6QBC
 
 | | structure of anti-Mcl1 Fab | | Descriptor: | Anti-Mcl1 Fab Heavy Chain, Anti-Mcl1 Fab Light Chain | | Authors: | Luptak, J. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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6UIJ
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5HVJ
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7N66
 | | BACE-1 in complex with ligand 12 | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2021-06-07 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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4ZVE
 | | Crystal structure of GGDEF domain of the E. coli DosC - form I (apo-form) | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Diguanylate cyclase DosC | | Authors: | Tarnawski, M, Barends, T.R.M, Schlichting, I. | | Deposit date: | 2015-05-18 | | Release date: | 2015-11-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural analysis of an oxygen-regulated diguanylate cyclase.
Acta Crystallogr.,Sect.D, 71, 2015
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6LJW
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-phenylazanylbenzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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5D5H
 | | Crystal structure of Mycobacterium tuberculosis Topoisomerase I | | Descriptor: | ACETATE ION, DNA topoisomerase 1, GLYCEROL, ... | | Authors: | Tan, K, Cheng, B, Tse-Dinh, Y.C. | | Deposit date: | 2015-08-10 | | Release date: | 2015-12-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Insights from the Structure of Mycobacterium tuberculosis Topoisomerase I with a Novel Protein Fold.
J.Mol.Biol., 428, 2016
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7N79
 | | O2-, PLP-dependent desaturase Plu4 holo-enzyme | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | | Authors: | Hoffarth, E.R, Ryan, K.S. | | Deposit date: | 2021-06-09 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | A shared mechanistic pathway for pyridoxal phosphate-dependent arginine oxidases.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6WKU
 | | Twelve Chloride Ions Drive Assembly of Human alpha345 Collagen IV NC1 domain | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, CHLORIDE ION, ... | | Authors: | Boudko, S.P, Hudson, B.G. | | Deposit date: | 2020-04-17 | | Release date: | 2021-04-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Collagen IV alpha 345 dysfunction in glomerular basement membrane diseases. II. Crystal structure of the alpha 345 hexamer.
J.Biol.Chem., 296, 2021
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5EG6
 | | CSL-RITA complex bound to DNA | | Descriptor: | 1,2-ETHANEDIOL, 1,4-BUTANEDIOL, DNA (5'-D(*AP*AP*TP*CP*TP*TP*TP*CP*CP*CP*AP*CP*AP*GP*T)-3'), ... | | Authors: | Tabaja, N.H, Kovall, R.A. | | Deposit date: | 2015-10-26 | | Release date: | 2017-04-26 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.094 Å) | | Cite: | CSL-RITA complex bound to DNA
To Be Published
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6WZW
 | | Ash1L SET domain in complex with AS-85 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Histone-lysine N-methyltransferase ASH1L, N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide, ... | | Authors: | Li, H, Deng, J, Cierpicki, T, Grembecka, J. | | Deposit date: | 2020-05-14 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity.
Nat Commun, 12, 2021
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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: | 2024-11-06 | | 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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8TTR
 | | CA9 mimic bound to SH7 | | Descriptor: | 4-{5-phenyl-4-[(4-sulfamoylphenyl)carbamamido]-1H-pyrazol-1-yl}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2023-08-14 | | Release date: | 2024-11-27 | | Last modified: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | 4-(Pyrazolyl)benzenesulfonamide Ureas as Carbonic Anhydrases Inhibitors and Hypoxia-Mediated Chemo-Sensitizing Agents in Colorectal Cancer Cells.
J.Med.Chem., 67, 2024
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7NB2
 | | Crystal structure of human choline alpha in complex with an inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | | Authors: | Casale, E, Fasolini, M. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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8G0M
 | | Structure of complex between TV6.6 and CD98hc ECD | | Descriptor: | 1,2-ETHANEDIOL, 4F2 cell-surface antigen heavy chain, TETRAETHYLENE GLYCOL, ... | | Authors: | Kariolis, M.S, Lexa, K, Liau, N.P.D, Srivastava, D, Tran, H, Wells, R.C. | | Deposit date: | 2023-01-31 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | CD98hc is a target for brain delivery of biotherapeutics.
Nat Commun, 14, 2023
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7AJS
 | | Structure of DYRK1A in complex with compound 33 | | Descriptor: | 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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9G0C
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9JB0
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7NI9
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ058 | | Descriptor: | ACETATE ION, N-(((R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-(((S)-1-isopropyl-2-azaspiro[3.3]heptan-2-yl)methyl)benzamide, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-02-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
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6LJT
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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5HQO
 | | Crystal structure of IrCp*/I-Pd(allyl)-apo-rHLFr | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, Ferritin light chain, ... | | Authors: | Maity, B, Fukumori, K, Abe, S, Ueno, T. | | Deposit date: | 2016-01-21 | | Release date: | 2016-04-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Immobilization of two organometallic complexes into a single cage to construct protein-based microcompartments
Chem.Commun.(Camb.), 52, 2016
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7RSP
 | | Structure of the VPS34 kinase domain with compound 14 | | Descriptor: | (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3 | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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6NHR
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5EGR
 | | tRNA guanine transglycosylase (TGT) in complex with an Immucillin derivative | | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, GLYCEROL, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2015-10-27 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Synthesis of an Immucillin Derivative as a Class of tRNA-Guanine Transglycosylase Inhibitors: Exploration of a Transition State Analogous Binding Mode
To be Published
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6DFW
 | | TCR 8F10 in complex with IAg7-p8G9E | | Descriptor: | 8F10 alpha chain, 8F10 beta chain, H-2 class II histocompatibility antigen, ... | | Authors: | Wang, Y, Dai, S. | | Deposit date: | 2018-05-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | How C-terminal additions to insulin B-chain fragments create superagonists for T cells in mouse and human type 1 diabetes.
Sci Immunol, 4, 2019
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