6JUT
 
 | | Crystal structure of ZAK in complex with compound 6k | | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide | | Authors: | Kong, L.L, Yun, C.H. | | Deposit date: | 2019-04-15 | | Release date: | 2019-07-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-alpha Motif Kinase (ZAK) Inhibitors.
J.Med.Chem., 63, 2020
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8SC9
 | | Structure of PPARG in complex with MTX-531 | | Descriptor: | N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide, Peroxisome proliferator-activated receptor gamma, SULFATE ION, ... | | Authors: | Whitehead, C.E, Leopold, J. | | Deposit date: | 2023-04-05 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | Structure of PPARG in complex with MTX-531
To Be Published
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8EFJ
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8EHK
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8EHM
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8QNI
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8QNG
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8QNH
 | | Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (WO2020264398 Ex23) | | Descriptor: | 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-09-26 | | Release date: | 2023-11-22 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity.
Acs Med.Chem.Lett., 14, 2023
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8DFN
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H164N Mutant | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Butler, S.G, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-22 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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8D4K
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant in Complex with Inhibitor GC376 | | 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 nsp5 | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8D4M
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A Mutant in Complex with Inhibitor GC376 | | 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 nsp5 | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8DFE
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-22 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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8D4J
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant | | Descriptor: | 3C-like proteinase nsp5, GLYCEROL | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8DD9
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant in Complex with Inhibitor GC376 | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-17 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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8D4N
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166Q Mutant | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8F5F
 | | 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
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8F5S
 | | 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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8F5K
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8F5L
 | | Azurin from Pseudomonas aeruginosa, Y72F/Y108F/F110L mutant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Azurin, COPPER (II) ION | | Authors: | Zeug, M, Offenbacher, A.R, Choe, J. | | Deposit date: | 2022-11-14 | | Release date: | 2023-01-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Electrochemical and Structural Study of the Buried Tryptophan in Azurin: Effects of Hydration and Polarity on the Redox Potential of W48.
J.Phys.Chem.B, 127, 2023
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8EHL
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8EHJ
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8Q68
 | | Crystal structure of TEAD1-YBD in complex with irreversible compound SWTX-143 | | Descriptor: | Transcriptional enhancer factor TEF-1, ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide | | Authors: | Ciesielski, F, Spieser, S.A.H, Marchand, A, Gwaltney, S.L. | | Deposit date: | 2023-08-11 | | Release date: | 2023-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A Novel Irreversible TEAD Inhibitor, SWTX-143, Blocks Hippo Pathway Transcriptional Output and Causes Tumor Regression in Preclinical Mesothelioma Models.
Mol.Cancer Ther., 23, 2024
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8PXM
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | | Descriptor: | (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Chung, C.W. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.378 Å) | | Cite: | Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8Q1Q
 | | mouse Keap1 in complex with stapled peptide | | Descriptor: | Kelch-like ECH-associated protein 1, SULFATE ION, Stapled peptide, ... | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2023-08-01 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.378 Å) | | Cite: | A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.
Chem Sci, 14, 2023
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8Q1R
 | | mouse Keap1 in complex with stapled peptide | | Descriptor: | Kelch-like ECH-associated protein 1, SODIUM ION, SULFATE ION, ... | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2023-08-01 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.
Chem Sci, 14, 2023
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