4XRX
 
 | | Crystal structure of a metabolic reductase with (E)-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one | | Descriptor: | 5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, B, Wu, F, Jiang, H, Kogiso, M, Yao, Y, Zhou, C, Li, X, Song, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2015-12-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
J.Med.Chem., 58, 2015
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7LQ1
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 28 | | Descriptor: | CHLORIDE ION, N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2021-02-12 | | Release date: | 2022-02-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Discovery of a new series of PI3K-delta inhibitors from Virtual Screening.
Bioorg.Med.Chem.Lett., 42, 2021
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6RQ1
 | | CYP121 in complex with 2-methyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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6RQB
 | | CYP121 in complex with 3-bromo dicyclotyrosine | | Descriptor: | 3-bromo dicyclotyrosine, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.459 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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6RQ9
 | | CYP121 in complex with O-methyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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6RJQ
 | | Fragment AZ-006 binding at the TAZpS89/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide, TAZpS89 | | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C, Patel, J. | | Deposit date: | 2019-04-29 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.885 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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5JG1
 | | HIV-1 wild Type protease with GRL-031-14A (a Adamantane P1-Ligand with tetrahydropyrano-tetrahydrofuran in P2 and isobutylamine in P1') | | Descriptor: | (3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2016-04-19 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
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7M7V
 | | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6 | | Descriptor: | 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 | | Authors: | Aggarwal, A, Sacchettini, J.C. | | Deposit date: | 2021-03-29 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.
J.Med.Chem., 65, 2022
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6RQ6
 | | CYP121 in complex with 3-fluoro dicyclotyrosine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-fluoro dicyclotyrosine, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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1KTS
 | | Thrombin Inhibitor Complex | | Descriptor: | 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER, hirudin IIB, thrombin | | Authors: | Nar, H. | | Deposit date: | 2002-01-17 | | Release date: | 2002-02-06 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design of novel potent nonpeptide thrombin inhibitors.
J.Med.Chem., 45, 2002
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4RCE
 | | Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2 | | Descriptor: | (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, IODIDE ION | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-09-15 | | Release date: | 2014-12-24 | | Last modified: | 2015-01-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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7MRD
 | | Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-II-082 | | Descriptor: | Bromodomain testis-specific protein, N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-05-07 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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7MRC
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7L7L
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR01-129 | | Descriptor: | 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, 1,2-ETHANEDIOL, NS3/4A protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2020-12-29 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants.
J.Med.Chem., 64, 2021
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2WMS
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | SERINE/THREONINE-PROTEIN KINASE CHK1, [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMX
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMQ
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMU
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 6-MORPHOLIN-4-YL-9H-PURINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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6VEO
 | | ATAD2B bromodomain in complex with 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione (compound 38) | | Descriptor: | 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione, ATPase family AAA domain-containing protein 2B, SULFATE ION | | Authors: | Glass, K.C. | | Deposit date: | 2020-01-02 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Insights into the Recognition of Mono- and Diacetylated Histones by the ATAD2B Bromodomain.
J.Med.Chem., 63, 2020
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1KTT
 | | Thrombin inhibitor complex | | Descriptor: | 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE, hirudin IIB, thrombin | | Authors: | Nar, H. | | Deposit date: | 2002-01-17 | | Release date: | 2002-02-06 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design of novel potent nonpeptide thrombin inhibitors.
J.Med.Chem., 45, 2002
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7MRH
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7MRG
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7UOH
 | | PRMT5/MEP50 crystal structure with MTA and an achiral, class 1, non-atropisomeric inhibitor bound | | Descriptor: | (2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design and evaluation of achiral, non-atropisomeric 4-(aminomethyl)phthalazin-1(2H)-one derivatives as novel PRMT5/MTA inhibitors.
Bioorg.Med.Chem., 71, 2022
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8UG1
 | | Crystal structure of KHK-C and compound 13 | | Descriptor: | GLYCEROL, Ketohexokinase, SULFATE ION, ... | | Authors: | Durbin, J.D, Guo, S.Y. | | Deposit date: | 2023-10-05 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Identification of LY3522348: A Highly Selective and Orally Efficacious Ketohexokinase Inhibitor.
J.Med.Chem., 66, 2023
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8UG3
 | | Crystal structure of KHK-C and compound 23 | | Descriptor: | 2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one, GLYCEROL, Ketohexokinase, ... | | Authors: | Durbin, J.D, Guo, S.Y. | | Deposit date: | 2023-10-05 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Identification of LY3522348: A Highly Selective and Orally Efficacious Ketohexokinase Inhibitor.
J.Med.Chem., 66, 2023
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