3CHR
| Crystal structure of leukotriene A4 hydrolase in complex with 4-amino-N-[4-(phenylmethoxy)phenyl]-butanamide | Descriptor: | 4-amino-N-[4-(benzyloxy)phenyl]butanamide, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | Deposit date: | 2008-03-10 | Release date: | 2008-04-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase. Bioorg.Med.Chem., 16, 2008
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3CHS
| Crystal structure of leukotriene A4 hydrolase in complex with (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid | Descriptor: | (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | Deposit date: | 2008-03-10 | Release date: | 2008-04-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase. Bioorg.Med.Chem., 16, 2008
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3CHO
| Crystal structure of leukotriene a4 hydrolase in complex with 2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide | Descriptor: | ACETATE ION, Leukotriene A-4 hydrolase, N-[4-(benzyloxy)phenyl]glycinamide, ... | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | Deposit date: | 2008-03-10 | Release date: | 2008-04-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase. Bioorg.Med.Chem., 16, 2008
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3CHP
| Crystal structure of leukotriene a4 hydrolase in complex with (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid | Descriptor: | (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid, ACETATE ION, IMIDAZOLE, ... | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | Deposit date: | 2008-03-10 | Release date: | 2008-04-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase. Bioorg.Med.Chem., 16, 2008
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3B3O
| Structure of neuronal nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE, ... | Authors: | Igarashi, J, Li, H, Poulos, T.L. | Deposit date: | 2007-10-22 | Release date: | 2008-11-04 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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7BV9
| The NMR structure of the BEN domain from human NAC1 | Descriptor: | Nucleus accumbens-associated protein 1 | Authors: | Nagata, T, Kobayashi, N, Nakayama, N, Obayashi, E, Urano, T. | Deposit date: | 2020-04-09 | Release date: | 2021-02-17 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Nucleus Accumbens-Associated Protein 1 Binds DNA Directly through the BEN Domain in a Sequence-Specific Manner. Biomedicines, 8, 2020
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2JDH
| Lectin PA-IIL of P.aeruginosa complexed with disaccharide derivative | Descriptor: | 2H-1,2,3-TRIAZOL-4-YLMETHANOL, CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, ... | Authors: | Marotte, K, Sabin, C, Preville, C, Pymbock, M, Deguise, I, Wimmerova, M, Mitchell, E.P, Imberty, A, Roy, R. | Deposit date: | 2007-01-09 | Release date: | 2007-07-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | X-Ray Structures and Thermodynamics of the Interaction of Pa-Iil from Pseudomonas Aeruginosa with Disaccharide Derivatives. Chemmedchem, 2, 2007
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2JDK
| Lectin PA-IIL of P.aeruginosa complexed with disaccharide derivative | Descriptor: | CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, METHYL 2H-1,2,3-TRIAZOLE-4-CARBOXYLATE, ... | Authors: | Marotte, K, Sabin, C, Preville, C, Pymbock, M, Deguise, I, Wimmerova, M, Mitchell, E.P, Imberty, A, Roy, R. | Deposit date: | 2007-01-10 | Release date: | 2007-07-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | X-Ray Structures and Thermodynamics of the Interaction of Pa-Iil from Pseudomonas Aeruginosa with Disaccharide Derivatives. Chemmedchem, 2, 2007
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6BU7
| Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD130 1-[2-(Piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole | Descriptor: | 1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Bryson, S, De Gasparo, R, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2017-12-08 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma. ChemMedChem, 13, 2018
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6BTL
| Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD117 1-[2-(Piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole | Descriptor: | 1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Bryson, S, De Gasparo, R, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2017-12-06 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.797 Å) | Cite: | Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma. ChemMedChem, 13, 2018
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5W8I
| Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 23 and Zinc | Descriptor: | 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, CITRIC ACID, DIMETHYL SULFOXIDE, ... | Authors: | Lukacs, C.M, Abendroth, J. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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5W8L
| Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 59 and NADH | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, ... | Authors: | Davies, D.R, Dranow, D.M. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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5W8H
| Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 11 | Descriptor: | 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Lukacs, C.M, Dranow, D.M. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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5OEW
| Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with glutamate and positive allosteric modulator BPAM538 | Descriptor: | 4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, GLUTAMIC ACID, ... | Authors: | Larsen, A.P, Frydenvang, K.A, Kastrup, J.S. | Deposit date: | 2017-07-10 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 7-Phenoxy-Substituted 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides as Positive Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Nanomolar Potency. J. Med. Chem., 61, 2018
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5OHI
| Crystal structure of autotaxin in complex with BI-2545 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15-PENTAOXAHEPTADECANE, CALCIUM ION, ... | Authors: | Hoerer, S. | Deposit date: | 2017-07-17 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Discovery of BI-2545: A Novel Autotaxin Inhibitor That Significantly Reduces LPA Levels in Vivo. ACS Med Chem Lett, 8, 2017
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5OLB
| crystal structure of autotaxin in complex with PF-8380 | Descriptor: | (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Hoerer, S, Lammens, A. | Deposit date: | 2017-07-27 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery of BI-2545: A Novel Autotaxin Inhibitor That Significantly Reduces LPA Levels in Vivo. ACS Med Chem Lett, 8, 2017
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5WBP
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5WBM
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5WBR
| Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ... | Authors: | Pandit, J. | Deposit date: | 2017-06-29 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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5WBQ
| Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, Ketohexokinase, ... | Authors: | Pandit, J. | Deposit date: | 2017-06-29 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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6W3H
| Brain delivery of therapeutic proteins using an Fc fragment blood-brain barrier transport vehicle in mice and monkeys | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ATV Fc, Transferrin receptor protein 1,Transferrin receptor protein 1 | Authors: | Srivastava, A, Kariolis, M, Wells, R. | Deposit date: | 2020-03-09 | Release date: | 2020-06-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.38 Å) | Cite: | Brain delivery of therapeutic proteins using an Fc fragment blood-brain barrier transport vehicle in mice and monkeys. Sci Transl Med, 12, 2020
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6P1L
| Crystal structure of EGFR in complex with EAI045 | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-05-20 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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6P1D
| Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-05-19 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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5O9A
| Crystal structure of the GluA2 ligand-binding domain (S1S2J-L504Y-N775S) in complex with glutamate and BPAM121 at 1.78 A resolution | Descriptor: | 1,2-ETHANEDIOL, 7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide, CHLORIDE ION, ... | Authors: | Laulumaa, S, Rovinskaja, K, Frydenvang, K.A, Kastrup, J.S. | Deposit date: | 2017-06-16 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | 7-Phenoxy-Substituted 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides as Positive Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Nanomolar Potency. J. Med. Chem., 61, 2018
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6CHM
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