6A6Y
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6U98
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![BU of 6u98 by Molmil](/molmil-images/mine/6u98) | Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 6 | Descriptor: | 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha, POTASSIUM ION, ... | Authors: | Cuesta, A, Wan, X, Taunton, J. | Deposit date: | 2019-09-06 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90. J.Am.Chem.Soc., 142, 2020
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8BPM
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6L6M
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![BU of 6l6m by Molmil](/molmil-images/mine/6l6m) | HSP18.5 from E. histolytica | Descriptor: | Heat shock protein hsp20 family putative | Authors: | Kurre, D, Suguna, K. | Deposit date: | 2019-10-29 | Release date: | 2020-11-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.28000379 Å) | Cite: | Network of Entamoeba histolytica HSP18.5 dimers formed by two overlapping [IV]-X-[IV] motifs. Proteins, 2021
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4ZAU
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![BU of 4zau by Molmil](/molmil-images/mine/4zau) | AZD9291 complex with wild type EGFR | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | Authors: | Squire, C.J, Yosaatmadja, Y, Flanagan, J.U, McKeage, M. | Deposit date: | 2015-04-14 | Release date: | 2015-11-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed. J.Struct.Biol., 192, 2015
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7V6D
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![BU of 7v6d by Molmil](/molmil-images/mine/7v6d) | Structure of lipase B from Lasiodiplodia theobromae | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Lipase B | Authors: | Xue, B, Zhang, H.F, Nguyen, G.K.T, Yew, W.S. | Deposit date: | 2021-08-20 | Release date: | 2021-10-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Novel Lipase from Lasiodiplodia theobromae Efficiently Hydrolyses C8-C10 Methyl Esters for the Preparation of Medium-Chain Triglycerides' Precursors. Int J Mol Sci, 22, 2021
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8BOJ
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6U9B
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![BU of 6u9b by Molmil](/molmil-images/mine/6u9b) | Hsp90a NTD covalently bound to sulfonyl fluoride 5 at K58 | Descriptor: | 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha | Authors: | Cuesta, A, Wan, X, Taunton, J. | Deposit date: | 2019-09-07 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90. J.Am.Chem.Soc., 142, 2020
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7RWQ
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![BU of 7rwq by Molmil](/molmil-images/mine/7rwq) | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one | Descriptor: | 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-20 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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7VKO
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![BU of 7vko by Molmil](/molmil-images/mine/7vko) | Crystal structure of TrkA kinase with repotrectinib | Descriptor: | Repotrectinib, SULFATE ION, Tyrosine-protein kinase receptor | Authors: | Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A. | Deposit date: | 2021-09-30 | Release date: | 2021-10-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations. Mol.Cancer Ther., 20, 2021
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8BMU
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![BU of 8bmu by Molmil](/molmil-images/mine/8bmu) | Engineered Fructosyl Peptide Oxidase - X04 mutant | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, Fructosyl Peptide Oxidase mutant (X04), ... | Authors: | Estiri, H, Bhattacharya, S, Rodriguez-Buitrago, J.A, Parisini, E. | Deposit date: | 2022-11-11 | Release date: | 2023-11-22 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Tailoring FPOX enzymes for enhanced stability and expanded substrate recognition. Sci Rep, 13, 2023
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7RUP
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![BU of 7rup by Molmil](/molmil-images/mine/7rup) | Structure of the human GIGYF2-TNRC6A complex | Descriptor: | GRB10-interacting GYF protein 2, SULFATE ION, Trinucleotide repeat-containing gene 6A protein | Authors: | Sobti, M, Mead, B.J, Igreja, C, Stewart, A.G, Christie, M. | Deposit date: | 2021-08-18 | Release date: | 2022-08-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Molecular basis for GIGYF-TNRC6 complex assembly. Rna, 29, 2023
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5ZYJ
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![BU of 5zyj by Molmil](/molmil-images/mine/5zyj) | Crystal structure of CERT START domain in complex with compound E16A | Descriptor: | 2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol, GLYCEROL, LIPID-TRANSFER PROTEIN CERT | Authors: | Suzuki, M, Nakao, N, Ueno, M, Sakai, S, Egawa, D, Hanzawa, H, Kawasaki, S, Kumagai, K, Kobayashi, S, Hanada, K. | Deposit date: | 2018-05-25 | Release date: | 2019-02-27 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Natural ligand-nonmimetic inhibitors of the lipid-transfer protein CERT Commun Chem, 2019
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8BM2
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![BU of 8bm2 by Molmil](/molmil-images/mine/8bm2) | Crystal structure of JAK2 JH1 in complex with gandotinib | Descriptor: | 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine, Tyrosine-protein kinase JAK2 | Authors: | Miao, Y, Haikarainen, T. | Deposit date: | 2022-11-10 | Release date: | 2023-11-22 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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7VKN
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![BU of 7vkn by Molmil](/molmil-images/mine/7vkn) | Crystal structure of TrkA (G595R) kinase with repotrectinib | Descriptor: | Repotrectinib, SULFATE ION, Tyrosine-protein kinase receptor | Authors: | Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A. | Deposit date: | 2021-09-30 | Release date: | 2021-10-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations. Mol.Cancer Ther., 20, 2021
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8BTT
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![BU of 8btt by Molmil](/molmil-images/mine/8btt) | Structure of human RTCB | Descriptor: | MANGANESE (II) ION, RNA-splicing ligase RtcB homolog | Authors: | Kopp, J, Gerber, J.L, Peschek, J. | Deposit date: | 2022-11-30 | Release date: | 2023-12-13 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and mechanistic insights into activation of the human RNA ligase RTCB by Archease. Nat Commun, 15, 2024
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8OJK
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![BU of 8ojk by Molmil](/molmil-images/mine/8ojk) | Galectin-3 in complex with 2,6-anhydro-3-deoxy-3-S-(beta-D-galactopyranosyl)-3-thio-D-glycero-L-altro-heptonamide | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxamide, 1-thio-beta-D-galactopyranose, Galectin-3, ... | Authors: | Tsagkarakou, A.S, Leonidas, D.D. | Deposit date: | 2023-03-24 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds. J.Med.Chem., 66, 2023
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8BN2
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![BU of 8bn2 by Molmil](/molmil-images/mine/8bn2) | Crystal structure of the ligand-binding domain (LBD) of human iGluR Delta-1 (GluD1) in complex with D-Serine | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Heroven, C, Malinauskas, T, Aricescu, A.R. | Deposit date: | 2022-11-11 | Release date: | 2023-11-22 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | GluD1 binds GABA and controls inhibitory plasticity. Science, 382, 2023
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7RTZ
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7N10
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6L7X
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![BU of 6l7x by Molmil](/molmil-images/mine/6l7x) | Crystal structure of Cet1 from Trypanosoma cruzi in complex with #951 ligand | Descriptor: | 1,3-dimethyl-7-propyl-purine-2,6-dione, SULFATE ION, mRNA_triPase domain-containing protein | Authors: | Kuwabara, N, Ho, K. | Deposit date: | 2019-11-03 | Release date: | 2020-06-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Crystal structures of the RNA triphosphatase fromTrypanosoma cruziprovide insights into how it recognizes the 5'-end of the RNA substrate. J.Biol.Chem., 295, 2020
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7N6D
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![BU of 7n6d by Molmil](/molmil-images/mine/7n6d) | HLA peptide complex | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, MHC class I antigen, ... | Authors: | Chaurasia, P, Petersen, J, Rossjohn, J. | Deposit date: | 2021-06-08 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis of biased T cell receptor recognition of an immunodominant HLA-A2 epitope of the SARS-CoV-2 spike protein. J.Biol.Chem., 297, 2021
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6LH7
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8BP4
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7RXO
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![BU of 7rxo by Molmil](/molmil-images/mine/7rxo) | Crystal structure of CDK2 liganded with compound WN333 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-23 | Release date: | 2022-08-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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