7A6V
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7ZUR
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![BU of 7zur by Molmil](/molmil-images/mine/7zur) | Four carbons pendant pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder | Descriptor: | 16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene, DNA TAGGGTTAGGGT, POTASSIUM ION | Authors: | Bazzicalupi, C, Ferraroni, M, Gratteri, P, Papi, F. | Deposit date: | 2022-05-13 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis. Int J Mol Sci, 23, 2022
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1LUF
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![BU of 1luf by Molmil](/molmil-images/mine/1luf) | Crystal Structure of the MuSK Tyrosine Kinase: Insights into Receptor Autoregulation | Descriptor: | muscle-specific tyrosine kinase receptor musk | Authors: | Till, J.H, Becerra, M, Watty, A, Lu, Y, Ma, Y, Neubert, T.A, Burden, S.J, Hubbard, S.R. | Deposit date: | 2002-05-22 | Release date: | 2002-09-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of the MuSK tyrosine kinase: insights into receptor autoregulation. Structure, 10, 2002
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8OTP
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8OUB
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6SYB
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![BU of 6syb by Molmil](/molmil-images/mine/6syb) | Crystal structure of carbonic anhydrase 2 with (3aR,4S,9bS)-4-(2-chloro-4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide | Descriptor: | (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-09-27 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of carbonic anhydrase 2 with (3aR,4S,9bS)-4-(2-chloro-4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide To Be Published
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6SWM
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![BU of 6swm by Molmil](/molmil-images/mine/6swm) | selenol bound carbonic anhydrase I | Descriptor: | (2~{R})-1-prop-2-enoxy-3-selanyl-propan-2-ol, Carbonic anhydrase 1, ZINC ION | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-09-22 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Selenols: a new class of carbonic anhydrase inhibitors. Chem.Commun.(Camb.), 55, 2019
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6SX9
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![BU of 6sx9 by Molmil](/molmil-images/mine/6sx9) | Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide | Descriptor: | 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-09-25 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide To Be Published
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6SYS
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![BU of 6sys by Molmil](/molmil-images/mine/6sys) | Crystal structure of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with carbonic anhydrase 2 | Descriptor: | (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, GLYCEROL, ZINC ION, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-10-01 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with carbonic anhydrase 2 To Be Published
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7YWT
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![BU of 7ywt by Molmil](/molmil-images/mine/7ywt) | human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide | Descriptor: | (11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2022-02-14 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.106 Å) | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem, 37, 2022
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7YZH
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![BU of 7yzh by Molmil](/molmil-images/mine/7yzh) | Schistosoma Mansoni Carbonic Anhydrase in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, Carbonic anhydrase, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2022-02-20 | Release date: | 2023-03-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem, 37, 2022
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7ZWB
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![BU of 7zwb by Molmil](/molmil-images/mine/7zwb) | human Carbonic Anhydrase II in complex with 4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide | Descriptor: | 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2022-05-19 | Release date: | 2023-05-31 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | First-in-Class Dual Targeting Compounds for the Management of Seizures in Glucose Transporter Type 1 Deficiency Syndrome. J.Med.Chem., 66, 2023
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2HRG
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![BU of 2hrg by Molmil](/molmil-images/mine/2hrg) | Crystal Structure of Blue Laccase from Trametes trogii complexed with p-methylbenzoate | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-METHYLBENZOIC ACID, CALCIUM ION, ... | Authors: | Matera, I, Gullotto, A, Ferraroni, M, Tilli, S, Briganti, F, Scozzafava, A. | Deposit date: | 2006-07-20 | Release date: | 2007-09-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystal structure of the blue multicopper oxidase from the white-rot fungus Trametes trogii complexed with p-toluate Inorg.Chim.Acta., 361, 2008
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2HRH
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![BU of 2hrh by Molmil](/molmil-images/mine/2hrh) | Crystal Structure of Blue Laccase from Trametes trogii | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, Laccase | Authors: | Matera, I, Gullotto, A, Ferraroni, M, Tilli, S, Briganti, F, Scozzafava, A. | Deposit date: | 2006-07-20 | Release date: | 2007-09-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of the blue multicopper oxidase from the white-rot fungus Trametes trogii complexed with p-toluate Inorg.Chim.Acta., 361, 2008
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5M6U
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![BU of 5m6u by Molmil](/molmil-images/mine/5m6u) | HUMAN PI3KDELTA IN COMPLEX WITH LASW1579 | Descriptor: | 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Segarra, V, Hernandez, B, Lozoya, E, Blaesse, M, Hoeppner, S, Jestel, A. | Deposit date: | 2016-10-26 | Release date: | 2017-02-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases. ACS Med Chem Lett, 8, 2017
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6G6W
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![BU of 6g6w by Molmil](/molmil-images/mine/6g6w) | HUMAN PI3KDELTA IN COMPLEX WITH LIGAND LASW1976 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide | Authors: | Segarra, V, Hernandez, B, Jestel, A, Mortel, M, Nagel, S. | Deposit date: | 2018-04-03 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Discovery of a Novel Inhaled PI3K delta Inhibitor for the Treatment of Respiratory Diseases. J. Med. Chem., 61, 2018
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5E5E
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5E5F
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4F4P
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![BU of 4f4p by Molmil](/molmil-images/mine/4f4p) | SYK in COMPLEX WITH LIGAND LASW836 | Descriptor: | N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine, SULFATE ION, Tyrosine-protein kinase SYK | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | Deposit date: | 2012-05-11 | Release date: | 2012-12-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Highly potent aminopyridines as Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4BIN
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![BU of 4bin by Molmil](/molmil-images/mine/4bin) | Crystal structure of the E. coli N-acetylmuramoyl-L-alanine amidase AmiC | Descriptor: | N-ACETYLMURAMOYL-L-ALANINE AMIDASE AMIC, SODIUM ION, ZINC ION | Authors: | Kerff, F, Rocaboy, M, Herman, R, Sauvage, E, Charlier, P. | Deposit date: | 2013-04-12 | Release date: | 2013-08-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | The Crystal Structure of the Cell Division Amidase Amic Reveals the Fold of the Amin Domain, a New Peptidoglycan Binding Domain. Mol.Microbiol., 90, 2013
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6QUN
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![BU of 6qun by Molmil](/molmil-images/mine/6qun) | Crystal structure of AtGapC1 with the catalytic Cys149 irreversibly oxidized by H2O2 treatment | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase GAPC1, cytosolic, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Fermani, S, Zaffagnini, M, Falini, G, Trost, P. | Deposit date: | 2019-02-28 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Glutathionylation primes soluble glyceraldehyde-3-phosphate dehydrogenase for late collapse into insoluble aggregates. Proc.Natl.Acad.Sci.USA, 116, 2019
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6QUQ
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![BU of 6quq by Molmil](/molmil-images/mine/6quq) | Crystal structure of glutathionylated glycolytic glyceraldehyde-3- phosphate dehydrogenase from Arabidopsis thaliana (AtGAPC1) | Descriptor: | GLUTATHIONE, Glyceraldehyde-3-phosphate dehydrogenase GAPC1, cytosolic, ... | Authors: | Fermani, S, Zaffagnini, M, Falini, G, Trost, P. | Deposit date: | 2019-02-28 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.993 Å) | Cite: | Glutathionylation primes soluble glyceraldehyde-3-phosphate dehydrogenase for late collapse into insoluble aggregates. Proc.Natl.Acad.Sci.USA, 116, 2019
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5LBH
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![BU of 5lbh by Molmil](/molmil-images/mine/5lbh) | Crystal structure of Helicobacter cinaedi CAIP | Descriptor: | CAIP, FE (III) ION | Authors: | Zanotti, G, Valesse, F, Codolo, G, De Bernard, M. | Deposit date: | 2016-06-16 | Release date: | 2017-04-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.553 Å) | Cite: | The Helicobacter cinaedi antigen CAIP participates in atherosclerotic inflammation by promoting the differentiation of macrophages in foam cells. Sci Rep, 7, 2017
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6WKA
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![BU of 6wka by Molmil](/molmil-images/mine/6wka) | human carbonic anhydrase II bound to an inhibitor modified with azidothymidine | Descriptor: | 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S. | Deposit date: | 2020-04-15 | Release date: | 2021-02-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Azidothymidine "Clicked" into 1,2,3-Triazoles: First Report on Carbonic Anhydrase-Telomerase Dual-Hybrid Inhibitors. J.Med.Chem., 63, 2020
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7YYW
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![BU of 7yyw by Molmil](/molmil-images/mine/7yyw) | Molecular snapshots of drug release from tubulin: 10 nanoseconds after photoactivation. | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | Authors: | Wranik, M, Weinert, T, Standfuss, J. | Deposit date: | 2022-02-18 | Release date: | 2023-02-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography. Nat Commun, 14, 2023
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