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3UE8
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BU of 3ue8 by Molmil
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
7RFS
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BU of 7rfs by Molmil
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
7RFU
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BU of 7rfu by Molmil
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
7RFR
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BU of 7rfr by Molmil
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
7RFW
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BU of 7rfw by Molmil
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
8EGU
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BU of 8egu by Molmil
Branched chain ketoacid dehydrogenase kinase complexes
Descriptor: (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid, ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, ...
Authors:Liu, S.
Deposit date:2022-09-13
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.923 Å)
Cite:Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8EGF
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BU of 8egf by Molmil
Branched chain ketoacid dehydrogenase kinase in complex with inhibitor
Descriptor: (5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole, ADENOSINE-5'-DIPHOSPHATE, POTASSIUM ION, ...
Authors:Liu, S.
Deposit date:2022-09-12
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8EGD
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BU of 8egd by Molmil
Branched chain ketoacid dehydrogenase kinase in complex with inhibitor
Descriptor: 5-(4-methoxyphenyl)-1H-tetrazole, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Liu, S.
Deposit date:2022-09-12
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.047 Å)
Cite:Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8EGQ
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BU of 8egq by Molmil
Branched chain ketoacid dehydrogenase kinase complexes
Descriptor: (2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine, ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, ...
Authors:Liu, S.
Deposit date:2022-09-13
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.955 Å)
Cite:Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8F5J
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BU of 8f5j by Molmil
human branched chain ketoacid dehydrogenase kinase in complex with inhibitors
Descriptor: 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Liu, S, Roth Flach, R, Bollinger, E, Filipski, K.
Deposit date:2022-11-14
Release date:2023-07-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.545 Å)
Cite:Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
8F5F
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BU of 8f5f by Molmil
human branched chain ketoacid dehydrogenase kinase in complex with inhibitors
Descriptor: (2P)-2-[(4P)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Liu, S, Roth Flach, R, Bollinger, E, Filipski, K.
Deposit date:2022-11-14
Release date:2023-07-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.149 Å)
Cite:Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
8F5S
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BU of 8f5s by Molmil
human branched chain ketoacid dehydrogenase kinase in complex with inhibitors
Descriptor: (2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Liu, S, Roth Flach, R, Bollinger, E, Filipski, K.
Deposit date:2022-11-15
Release date:2023-07-05
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.793 Å)
Cite:Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023

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