4J70
 
 | | Yeast 20S proteasome in complex with the belactosin derivative 3e | | Descriptor: | Proteasome component C1, Proteasome component C11, Proteasome component C5, ... | | Authors: | Kawamura, S, Unno, Y, List, A, Tanaka, M, Sasaki, T, Arisawa, M, Asai, A, Groll, M, Shuto, S. | | Deposit date: | 2013-02-12 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Potent Proteasome Inhibitors Derived from the Unnatural cis-Cyclopropane Isomer of Belactosin A: Synthesis, Biological Activity, and Mode of Action.
J.Med.Chem., 56, 2013
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6MAP
 | | F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside 5-nitro-2'-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-carboxylic acid | | Descriptor: | 2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid, Fimbrial adhesin FmlD, GLYCEROL, ... | | Authors: | Klein, R.D, Hultgren, S.J. | | Deposit date: | 2018-08-28 | | Release date: | 2019-09-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Biphenyl Gal and GalNAc FmlH Lectin Antagonists of Uropathogenic E. coli (UPEC): Optimization through Iterative Rational Drug Design.
J.Med.Chem., 62, 2019
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6JZ4
 | | b-glucuronidase from Ruminococcus gnavus in complex with D-glucaro-d-lactam | | Descriptor: | (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, Beta-glucuronidase | | Authors: | Dashnyam, P, Lin, H.Y. | | Deposit date: | 2019-04-30 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.712 Å) | | Cite: | Substituent Position of Iminocyclitols Determines the Potency and Selectivity for Gut Microbial Xenobiotic-Reactivating Enzymes.
J.Med.Chem., 63, 2020
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6JZ1
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6BXY
 | | Menin in complex with MI-1481 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Borkin, D, Klossowski, S, Pollock, J, Linhares, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2017-12-19 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction.
J.Med.Chem., 61, 2018
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7JQD
 | | Crystal Structure of PAC1r in complex with peptide antagonist | | Descriptor: | Peptide-43, Pituitary adenylate cyclase-activating polypeptide type I receptor | | Authors: | Piper, D.E, Hu, E, Fang-Tsao, H. | | Deposit date: | 2020-08-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model.
J.Med.Chem., 64, 2021
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7KCO
 | | ROR gamma in complex with SCR2 and compound 3 | | Descriptor: | 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | | Authors: | Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K. | | Deposit date: | 2020-10-06 | | Release date: | 2021-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t).
J.Med.Chem., 64, 2021
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7JXY
 | | Structure of TTBK1 kinase domain in complex with Compound 18 | | Descriptor: | (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol, Tau-tubulin kinase 1 | | Authors: | Chodaprambil, J.V. | | Deposit date: | 2020-08-28 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021
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7JXX
 | | Structure of TTBK1 kinase domain in complex with Compound 3 | | Descriptor: | 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, SODIUM ION, Tau-tubulin kinase 1 | | Authors: | Chodaprambil, J.V. | | Deposit date: | 2020-08-28 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021
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3BGZ
 | | Human Pim-1 kinase in complex with diphenyl indole inhibitor VX3 | | Descriptor: | 2,3-diphenyl-1H-indole-7-carboxylic acid, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Jacobs, M.D. | | Deposit date: | 2007-11-27 | | Release date: | 2007-12-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Docking study yields four novel inhibitors of the protooncogene pim-1 kinase.
J.Med.Chem., 51, 2008
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7JJG
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6JZ2
 | | b-glucuronidase from Ruminococcus gnavus in complex with uronic isofagomine at 1.3 Angstroms resolution | | Descriptor: | (3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | | Authors: | Dashnyam, P, Lin, H.Y. | | Deposit date: | 2019-04-30 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Substituent Position of Iminocyclitols Determines the Potency and Selectivity for Gut Microbial Xenobiotic-Reactivating Enzymes.
J.Med.Chem., 63, 2020
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7JLR
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7JLI
 | | Crystal structure of Bacillus subtilis UppS | | Descriptor: | DI(HYDROXYETHYL)ETHER, Isoprenyl transferase | | Authors: | Workman, S.D, Strynadka, N.C.J. | | Deposit date: | 2020-07-29 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Insights into the Inhibition of Undecaprenyl Pyrophosphate Synthase from Gram-Positive Bacteria.
J.Med.Chem., 64, 2021
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7JLM
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7JLJ
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7JSP
 | | Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ATR kinase inhibitor AZD6738 | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine, SULFATE ION, ... | | Authors: | Karim, M.R, Schonbrunn, E. | | Deposit date: | 2020-08-15 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
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7K0D
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7K0U
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7K03
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7K1P
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7K27
 | | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ATR inhibitor AZ20 | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole, DIMETHYL SULFOXIDE, ... | | Authors: | Karim, M.R, Schonbrunn, E. | | Deposit date: | 2020-09-08 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
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7K3O
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7K6F
 | | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 in complex with MES (2-(N-morpholino)ethanesulfonic acid) | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | | Deposit date: | 2020-09-20 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
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7K42
 | | Crystal structure of the second bromodomain (BD2) of human TAF1 bound to dioxane | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, SULFATE ION, ... | | Authors: | Karim, M.R, Schonbrunn, E. | | Deposit date: | 2020-09-14 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
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