3UE8
 
 | | Kynurenine Aminotransferase II Inhibitors | | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, CHLORIDE ION, Kynurenine/alpha-aminoadipate aminotransferase, ... | | Authors: | Dounay, A.B, Anderson, M, Bechle, B.M, Campbell, B.M, Claffey, M.M, Evdokimov, A, Edelweiss, E, Fonseca, K.R, Gan, X, Ghosh, S, Hayward, M.M, Horner, W, Kim, J.Y, McAllister, L.A, Pandit, J, Paradis, V, Parikh, V.D, Reese, M.R, Rong, S.B, Salafia, M.A, Schuyten, K, Strick, C.A, Tuttle, J.B, Valentine, J, Wang, H, Zawadzke, L.E, Verhoest, P.R. | | Deposit date: | 2011-10-28 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia.
ACS Med Chem Lett, 3, 2012
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4GE7
 | | Kynurenine Aminotransferase II Inhibitors | | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | Authors: | Pandit, J. | | Deposit date: | 2012-08-01 | | Release date: | 2012-11-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
ACS Med Chem Lett, 4, 2013
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4GE4
 | | Kynurenine Aminotransferase II Inhibitors | | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | Authors: | Pandit, J. | | Deposit date: | 2012-08-01 | | Release date: | 2012-11-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
ACS Med Chem Lett, 4, 2013
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4GE9
 | | Kynurenine Aminotransferase II Inhibitors | | Descriptor: | (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | Authors: | Pandit, J. | | Deposit date: | 2012-08-01 | | Release date: | 2012-11-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
ACS Med Chem Lett, 4, 2013
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4GEB
 | | Kynurenine Aminotransferase II Inhibitors | | Descriptor: | (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial, ... | | Authors: | Pandit, J. | | Deposit date: | 2012-08-01 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | PF-04859989 as a template for structure-based drug design: identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency.
Bioorg.Med.Chem.Lett., 23, 2013
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4GDY
 | | Kynurenine Aminotransferase II inhibitors | | Descriptor: | (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | Authors: | Pandit, J. | | Deposit date: | 2012-08-01 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Discovery of Hydroxamate Bioisosteres as KATII Inhibitors with Improved Oral Bioavailability and Pharmacokinetics
MEDCHEMCOMM, 2012
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7RFR
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Gajiwala, K.S, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.626 Å) | | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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7RFW
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-10 | | Last modified: | 2022-01-05 | | Method: | X-RAY DIFFRACTION (1.729 Å) | | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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8TB0
 | | Cryo-EM Structure of GPR61-G protein complex stabilized by scFv16 | | Descriptor: | GPR61 fused to dominant negative G alpha S/I N18 chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Lees, J.A, Dias, J.M, Han, S. | | Deposit date: | 2023-06-28 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | An inverse agonist of orphan receptor GPR61 acts by a G protein-competitive allosteric mechanism.
Nat Commun, 14, 2023
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8TB7
 | | Cryo-EM Structure of GPR61- | | Descriptor: | 6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-N-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-N-(2-methoxyethyl)pyridine-3-sulfonamide, Fab hinge-binding nanobody, Fab24 BAK5 heavy chain, ... | | Authors: | Lees, J.A, Dias, J.M, Han, S. | | Deposit date: | 2023-06-28 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | An inverse agonist of orphan receptor GPR61 acts by a G protein-competitive allosteric mechanism.
Nat Commun, 14, 2023
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7RFU
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-10 | | Last modified: | 2022-01-05 | | Method: | X-RAY DIFFRACTION (2.498 Å) | | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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7RFS
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-10 | | Last modified: | 2022-01-05 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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