6MAQ
| F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside 2'-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-nitro-[1,1'-biphenyl]-3-carboxylic acid | Descriptor: | 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid, Fimbrial adhesin FmlD, GLYCEROL | Authors: | Klein, R.D, Hultgren, S.J. | Deposit date: | 2018-08-28 | Release date: | 2019-09-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Biphenyl Gal and GalNAc FmlH Lectin Antagonists of Uropathogenic E. coli (UPEC): Optimization through Iterative Rational Drug Design. J.Med.Chem., 62, 2019
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3V8W
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6D19
| Crystal structure of KPC-2 complexed with compound 9 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
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6D17
| Crystal structure of KPC-2 complexed with compound 3 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
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6D18
| Crystal structure of KPC-2 complexed with compound 6 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
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4UFF
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide | Descriptor: | (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-03-16 | Release date: | 2016-01-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
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4UFD
| Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-03-16 | Release date: | 2016-01-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.429 Å) | Cite: | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
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4UFG
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-03-17 | Release date: | 2016-01-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
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4UFE
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide | Descriptor: | (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2015-03-16 | Release date: | 2016-01-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.593 Å) | Cite: | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
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4LPH
| Crystal structure of human FPPS in complex with CL03093 | Descriptor: | ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid, Farnesyl pyrophosphate synthase, PHOSPHATE ION | Authors: | Park, J, Leung, C.Y, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2013-07-16 | Release date: | 2014-06-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Multistage screening reveals chameleon ligands of the human farnesyl pyrophosphate synthase: implications to drug discovery for neurodegenerative diseases. J.Med.Chem., 57, 2014
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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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4LPG
| Crystal structure of human FPPS in complex with CL01131 | Descriptor: | ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid), Farnesyl pyrophosphate synthase, PHOSPHATE ION | Authors: | Park, J, Leung, C.Y, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2013-07-16 | Release date: | 2014-06-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Multistage screening reveals chameleon ligands of the human farnesyl pyrophosphate synthase: implications to drug discovery for neurodegenerative diseases. J.Med.Chem., 57, 2014
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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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3MVJ
| Human cyclic AMP-dependent protein kinase PKA inhibitor complex | Descriptor: | (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Pandit, J, Vajdos, F. | Deposit date: | 2010-05-04 | Release date: | 2010-06-02 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Design of selective, ATP-competitive inhibitors of Akt. J.Med.Chem., 53, 2010
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5J1E
| Crystal Structure of a Hydroxypyridone Carboxylic Acid Active-Site RNase H Inhibitor in Complex with HIV Reverse Transcriptase | Descriptor: | 5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid, HIV-1 REVERSE TRANSCRIPTASE P51 DOMAIN, HIV-1 REVERSE TRANSCRIPTASE P66 DOMAIN, ... | Authors: | Kirby, K.A, Sarafianos, S.G. | Deposit date: | 2016-03-29 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Design, Synthesis, and Biological Evaluations of Hydroxypyridonecarboxylic Acids as Inhibitors of HIV Reverse Transcriptase Associated RNase H. J.Med.Chem., 59, 2016
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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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5L72
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6HP0
| Complex of Neuraminidase from H1N1 Influenza Virus in Complex with Oseltamivir Triazol Derivative | Descriptor: | (3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Pachl, P, Pokorna, J. | Deposit date: | 2018-09-19 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Investigation of flexibility of neuraminidase 150-loop using tamiflu derivatives in influenza A viruses H1N1 and H5N1. Bioorg.Med.Chem., 27, 2019
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5J4Y
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2VLE
| The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase | Descriptor: | ALDEHYDE DEHYDROGENASE, MITOCHONDRIAL, DAIDZIN | Authors: | Lowe, E.D, Gao, G.Y, Johnson, L.N, Keung, W.M. | Deposit date: | 2008-01-13 | Release date: | 2008-08-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of Daidzin, a Naturally Occurring Anti-Alcohol-Addiction Agent, in Complex with Human Mitochondrial Aldehyde Dehydrogenase. J.Med.Chem., 51, 2008
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4O1G
| MTB adenosine kinase in complex with gamma-Thio-ATP | Descriptor: | Adenosine kinase, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SODIUM ION | Authors: | Dostal, J, Brynda, J, Hocek, M, Pichova, I. | Deposit date: | 2013-12-15 | Release date: | 2014-11-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
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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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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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5J40
| The X-ray structure of JCV Helicase | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Large T antigen, SULFATE ION, ... | Authors: | Ter Haar, E. | Deposit date: | 2016-03-31 | Release date: | 2016-07-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors. J.Med.Chem., 59, 2016
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5AVI
| Crystal structure of LXRalpha in complex with tert-butyl benzoate analog, compound 4 | Descriptor: | Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate | Authors: | Matsui, Y, Hanzawa, H, Tamaki, K. | Deposit date: | 2015-06-16 | Release date: | 2015-08-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists Bioorg.Med.Chem.Lett., 25, 2015
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