6YO7
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![BU of 6yo7 by Molmil](/molmil-images/mine/6yo7) | Ortho-Carborane di-propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Ortho-Carborane di-propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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6YOY
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6YP2
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6YNA
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![BU of 6yna by Molmil](/molmil-images/mine/6yna) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-13 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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2EI6
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![BU of 2ei6 by Molmil](/molmil-images/mine/2ei6) | FACTOR XA IN COMPLEX WITH THE INHIBITOR (-)-cis-N1-[(5-Chloroindol-2-yl)carbonyl]-N2-[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-1,2-cyclohexanediamine | Descriptor: | CALCIUM ION, Coagulation factor X, heavy chain, ... | Authors: | Suzuki, M. | Deposit date: | 2007-03-12 | Release date: | 2008-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cycloalkanediamine derivatives as novel blood coagulation factor Xa inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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6YQK
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![BU of 6yqk by Molmil](/molmil-images/mine/6yqk) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-17 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6XZL
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![BU of 6xzl by Molmil](/molmil-images/mine/6xzl) | Arabidopsis UV-B photoreceptor UVR8 mutant D96N D107N | Descriptor: | GLYCEROL, Ultraviolet-B receptor UVR8 | Authors: | Lau, K, Hothorn, M. | Deposit date: | 2020-02-04 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | A constitutively monomeric UVR8 photoreceptor confers enhanced UV-B photomorphogenesis. Proc.Natl.Acad.Sci.USA, 118, 2021
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4OTD
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![BU of 4otd by Molmil](/molmil-images/mine/4otd) | Crystal Structure of PRK1 Catalytic Domain | Descriptor: | Serine/threonine-protein kinase N1 | Authors: | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | Deposit date: | 2014-02-13 | Release date: | 2014-08-27 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes. Plos One, 9, 2014
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6Y2H
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6Y69
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4OY7
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![BU of 4oy7 by Molmil](/molmil-images/mine/4oy7) | Structure of cellulose active LPMO CelS2 (ScLPMO10C) in complex with Copper. | Descriptor: | CALCIUM ION, COPPER (II) ION, Putative secreted cellulose binding protein | Authors: | Forsberg, Z, Mackenzie, A.K, Sorlie, M, Rohr, A.K, Helland, R, Arvai, A.S, Vaaje-Kolstad, G, Eijsink, V.G.H. | Deposit date: | 2014-02-11 | Release date: | 2014-05-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural and functional characterization of a conserved pair of bacterial cellulose-oxidizing lytic polysaccharide monooxygenases. Proc.Natl.Acad.Sci.USA, 111, 2014
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6YD9
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![BU of 6yd9 by Molmil](/molmil-images/mine/6yd9) | Ecoli GyrB24 with inhibitor 16a | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, N-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1H-pyrrole-2-carboxamide | Authors: | Barancokova, M, Skok, Z, Benek, O, Cruz, C.D, Tammela, P, Tomasic, T, Zidar, N, Masic, L.P, Zega, A, Stevenson, C.E.M, Mundy, J, Lawson, D.M, Maxwell, A.M, Kikelj, D, Ilas, J. | Deposit date: | 2020-03-20 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Exploring the Chemical Space of Benzothiazole-Based DNA Gyrase B Inhibitors. Acs Med.Chem.Lett., 11, 2020
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6YO2
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![BU of 6yo2 by Molmil](/molmil-images/mine/6yo2) | Meta-Carborane propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Meta-Carborane propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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6YP3
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![BU of 6yp3 by Molmil](/molmil-images/mine/6yp3) | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-028 | Descriptor: | 1-(4-methylphenyl)-1,2,4-triazole, 14-3-3 protein sigma, CHLORIDE ION, ... | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2020-04-15 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Stabilizers of Protein-Protein Interactions through Imine-Based Tethering. Angew.Chem.Int.Ed.Engl., 59, 2020
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6YP8
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6YPH
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![BU of 6yph by Molmil](/molmil-images/mine/6yph) | Crystal Structure of CK2alpha with Compound 2 bound | Descriptor: | 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2020-04-16 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha. J.Med.Chem., 63, 2020
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6YPN
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6YPS
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![BU of 6yps by Molmil](/molmil-images/mine/6yps) | Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine | Descriptor: | 4-oxidanylbenzenecarboximidamide, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2020-04-16 | Release date: | 2020-12-09 | Last modified: | 2020-12-30 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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6Y1W
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![BU of 6y1w by Molmil](/molmil-images/mine/6y1w) | Xcc4156, a flavin-dependent halogenase from Xanthomonas campestris | Descriptor: | (2S,3S)-butane-2,3-diol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, L(+)-TARTARIC ACID, ... | Authors: | Widmann, C, Ismail, M, Sewald, N, Niemann, H.H. | Deposit date: | 2020-02-14 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of apo flavin-dependent halogenase Xcc4156 hints at a reason for cofactor-soaking difficulties. Acta Crystallogr D Struct Biol, 76, 2020
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6YA0
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![BU of 6ya0 by Molmil](/molmil-images/mine/6ya0) | Crystal structure of TSWV glycoprotein N ectodomain (Trypsin treated) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, AMMONIUM ION, ... | Authors: | Dessau, M, Bahat, Y. | Deposit date: | 2020-03-11 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Crystal structure of tomato spotted wilt virus G N reveals a dimer complex formation and evolutionary link to animal-infecting viruses Proc.Natl.Acad.Sci.USA, 117, 2020
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6YF9
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![BU of 6yf9 by Molmil](/molmil-images/mine/6yf9) | Virus-like particle of bacteriophage AVE002 | Descriptor: | coat protein | Authors: | Rumnieks, J, Kalnins, G, Sisovs, M, Lieknina, I, Tars, K. | Deposit date: | 2020-03-26 | Release date: | 2020-09-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.196 Å) | Cite: | Three-dimensional structure of 22 uncultured ssRNA bacteriophages: Flexibility of the coat protein fold and variations in particle shapes. Sci Adv, 6, 2020
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3SRN
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![BU of 3srn by Molmil](/molmil-images/mine/3srn) | STRUCTURAL CHANGES THAT ACCOMPANY THE REDUCED CATALYTIC EFFICIENCY OF TWO SEMISYNTHETIC RIBONUCLEASE ANALOGS | Descriptor: | RIBONUCLEASE A, SULFATE ION | Authors: | deMel, V.S.J, Martin, P.D, Doscher, M.S, Edwards, B.F.P. | Deposit date: | 1991-05-20 | Release date: | 1994-12-20 | Last modified: | 2019-08-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural changes that accompany the reduced catalytic efficiency of two semisynthetic ribonuclease analogs. J.Biol.Chem., 267, 1992
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6Y88
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3D73
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![BU of 3d73 by Molmil](/molmil-images/mine/3d73) | Crystal structure of a pheromone binding protein mutant D35A, from Apis mellifera, at pH 7.0 | Descriptor: | N-BUTYL-BENZENESULFONAMIDE, Pheromone-binding protein ASP1 | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | Deposit date: | 2008-05-20 | Release date: | 2009-05-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Queen bee pheromone binding protein pH-induced domain swapping favors pheromone release J.Mol.Biol., 390, 2009
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6YMA
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![BU of 6yma by Molmil](/molmil-images/mine/6yma) | MicroED structure of acetazolamide-bound human carbonic anhydrase II | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, DIMETHYL SULFOXIDE, ZINC ION, ... | Authors: | Clabbers, M.T.B, Fisher, S.Z, Coincon, M, Zou, X, Xu, H. | Deposit date: | 2020-04-08 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | ELECTRON CRYSTALLOGRAPHY (2.5 Å) | Cite: | Visualizing drug binding interactions using microcrystal electron diffraction. Commun Biol, 3, 2020
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