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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7ALM
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6SVK
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![BU of 6svk by Molmil](/molmil-images/mine/6svk) | human Myeloid-derived growth factor (MYDGF) | Descriptor: | MALONATE ION, Myeloid-derived growth factor | Authors: | Ebenhoch, R, Nar, H. | Deposit date: | 2019-09-18 | Release date: | 2019-11-27 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Crystal structure and receptor-interacting residues of MYDGF - a protein mediating ischemic tissue repair. Nat Commun, 10, 2019
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6SZ5
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7AM7
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7ATF
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![BU of 7atf by Molmil](/molmil-images/mine/7atf) | Structure of EstD11 in complex with p-Nitrophenol | Descriptor: | ACETATE ION, EstD11, FORMIC ACID, ... | Authors: | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | Deposit date: | 2020-10-30 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family. Comput Struct Biotechnol J, 19, 2021
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6SZH
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![BU of 6szh by Molmil](/molmil-images/mine/6szh) | Acinetobacter baumannii undecaprenyl pyrophosphate synthase (AB-UppS) in complex with GW197 | Descriptor: | 3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile, CALCIUM ION, Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) | Authors: | Thorpe, J.H. | Deposit date: | 2019-10-02 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii. Acta Crystallogr.,Sect.F, 76, 2020
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7AV5
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![BU of 7av5 by Molmil](/molmil-images/mine/7av5) | Structure of EstD11 in complex with Fluorescein | Descriptor: | ACETATE ION, EstD11, FLUORESCIN, ... | Authors: | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | Deposit date: | 2020-11-04 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family. Comput Struct Biotechnol J, 19, 2021
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5MO6
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![BU of 5mo6 by Molmil](/molmil-images/mine/5mo6) | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | Descriptor: | 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid, ACETATE ION, Casein kinase II subunit alpha, ... | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.825 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
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6SZW
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6SWQ
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![BU of 6swq by Molmil](/molmil-images/mine/6swq) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD2 (GSK046) | Descriptor: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2019-09-22 | Release date: | 2020-04-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation. Science, 368, 2020
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7B24
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5MO8
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![BU of 5mo8 by Molmil](/molmil-images/mine/5mo8) | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | Descriptor: | 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid, ACETATE ION, Casein kinase II subunit alpha, ... | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
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7AQG
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![BU of 7aqg by Molmil](/molmil-images/mine/7aqg) | Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-W175F) | Descriptor: | 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid, Plasminogen activator inhibitor 1, VHH-2g-42 (Nb42), ... | Authors: | Sillen, M, Strelkov, S.V, Declerck, P.J. | Deposit date: | 2020-10-21 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structural Insight into the Two-Step Mechanism of PAI-1 Inhibition by Small Molecule TM5484. Int J Mol Sci, 22, 2021
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5MOG
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![BU of 5mog by Molmil](/molmil-images/mine/5mog) | Oryza sativa phytoene desaturase inhibited by norflurazon | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Brausemann, A, Gemmecker, S, Koschmieder, J, Beyer, P, Einsle, O. | Deposit date: | 2016-12-14 | Release date: | 2017-07-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structure of Phytoene Desaturase Provides Insights into Herbicide Binding and Reaction Mechanisms Involved in Carotene Desaturation. Structure, 25, 2017
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7AT0
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6SWV
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![BU of 6swv by Molmil](/molmil-images/mine/6swv) | Trypsin fast data collection | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | von Stetten, D, Mueller-Dieckmann, C. | Deposit date: | 2019-09-24 | Release date: | 2020-05-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.432 Å) | Cite: | ID30A-3 (MASSIF-3) - a beamline for macromolecular crystallography at the ESRF with a small intense beam. J.Synchrotron Radiat., 27, 2020
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5MOK
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![BU of 5mok by Molmil](/molmil-images/mine/5mok) | Crystal structure of human IgE-Fc epsilon 3-4 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ig epsilon chain C region, ... | Authors: | Dore, K.A, Davies, A.M, Drinkwater, N, Beavil, A.J, McDonnell, J.M, Sutton, B.J. | Deposit date: | 2016-12-14 | Release date: | 2018-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Thermal sensitivity and flexibility of the C epsilon 3 domains in immunoglobulin E. Biochim. Biophys. Acta, 1865, 2017
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7AVY
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![BU of 7avy by Molmil](/molmil-images/mine/7avy) | MerTK kinase domain in complex with quinazoline-based inhbitor | Descriptor: | N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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5MQ1
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![BU of 5mq1 by Molmil](/molmil-images/mine/5mq1) | Crystal structure of the BRD7 bromodomain in complex with BI-9564 | Descriptor: | 1,2-ETHANEDIOL, 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 7, ... | Authors: | Diaz-Saez, L, Martin, L.J, Panagakou, I, Picaud, S, Krojer, T, von Delft, F, Knapp, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | Deposit date: | 2016-12-19 | Release date: | 2018-01-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of the BRD7 bromodomain in complex with BI-9564 To Be Published
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6T0Y
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5MQ6
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![BU of 5mq6 by Molmil](/molmil-images/mine/5mq6) | Polycyclic Ketone Monooxygenase from the Thermophilic Fungus Thermothelomyces thermophila | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Savino, S, Furst, M.J.L.J, Fraaije, M.W, Mattevi, A. | Deposit date: | 2016-12-20 | Release date: | 2017-01-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Polycyclic Ketone Monooxygenase from the Thermophilic Fungus Thermothelomyces thermophila: A Structurally Distinct Biocatalyst for Bulky Substrates. J. Am. Chem. Soc., 139, 2017
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7B1Y
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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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5MQI
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