THF in P2 and benzylamine in P1') | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, Protease | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2016-04-19 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
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5JHU
 | | Potent, Reversible MetAP2 Inhibitors via FBDD | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Dougan, D.R. | | Deposit date: | 2016-04-21 | | Release date: | 2016-05-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
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5JGD
 | | Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12 | | Descriptor: | N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide, TAK1 kinase - TAB1 chimera fusion protein | | Authors: | Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. | | Deposit date: | 2016-04-20 | | Release date: | 2016-07-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Bioorg.Med.Chem., 24, 2016
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5IU7
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12c at 1.9A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | | Deposit date: | 2016-03-17 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
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5IUI
 | | Crystal Structure of Anaplastic Lyphoma Kinase (ALK) in complex with 4 | | Descriptor: | ALK tyrosine kinase receptor, N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide | | Authors: | Tu, C.H, Wu, S.Y. | | Deposit date: | 2016-03-18 | | Release date: | 2016-05-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
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5IVQ
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5IUB
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | | Deposit date: | 2016-03-17 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
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5J4Y
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5J87
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5JM4
 | | Crystal structure of 14-3-3zeta in complex with a cyclic peptide involving an adamantyl and a dicarboxy side chain | | Descriptor: | 14-3-3 protein zeta/delta, BENZOIC ACID, GLN-GLY-MKD-ANG-ASP-MKD-LEU-ASP-LEU-ALA-CLU | | Authors: | Bier, D, Krueger, D, Glas, A, Wallraven, K, Ottmann, C, Hennig, S, Grossmann, T. | | Deposit date: | 2016-04-28 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structure-Based Design of Non-natural Macrocyclic Peptides That Inhibit Protein-Protein Interactions.
J. Med. Chem., 60, 2017
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5IVS
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5J7B
 | | The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, GSK583 complex | | Descriptor: | 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine, Receptor-interacting serine/threonine-protein kinase 2 | | Authors: | Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S. | | Deposit date: | 2016-04-06 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
J.Med.Chem., 59, 2016
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5JK3
 | | Crystal structure of TL11-128 bound to TAK1-TAB1 | | Descriptor: | Mitogen-activated protein kinase kinase kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide | | Authors: | Gurbani, D, Westover, K.D. | | Deposit date: | 2016-04-25 | | Release date: | 2017-02-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.371 Å) | | Cite: | Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
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5J1V
 | | Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW29 (compound 13) | | Descriptor: | Dual specificity protein kinase CLK1, GLYCEROL, pyrido[3,4-g]quinazoline-2,10-diamine | | Authors: | Chaikuad, A, Esvan, Y.J, Zeinyeh, W, Boibessot, T, Nauton, L, Thery, V, Loaec, N, Meijer, L, Giraud, F, Moreau, P, Anizon, F, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-03-29 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.
Eur.J.Med.Chem., 118, 2016
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5JAL
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5J47
 | | The X-ray structure of Inhibitor Bound to JCV Helicase | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole, Large T antigen, ... | | Authors: | Ter Haar, E. | | Deposit date: | 2016-03-31 | | Release date: | 2016-07-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.
J.Med.Chem., 59, 2016
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5JAS
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5J4V
 | | The crystal structure of Inhibitor Bound to JCV Helicase | | Descriptor: | 2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Large T antigen, ... | | Authors: | Ter Haar, E. | | Deposit date: | 2016-04-01 | | Release date: | 2016-07-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.
J.Med.Chem., 59, 2016
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5JCT
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5JFD
 | | Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2016-04-19 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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5JFS
 | | Crystal structure of TrkA in complex with PF-00593174 | | Descriptor: | High affinity nerve growth factor receptor, N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea | | Authors: | Jayasankar, J, Brown, D, Skerratt, S, Kurumbail, R. | | Deposit date: | 2016-04-19 | | Release date: | 2017-03-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
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5JFV
 | | Crystal structure of TrkA in complex with PF-05206283 | | Descriptor: | High affinity nerve growth factor receptor, N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide | | Authors: | Jayasankar, J, Kurumbail, R, Brown, D, Skerratt, S. | | Deposit date: | 2016-04-19 | | Release date: | 2017-03-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
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5JCX
 | | Trypanosoma brucei PTR1 in complex with inhibitor NP-29 | | Descriptor: | 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | | Deposit date: | 2016-04-15 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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5JDI
 | | Trypanosoma brucei PTR1 in complex with cofactor and inhibitor NMT-H024 (compound 2) | | Descriptor: | 3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | | Deposit date: | 2016-04-16 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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5JMX
 | | Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305 | | Descriptor: | (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | | Authors: | Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, Brem, J. | | Deposit date: | 2016-04-29 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
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