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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4ZY2
 | | X-ray crystal structure of PfA-M17 in complex with hydroxamic acid-based inhibitor 10o | | Descriptor: | CARBONATE ION, DIMETHYL SULFOXIDE, N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]-2,2-dimethylpropanamide, ... | | Authors: | Drinkwater, N, McGowan, S. | | Deposit date: | 2015-05-21 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Eur.J.Med.Chem., 110, 2016
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4ZY0
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2NTA
 | | Crystal Structure of PTP1B-inhibitor Complex | | Descriptor: | 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W, Follows, B. | | Deposit date: | 2006-11-07 | | Release date: | 2007-04-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Probing acid replacements of thiophene PTP1B inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2FW4
 | | Carbonic anhydrase activators. The first X-ray crystallographic study of an activator of isoform I, structure with L-histidine. | | Descriptor: | Carbonic anhydrase 1, HISTIDINE, ZINC ION | | Authors: | Temperini, C, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2006-02-01 | | Release date: | 2006-08-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Carbonic anhydrase activators: The first X-ray crystallographic study of an adduct of isoform I.
Bioorg.Med.Chem.Lett., 16, 2006
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4ZX9
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5LN2
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5LGO
 | | Trypsin inhibitors for the treatment of pancreatitis - cpd 15 | | Descriptor: | (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiering, N, D'Arcy, A. | | Deposit date: | 2016-07-07 | | Release date: | 2016-08-10 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Trypsin inhibitors for the treatment of pancreatitis.
Bioorg.Med.Chem.Lett., 26, 2016
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5LH8
 | | Trypsin inhibitors for the treatment of pancreatitis - cpd 8 | | Descriptor: | (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiering, N, D'Arcy, A, Skaanderup, P, Simic, O, Brandl, T, Woelcke, J. | | Deposit date: | 2016-07-08 | | Release date: | 2016-08-10 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Trypsin inhibitors for the treatment of pancreatitis.
Bioorg.Med.Chem.Lett., 26, 2016
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5C24
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-6,8-dimethylindolizine-2-carbonitrile (JLJ605), a non-nucleoside inhibitor | | Descriptor: | 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2015-06-15 | | Release date: | 2015-07-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 25, 2015
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4XT9
 | | RORgamma (263-509) complexed with GSK2435341A and SRC2 | | Descriptor: | LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN, N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, ... | | Authors: | Wang, Y, Ma, Y. | | Deposit date: | 2015-01-23 | | Release date: | 2015-08-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of N-(4-aryl-5-aryloxy-thiazol-2-yl)-amides as potent ROR gamma t inverse agonists
Bioorg.Med.Chem., 23, 2015
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1T7K
 | | Crystal Structure of HIV Protease complexed with Arylsulfonamide azacyclic urea | | Descriptor: | 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE, Pol polyprotein [Contains: Protease (Retropepsin)] | | Authors: | Huang, P.P, Randolph, J.T, Klein, L.L, Vasavanonda, S, Dekhtyar, T, Stoll, V.S, Kempf, D.J. | | Deposit date: | 2004-05-10 | | Release date: | 2004-10-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and Antiviral Activity of P1' Arylsulfonamide Azacyclic Urea HIV Protease Inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
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4W5I
 | | Crystal structure of human tankyrase 2 in complex with 1-methyl-7-phenyl-1,2,3,4,5,6-hexahydro-1,6- naphthyridin-5-one | | Descriptor: | 1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5(1H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-18 | | Release date: | 2015-06-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based design, synthesis and evaluation in vitro of arylnaphthyridinones, arylpyridopyrimidinones and their tetrahydro derivatives as inhibitors of the tankyrases.
Bioorg.Med.Chem., 23, 2015
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2V60
 | | Structure of human MAO B in complex with the selective inhibitor 7-(3- chlorobenzyloxy)-4-carboxaldehyde-coumarin | | Descriptor: | 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE, AMINE OXIDASE (FLAVIN-CONTAINING) B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Wang, J, Pisani, L, Caccia, C, Carotti, A, Salvati, P, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2007-07-12 | | Release date: | 2007-10-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of Human Monoamine Oxidase B Complexes with Selective Noncovalent Inhibitors: Safinamide and Coumarin Analogs.
J.Med.Chem., 50, 2007
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2V61
 | | Structure of human MAO B in complex with the selective inhibitor 7-(3- chlorobenzyloxy)-4-(methylamino)methyl-coumarin | | Descriptor: | 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE, AMINE OXIDASE (FLAVIN-CONTAINING) B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Wang, J, Pisani, L, Caccia, C, Carotti, A, Salvati, P, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2007-07-13 | | Release date: | 2007-10-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of Human Monoamine Oxidase B Complexes with Selective Noncovalent Inhibitors: Safinamide and Coumarin Analogs.
J.Med.Chem., 50, 2007
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4ZX8
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4YD0
 | | Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor | | Descriptor: | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-02-20 | | Release date: | 2015-04-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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5A70
 | | Structure of the LecB lectin from Pseudomonas aeruginosa strain PA14 in complex with lewis x tetrasaccharide | | Descriptor: | CALCIUM ION, LECB, SULFATE ION, ... | | Authors: | Sommer, R, Wagner, S, Varrot, A, Khaledi, A, Haussler, S, Imberty, A, Titz, A. | | Deposit date: | 2015-07-02 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Induction of rare conformation of oligosaccharide by binding to calcium-dependent bacterial lectin: X-ray crystallography and modelling study.
Eur.J.Med.Chem., 177, 2019
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2NT7
 | | Crystal structure of PTP1B-inhibitor complex | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 1, {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID | | Authors: | Xu, W, Follows, B. | | Deposit date: | 2006-11-07 | | Release date: | 2007-04-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Probing acid replacements of thiophene PTP1B inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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4ZYQ
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4KP6
 | | Crystal structure of human phosphodiesterase 4B (PDE4B) in complex with a [1,3,5]triazine derivative | | Descriptor: | 1,2-ETHANEDIOL, 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile, MAGNESIUM ION, ... | | Authors: | Gewald, R, Grunwald, C, Egerland, U. | | Deposit date: | 2013-05-13 | | Release date: | 2013-07-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of triazines as potent, selective and orally active PDE4 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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3D3P
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4YO9
 | | HKU4 3CLpro unbound structure | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3C-like proteinase, ACETATE ION, ... | | Authors: | St John, S.E, Mesecar, A. | | Deposit date: | 2015-03-11 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Bioorg.Med.Chem., 23, 2015
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4YOJ
 | | HKU4 3CLpro bound to non-covalent inhibitor 2A | | Descriptor: | 3C-like proteinase, ACETATE ION, FORMIC ACID, ... | | Authors: | St John, S.E, Mesecar, A. | | Deposit date: | 2015-03-11 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Bioorg.Med.Chem., 23, 2015
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5J1W
 | | Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW31 (compound 14) | | Descriptor: | Dual specificity protein kinase CLK1, GLYCEROL, PHOSPHATE ION, ... | | 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: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.42 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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