6R6A
 
 | | Major aspartyl peptidase 1 from C. neoformans | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Endopeptidase, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-26 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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5L4Q
 | | Crystal Structure of Adaptor Protein 2 Associated Kinase 1 (AAK1) in Complex with LKB1 (AAK1 Dual Inhibitor) | | Descriptor: | 1,2-ETHANEDIOL, AP2-associated protein kinase 1, ~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide | | Authors: | Sorrell, F.J, Williams, E, Fox, N, Abdul Azeez, K.R, Gileadi, O, von Delft, F, Edwards, A.M, Bountra, C, Elkins, J.M, Knapp, S. | | Deposit date: | 2016-05-26 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Synthesis and Structure-Activity Relationships of 3,5-Disubstituted-pyrrolo[2,3- b]pyridines as Inhibitors of Adaptor-Associated Kinase 1 with Antiviral Activity.
J.Med.Chem., 2019
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1W1Y
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(L-Tyr-L-Pro) at 1.85 A resolution | | Descriptor: | CHITINASE B, CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F. | | Deposit date: | 2004-06-24 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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1W1T
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(His-L-Pro) at 1.9 A resolution | | Descriptor: | CHITINASE B, CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, van Aalten, D.M.F. | | Deposit date: | 2004-06-24 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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1W1P
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(Gly-L-Pro) at 2.1 A resolution | | Descriptor: | CHITINASE B, CYCLO-(GLYCINE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F. | | Deposit date: | 2004-06-23 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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1W1V
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(L-Arg-L-Pro) at 1.85 A resolution | | Descriptor: | CHITINASE B, CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F. | | Deposit date: | 2004-06-24 | | Release date: | 2005-01-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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6HB5
 | | Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-cytidine | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Tyrosine--tRNA ligase, ... | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-08-09 | | Release date: | 2019-04-17 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.
Eur.J.Med.Chem., 173, 2019
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6TOL
 | | Crystal structure of human BCL6 BTB domain in complex with compound 25a | | Descriptor: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, B-cell lymphoma 6 protein, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2019-12-11 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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6TOJ
 | | Crystal structure of human BCL6 BTB domain in complex with compound 17a | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2019-12-11 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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6I5Y
 | | Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-adenosine | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE, Tyrosine--tRNA ligase | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-11-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.
Eur.J.Med.Chem., 173, 2019
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4YHT
 | | bRaf complexed with an inhibitor | | Descriptor: | 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide, GLYCEROL, Serine/threonine-protein kinase B-raf | | Authors: | Shewchuk, L.M, Lawhorn, B.G. | | Deposit date: | 2015-02-27 | | Release date: | 2016-03-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | GSK114: A selective inhibitor for elucidating the biological role of TNNI3K.
Bioorg.Med.Chem.Lett., 26, 2016
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5F9E
 | | Structure of Protein Kinase C theta with compound 10: 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one | | Descriptor: | 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one, Protein kinase C theta type | | Authors: | Klein, M. | | Deposit date: | 2015-12-09 | | Release date: | 2016-05-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and optimization of 1,7-disubstituted-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-ones as potent and selective PKC theta inhibitors.
Bioorg.Med.Chem., 24, 2016
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6SPT
 | | High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity | | Descriptor: | 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Napolitano, V, Dawidowski, M, Kalel, V.C, Fino, R, Emmanouilidis, L, Lenhart, D, Ostertag, M, Kaiser, M, Kolonko, M, Schilebs, W, Maser, P, Tetko, I, Hadian, K, Plettenburg, O, Erdmann, R, Sattler, M, Popowicz, G.M, Dubin, G. | | Deposit date: | 2019-09-02 | | Release date: | 2020-01-01 | | Last modified: | 2020-02-05 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity.
J.Med.Chem., 63, 2020
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5CNJ
 | | mGlur2 with glutamate analog | | Descriptor: | (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 2 | | Authors: | Monn, J.A, Clawson, D.K. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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6HB6
 | | Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-uridine | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Tyrosine--tRNA ligase, ... | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-08-09 | | Release date: | 2019-04-17 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.
Eur.J.Med.Chem., 173, 2019
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4LOY
 | | Crystal Structure Analysis of thrombin in complex with compound D57, 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2- oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1- yl)-3-oxopropyl]amide (SAR107375) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide, Hirudin variant-2, ... | | Authors: | Stehlin-Gaon, C, Bocskei, Z. | | Deposit date: | 2013-07-14 | | Release date: | 2014-06-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]amide (SAR107375), a selective and potent orally active dual thrombin and factor Xa inhibitor.
J.Med.Chem., 56, 2013
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4CME
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | | Descriptor: | N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE 1 | | Authors: | Barrack, K.L, Hunter, W.N. | | Deposit date: | 2014-01-16 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
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4BF6
 | | Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-(3-Cyanophenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide | | Descriptor: | 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide, CARBONIC ANHYDRASE 2, GLYCEROL, ... | | Authors: | Tars, K, Leitans, J, Zalubovskis, R. | | Deposit date: | 2013-03-15 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | 5-Substituted-(1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamides Strongly Inhibit Human Carbonic Anhydrases I, II, Ix and Xii: Solution and X-Ray Crystallographic Studies.
Bioorg.Med.Chem., 21, 2013
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3O87
 | | Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor | | Descriptor: | 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K. | | Deposit date: | 2010-08-02 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
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4BF1
 | | Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide | | Descriptor: | 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide, CARBONIC ANHYDRASE 2, SODIUM ION, ... | | Authors: | Tars, K, Leitans, J, Zalubovskis, R. | | Deposit date: | 2013-03-13 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | 5-Substituted-(1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamides Strongly Inhibit Human Carbonic Anhydrases I, II, Ix and Xii: Solution and X-Ray Crystallographic Studies.
Bioorg.Med.Chem., 21, 2013
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3O86
 | | Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor | | Descriptor: | Beta-lactamase, PHOSPHATE ION, {[(benzylsulfonyl)amino]methyl}boronic acid | | Authors: | Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K. | | Deposit date: | 2010-08-02 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
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4LXB
 | | Crystal Structure Analysis of thrombin in complex with compound D58 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide, Hirudin variant-1, ... | | Authors: | Stehlin-Gaon, C, Bocskei, Z. | | Deposit date: | 2013-07-29 | | Release date: | 2014-06-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]amide (SAR107375), a selective and potent orally active dual thrombin and factor Xa inhibitor.
J.Med.Chem., 56, 2013
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5CNI
 | | mGlu2 with Glutamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLUTAMIC ACID, ... | | Authors: | Clawson, D.K, Atwell, S, Monn, J.A. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2023-02-15 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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4LQG
 | | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a phosphoramidate inhibitor CTT1056 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Barinka, C, Skultetyova, L. | | Deposit date: | 2013-07-18 | | Release date: | 2014-12-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure-Activity Relationship of (18)F-Labeled Phosphoramidate Peptidomimetic Prostate-Specific Membrane Antigen (PSMA)-Targeted Inhibitor Analogues for PET Imaging of Prostate Cancer.
J.Med.Chem., 59, 2016
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3O88
 | | Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor | | Descriptor: | 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K. | | Deposit date: | 2010-08-02 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
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