7LSZ
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![BU of 7lsz by Molmil](/molmil-images/mine/7lsz) | Hsp90a N-terminal inhibitor | Descriptor: | Heat shock protein HSP 90-alpha, {3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone | Authors: | Balch, M, Peng, S, Deng, J, Matts, R. | Deposit date: | 2021-02-18 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Selective Inhibition of the Hsp90 alpha Isoform. Angew.Chem.Int.Ed.Engl., 60, 2021
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5CMA
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![BU of 5cma by Molmil](/molmil-images/mine/5cma) | Anti-B7-H3 monoclonal antibody ch8H9 Fab fragment | Descriptor: | Antibody ch8H9 Fab heavy chain, Antibody ch8H9 Fab light chain | Authors: | Ahmed, M, Goldgur, Y, Cheng, M, Cheung, N.K. | Deposit date: | 2015-07-16 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Humanized Affinity-matured Monoclonal Antibody 8H9 Has Potent Antitumor Activity and Binds to FG Loop of Tumor Antigen B7-H3. J.Biol.Chem., 290, 2015
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5MBM
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3MPA
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7LT0
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![BU of 7lt0 by Molmil](/molmil-images/mine/7lt0) | Hsp90a N-terminal inhibitor | Descriptor: | (1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone, Heat shock protein HSP 90-alpha | Authors: | Balch, M, Peng, S, Deng, J, Matts, R. | Deposit date: | 2021-02-18 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.697 Å) | Cite: | Selective Inhibition of the Hsp90 alpha Isoform. Angew.Chem.Int.Ed.Engl., 60, 2021
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6Y7S
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![BU of 6y7s by Molmil](/molmil-images/mine/6y7s) | 2.85 A cryo-EM structure of the in vivo assembled type 1 pilus rod | Descriptor: | Type-1 fimbrial protein, A chain | Authors: | Zyla, D, Hospenthal, M, Waksman, G, Glockshuber, R. | Deposit date: | 2020-03-02 | Release date: | 2021-03-31 | Last modified: | 2024-04-17 | Method: | ELECTRON MICROSCOPY (2.85 Å) | Cite: | The assembly platform FimD is required to obtain the most stable quaternary structure of type 1 pili. Nat Commun, 15, 2024
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6F7U
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![BU of 6f7u by Molmil](/molmil-images/mine/6f7u) | Molecular Mechanism of ATP versus GTP Selectivity of Adenylate Kinase | Descriptor: | Adenylate kinase, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER | Authors: | Rogne, P, Rosselin, M, Grundstrom, C, Hedberg, C, Wolf-Watz, M, Sauer, U.H. | Deposit date: | 2017-12-12 | Release date: | 2018-03-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Molecular mechanism of ATP versus GTP selectivity of adenylate kinase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8FOX
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![BU of 8fox by Molmil](/molmil-images/mine/8fox) | AbeH (Tryptophan-5-halogenase) | Descriptor: | SULFATE ION, Tryptophan 5-halogenase | Authors: | Ashaduzzaman, M, Bellizzi, J.J. | Deposit date: | 2023-01-03 | Release date: | 2023-08-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystallographic and thermodynamic evidence of negative cooperativity of flavin and tryptophan binding in the flavin-dependent halogenases AbeH and BorH. Biorxiv, 2023
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6H5C
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![BU of 6h5c by Molmil](/molmil-images/mine/6h5c) | Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 1 | Descriptor: | (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid, 3-dehydroquinate dehydratase | Authors: | Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2018-07-24 | Release date: | 2019-07-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme. Org Chem Front, 9, 2019
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8FOV
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![BU of 8fov by Molmil](/molmil-images/mine/8fov) | AbeH (Tryptophan-5-halogenase) bound to FAD and Cl | Descriptor: | ACETATE ION, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Ashaduzzaman, M, Bellizzi, J.J. | Deposit date: | 2023-01-03 | Release date: | 2023-08-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Crystallographic and thermodynamic evidence of negative cooperativity of flavin and tryptophan binding in the flavin-dependent halogenases AbeH and BorH. Biorxiv, 2023
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8FLJ
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![BU of 8flj by Molmil](/molmil-images/mine/8flj) | Cas1-Cas2/3 integrase and IHF bound to CRISPR leader, repeat and foreign DNA | Descriptor: | CRISPR leader and repeat, anti-sense strand of DNA, CRISPR leader, ... | Authors: | Santiago-Frangos, A, Henriques, W.S, Wiegand, T, Gauvin, C, Buyukyoruk, M, Neselu, K, Eng, E.T, Lander, G.C, Wiedenheft, B. | Deposit date: | 2022-12-21 | Release date: | 2023-09-06 | Last modified: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (3.48 Å) | Cite: | Structure reveals why genome folding is necessary for site-specific integration of foreign DNA into CRISPR arrays. Nat.Struct.Mol.Biol., 30, 2023
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5C0L
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![BU of 5c0l by Molmil](/molmil-images/mine/5c0l) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 | Descriptor: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-12 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5MLH
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![BU of 5mlh by Molmil](/molmil-images/mine/5mlh) | Plantago Major multifunctional oxidoreductase in complex with 8-oxogeranial and NADP+ | Descriptor: | (2E,6E)-2,6-dimethylocta-2,6-dienedial, CALCIUM ION, GLYCEROL, ... | Authors: | Fellows, R, Russo, C.M, Lee, S.G, Jez, J.M, Chisholm, J.D, Zubieta, C, Nanao, M. | Deposit date: | 2016-12-06 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | A multisubstrate reductase from Plantago major: structure-function in the short chain reductase superfamily. Sci Rep, 8, 2018
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6YHT
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![BU of 6yht by Molmil](/molmil-images/mine/6yht) | A lid blocking mechanism of a cone snail toxin revealed at the atomic level | Descriptor: | CITRIC ACID, Conk-C1, SULFATE ION | Authors: | Saikia, C, Altman-Gueta, H, Dym, O, Frolow, F, Gurevitz, M, Gordon, D, Reuveny, E, Karbat, I. | Deposit date: | 2020-03-31 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A Molecular Lid Mechanism of K + Channel Blocker Action Revealed by a Cone Peptide. J.Mol.Biol., 433, 2021
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1XSO
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![BU of 1xso by Molmil](/molmil-images/mine/1xso) | THREE-DIMENSIONAL STRUCTURE OF XENOPUS LAEVIS CU,ZN SUPEROXIDE DISMUTASE B DETERMINED BY X-RAY CRYSTALLOGRAPHY AT 1.5 ANGSTROMS RESOLUTION | Descriptor: | COPPER (II) ION, COPPER,ZINC SUPEROXIDE DISMUTASE, ZINC ION | Authors: | Djinovic Carugo, K, Coda, A, Battistoni, A, Carri, M.T, Polticelli, F, Desideri, A, Rotilio, G, Wilson, K.S, Bolognesi, M. | Deposit date: | 1995-03-14 | Release date: | 1995-07-10 | Last modified: | 2019-08-14 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Three-dimensional structure of Xenopus laevis Cu,Zn superoxide dismutase b determined by X-ray crystallography at 1.5 A resolution. Acta Crystallogr.,Sect.D, 52, 1996
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7ZXY
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![BU of 7zxy by Molmil](/molmil-images/mine/7zxy) | 3.15 Angstrom cryo-EM structure of the dimeric cytochrome b6f complex from Synechocystis sp. PCC 6803 with natively bound plastoquinone and lipid molecules. | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, CHLOROPHYLL A, Cytochrome B6, ... | Authors: | Malone, L.A, Procter, M.S, Farmer, D.F, Swainsbury, D.J.K, Hawkings, F.R, Pastorelli, F, Emrich-Mills, T.Z, Siebert, A, Hunter, C.N, Hitchcock, A, Johnson, M.P. | Deposit date: | 2022-05-23 | Release date: | 2022-07-06 | Last modified: | 2022-07-27 | Method: | ELECTRON MICROSCOPY (3.15 Å) | Cite: | Cryo-EM structures of the Synechocystis sp. PCC 6803 cytochrome b6f complex with and without the regulatory PetP subunit. Biochem.J., 479, 2022
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6YHY
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![BU of 6yhy by Molmil](/molmil-images/mine/6yhy) | A lid blocking mechanism of a cone snail toxin revealed at the atomic level | Descriptor: | Conk-S1 | Authors: | Saikia, C, Altman-Gueta, H, Dym, O, Frolow, F, Gurevitz, M, Gordon, D, Reuveny, E, Karbat, I. | Deposit date: | 2020-03-31 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A Molecular Lid Mechanism of K + Channel Blocker Action Revealed by a Cone Peptide. J.Mol.Biol., 433, 2021
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7LQV
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![BU of 7lqv by Molmil](/molmil-images/mine/7lqv) | Cryo-EM structure of NTD-directed neutralizing antibody 4-8 Fab in complex with SARS-CoV-2 S2P spike | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-8 Heavy Chain, 4-8 Light chain, ... | Authors: | Gorman, J, Rapp, M, Kwong, P.D, Shapiro, L. | Deposit date: | 2021-02-15 | Release date: | 2021-03-24 | Method: | ELECTRON MICROSCOPY (3.25 Å) | Cite: | Potent SARS-CoV-2 Neutralizing Antibodies Directed Against Spike N-Terminal Domain Target a Single Supersite Cell Host Microbe, 2021
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8FR7
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![BU of 8fr7 by Molmil](/molmil-images/mine/8fr7) | A hinge glycan regulates spike bending and impacts coronavirus infectivity | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Pintilie, G, Wilson, E, Chmielewski, D, Schmid, M.F, Jin, J, Chen, M, Singharoy, A, Chiu, W. | Deposit date: | 2023-01-06 | Release date: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.39 Å) | Cite: | A hinge glycan regulates spike bending and impacts coronavirus infectivity To Be Published
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2N7E
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5C3K
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![BU of 5c3k by Molmil](/molmil-images/mine/5c3k) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 | Descriptor: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-17 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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6SP4
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![BU of 6sp4 by Molmil](/molmil-images/mine/6sp4) | KEAP1 IN COMPLEX WITH COMPOUND 23 | Descriptor: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide, Kelch-like ECH-associated protein 1 | Authors: | Ontoria, J.M, Biancofiore, I, Fezzardi, P, Torrente de Haro, E, Colarusso, S, Bianchi, E, Andreini, M, Patsilinakos, A, Summa, V, Pacifici, R, Munoz-Sanjuan, I, Park, L, Bresciani, A, Dominguez, C, Toledo-Sherman, L, Harper, S. | Deposit date: | 2019-08-30 | Release date: | 2020-06-03 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction. Acs Med.Chem.Lett., 11, 2020
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8FEC
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![BU of 8fec by Molmil](/molmil-images/mine/8fec) | Structure of J-PKAc chimera complexed with Aplithianine derivative | Descriptor: | 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-06 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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5AEP
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![BU of 5aep by Molmil](/molmil-images/mine/5aep) | Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders | Descriptor: | 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Canevari, G, Bertrand, J, Brasca, M.G, Nesi, M, Amboldi, N, Avanzi, N, Bindi, S, Casero, D, Ciomei, M, Colombo, N, Cribioli, S, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Motto, I, Panzeri, A, Gnocchi, P, Donati, D. | Deposit date: | 2015-01-08 | Release date: | 2015-04-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel Pyrrole Carboxamide Inhibitors of Jak2 as Potential Treatment of Myeloproliferative Disorders. Bioorg.Med.Chem., 23, 2015
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6SNL
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![BU of 6snl by Molmil](/molmil-images/mine/6snl) | (R)-selective amine transaminase from Exophiala sideris | Descriptor: | CHLORIDE ION, GLYCEROL, HEXAETHYLENE GLYCOL, ... | Authors: | Telzerow, A, Hakansson, M, Steiner, K. | Deposit date: | 2019-08-26 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.129 Å) | Cite: | Expanding the Toolbox of R-Selective Amine Transaminases by Identification and Characterization of New Members. Chembiochem, 22, 2021
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