2E2V
| Substrate Schiff-base analogue of copper amine oxidase from Arthrobacter globiformis formed with benzylhydrazine | Descriptor: | COPPER (II) ION, Phenylethylamine oxidase | Authors: | Murakawa, T, Okajima, T, Taki, M, Yamamoto, Y, Kuroda, S, Hayashi, H, Tanizawa, K. | Deposit date: | 2006-11-17 | Release date: | 2007-11-20 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Catalytic Regulation Conducted by the Substrate Schiff Base and Conserved Aspartic Acid Residue in Bacterial Copper Amine Oxidase Reaction To be Published
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2E2T
| Substrate Schiff-base analogue of copper amine oxidase from Arthrobacter globiformis formed with phenylhydrazine | Descriptor: | COPPER (II) ION, Phenylethylamine oxidase | Authors: | Murakawa, T, Okajima, T, Taki, M, Yamamoto, Y, Kuroda, S, Hayashi, H, Tanizawa, K. | Deposit date: | 2006-11-17 | Release date: | 2007-11-20 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Catalytic Regulation Conducted by the Substrate Schiff Base and Conserved Aspartic Acid Residue in Bacterial Copper Amine Oxidase Reaction To be Published
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2E2U
| Substrate Schiff-base analogue of copper amine oxidase from Arthrobacter globiformis formed with 4-hydroxybenzylhydrazine | Descriptor: | COPPER (II) ION, Phenylethylamine oxidase | Authors: | Murakawa, T, Okajima, T, Taki, M, Yamamoto, Y, Hayashi, H, Tanizawa, K. | Deposit date: | 2006-11-17 | Release date: | 2007-11-20 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Catalytic Regulation Conducted by the Substrate Schiff Base and Conserved Aspartic Acid Residue in Bacterial Copper Amine Oxidase Reaction To be Published
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2D1W
| Substrate Schiff-Base intermediate with tyramine in copper amine oxidase from Arthrobacter globiformis | Descriptor: | COPPER (II) ION, Phenylethylamine oxidase | Authors: | Murakawa, T, Okajima, T, Kuroda, S, Nakamoto, T, Taki, M, Yamamoto, Y, Hayashi, H, Tanizawa, K. | Deposit date: | 2005-09-01 | Release date: | 2006-05-02 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Quantum mechanical hydrogen tunneling in bacterial copper amine oxidase reaction Biochem.Biophys.Res.Commun., 342, 2006
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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 | 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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7QRO
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1AY8
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1AY4
| AROMATIC AMINO ACID AMINOTRANSFERASE WITHOUT SUBSTRATE | Descriptor: | AROMATIC AMINO ACID AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE | Authors: | Okamoto, A, Hirotsu, K, Kagamiyama, H. | Deposit date: | 1997-11-14 | Release date: | 1998-10-14 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structures of Paracoccus denitrificans aromatic amino acid aminotransferase: a substrate recognition site constructed by rearrangement of hydrogen bond network. J.Mol.Biol., 280, 1998
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1AY5
| AROMATIC AMINO ACID AMINOTRANSFERASE COMPLEX WITH MALEATE | Descriptor: | AROMATIC AMINO ACID AMINOTRANSFERASE, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Okamoto, A, Hirotsu, K, Kagamiyama, H. | Deposit date: | 1997-11-14 | Release date: | 1998-10-14 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of Paracoccus denitrificans aromatic amino acid aminotransferase: a substrate recognition site constructed by rearrangement of hydrogen bond network. J.Mol.Biol., 280, 1998
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5XDF
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5ULT
| HIV-1 wild Type protease with GRL-100-13A (a Crown-like Oxotricyclic Core as the P2-Ligand with the sulfonamide isostere as the P2' group) | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2017-01-25 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Design and Development of Highly Potent HIV-1 Protease Inhibitors with a Crown-Like Oxotricyclic Core as the P2-Ligand To Combat Multidrug-Resistant HIV Variants. J. Med. Chem., 60, 2017
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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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5JG1
| HIV-1 wild Type protease with GRL-031-14A (a Adamantane P1-Ligand with tetrahydropyrano-tetrahydrofuran in P2 and isobutylamine in P1') | Descriptor: | (3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, GLYCEROL, ... | 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 (1.16 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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6E7J
| HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand | Descriptor: | (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-07-26 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies. J. Med. Chem., 61, 2018
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6E9A
| HIV-1 WILD TYPE PROTEASE WITH GRL-034-17A, (3aS, 5R, 6aR)-2-OXOHEXAHYD CYCLOPENTA[D]-5-OXAZOLYL URETHANE WITH A BICYCLIC OXAZOLIDINONE SCAFF AS THE P2 LIGAND | Descriptor: | (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-07-31 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies. J. Med. Chem., 61, 2018
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1G4X
| ASPARTATE AMINOTRANSFERASE ACTIVE SITE MUTANT N194A/R292L | Descriptor: | ASPARTATE AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE | Authors: | Mizuguchi, H. | Deposit date: | 2000-10-29 | Release date: | 2000-11-22 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Strain is more important than electrostatic interaction in controlling the pKa of the catalytic group in aspartate aminotransferase. Biochemistry, 40, 2001
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6DUY
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6DUW
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6DV1
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5BRY
| HIV-1 wild Type protease with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2015-06-01 | Release date: | 2015-09-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies. J.Med.Chem., 58, 2015
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5BS4
| HIV-1 wild Type protease with GRL-047-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, 4-amino sulfonamide derivative) | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2015-06-01 | Release date: | 2015-09-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies. J.Med.Chem., 58, 2015
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5HXI
| 2-Methyl-3-hydroxypyridine-5-carboxylic acid oxygenase, 5HN bound | Descriptor: | 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase, 5-hydroxypyridine-3-carboxylic acid, BETA-MERCAPTOETHANOL, ... | Authors: | Kobayashi, J, Mikami, B. | Deposit date: | 2016-01-30 | Release date: | 2016-10-12 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Role of the Tyr270 residue in 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase from Mesorhizobium loti J. Biosci. Bioeng., 123, 2017
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5JFP
| HIV-1 wild Type protease with GRL-097-13A (a Adamantane P1-Ligand with bis-THF in P2 and isobutylamine in P1') | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-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 (1.49 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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1KA9
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7JKV
| Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420 | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, PENTAETHYLENE GLYCOL | Authors: | Bulut, H, Hattori, S.I, Das, D, Murayama, K, Mitsuya, H. | Deposit date: | 2020-07-29 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | A small molecule compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 12, 2021
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