7K4K
| Human Arginase 1 in complex with compound 52. | Descriptor: | 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-09-15 | Release date: | 2021-12-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
6WTJ
| Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2020-05-02 | Release date: | 2020-05-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 11, 2020
|
|
6WTK
| Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication | Descriptor: | 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2020-05-03 | Release date: | 2020-05-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 11, 2020
|
|
6WTM
| |
6V7F
| Human Arginase1 Complexed with Bicyclic Inhibitor Compound 13 | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-) | Authors: | Palte, R.L, Lesburg, C.A. | Deposit date: | 2019-12-08 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett., 11, 2020
|
|
6V7D
| Human Arginase1 Complexed with Bicyclic Inhibitor Compound 10 | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-) | Authors: | Palte, R.L, Lesburg, C.A. | Deposit date: | 2019-12-08 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett., 11, 2020
|
|
6V7E
| Human Arginase1 Complexed with Bicyclic Inhibitor Compound 12 | Descriptor: | 3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2019-12-08 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett., 11, 2020
|
|
6V7C
| Human Arginase1 Complexed with Bicyclic Inhibitor Compound 3 | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-) | Authors: | Palte, R.L. | Deposit date: | 2019-12-08 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett., 11, 2020
|
|
8T7N
| Crystal structure of the R132H mutant of IDH1 bound to compound 1 | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Lu, J, Abeywickrema, P, Heo, M.R, Parthasarathy, G, McCoy, M, Soisson, S.M. | Deposit date: | 2023-06-20 | Release date: | 2024-08-28 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Mechanistic and Biostructural Studies of Mutant IDH1 To Be Published
|
|
8T7O
| Crystal structure of the R132H mutant of IDH1 bound to AG-120 | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ivosidenib | Authors: | Lu, J, Abeywickrema, P, Heo, M.R, Parthasarathy, G, McCoy, M, Soisson, S.M. | Deposit date: | 2023-06-20 | Release date: | 2024-08-28 | Method: | X-RAY DIFFRACTION (2.053 Å) | Cite: | Mechanistic and Biostructural Studies of Mutant IDH1 To Be Published
|
|
8T7D
| Crystal structure of wild type IDH1 bound to compound 1 | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide | Authors: | Lu, J, Abeywickrema, P, Heo, M.R, Parthasarathy, G, McCoy, M, Soisson, S.M. | Deposit date: | 2023-06-20 | Release date: | 2024-08-28 | Method: | X-RAY DIFFRACTION (3.444 Å) | Cite: | Mechanistic and Biostructural Studies of Mutant IDH1 To Be Published
|
|
7NEI
| |
8E5N
| Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10 | Descriptor: | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L, Gathiaka, S. | Deposit date: | 2022-08-22 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.538 Å) | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett., 84, 2023
|
|
8E5M
| Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6 | Descriptor: | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L, Gathiaka, S. | Deposit date: | 2022-08-22 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett., 84, 2023
|
|
7KLM
| Human Arginase1 Complexed with Inhibitor Compound 24a | Descriptor: | 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-10-30 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology. Acs Med.Chem.Lett., 12, 2021
|
|
7KLL
| Human Arginase1 Complexed with Inhibitor Compound 18 | Descriptor: | 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-10-30 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology. Acs Med.Chem.Lett., 12, 2021
|
|
7KLK
| Human Arginase1 Complexed with Inhibitor Compound 3a | Descriptor: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, ... | Authors: | Palte, R.L. | Deposit date: | 2020-10-30 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology. Acs Med.Chem.Lett., 12, 2021
|
|
7LCQ
| N-terminal finger stabilizes feline drug GC376 in coronavirus 3CL protease | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | N-Terminal Finger Stabilizes the S1 Pocket for the Reversible Feline Drug GC376 in the SARS-CoV-2 M pro Dimer. J.Mol.Biol., 433, 2021
|
|
7LCP
| N-terminal finger stabilizes feline drug GC376 in coronavirus 3CL protease | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CALCIUM ION, ... | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | N-Terminal Finger Stabilizes the S1 Pocket for the Reversible Feline Drug GC376 in the SARS-CoV-2 M pro Dimer. J.Mol.Biol., 433, 2021
|
|
7MBI
| Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor | Descriptor: | 2,4,6-trimethylpyridine-3-carboxylic acid, 3C-like proteinase, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | Authors: | Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-03-31 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Peptidomimetic alpha-Acyloxymethylketone Warheads with Six-Membered Lactam P1 Glutamine Mimic: SARS-CoV-2 3CL Protease Inhibition, Coronavirus Antiviral Activity, and in Vitro Biological Stability. J.Med.Chem., 65, 2022
|
|
7LCO
| Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate, 3C-like proteinase | Authors: | Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
|
|
7LCS
| Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
|
|
7LCT
| Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
|
|
7LDL
| Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-13 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
|
|
7LCR
| Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
|
|