6OAC
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![BU of 6oac by Molmil](/molmil-images/mine/6oac) | PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha | Descriptor: | 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Burke, J.E, McPhail, J.A. | Deposit date: | 2019-03-15 | Release date: | 2019-06-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | (S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine (PQR530), a Potent, Orally Bioavailable, and Brain-Penetrable Dual Inhibitor of Class I PI3K and mTOR Kinase. J.Med.Chem., 62, 2019
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6QWG
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![BU of 6qwg by Molmil](/molmil-images/mine/6qwg) | Serial Femtosecond Crystallography Structure of Cu Nitrite Reductase from Achromobacter cycloclastes: Nitrite complex at Room Temperature | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION | Authors: | Ebrahim, A.E, Moreno-Chicano, T, Appleby, M.V, Worrall, J.W, Duyvesteyn, H.M.E, Strange, R.W, Beale, J, Axford, D, Sherrell, D.A, Sugimoto, H, Owada, S, Tono, K, Owen, R.L. | Deposit date: | 2019-03-05 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-throughput structures of protein-ligand complexes at room temperature using serial femtosecond crystallography. Iucrj, 6, 2019
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6QXJ
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![BU of 6qxj by Molmil](/molmil-images/mine/6qxj) | Structure of MBP-Mcl-1 in complex with compound 6a | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-07 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6OCC
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![BU of 6occ by Molmil](/molmil-images/mine/6occ) | JAK2 JH2 in complex with JAK190 | Descriptor: | 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2019-03-22 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J.Med.Chem., 63, 2020
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8P0W
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![BU of 8p0w by Molmil](/molmil-images/mine/8p0w) | Structure of the human Commander complex COMMD ring | Descriptor: | COMM domain-containing protein 1, COMM domain-containing protein 10, COMM domain-containing protein 2, ... | Authors: | Kumpula, E.P, Laulumaa, S, Huiskonen, J.T. | Deposit date: | 2023-05-11 | Release date: | 2024-03-20 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structure and interactions of the endogenous human Commander complex. Nat.Struct.Mol.Biol., 31, 2024
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8P0X
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![BU of 8p0x by Molmil](/molmil-images/mine/8p0x) | Structure of the human Commander complex Retriever Subcomplex | Descriptor: | Coiled-coil domain-containing protein 22, Coiled-coil domain-containing protein 93, VPS35 endosomal protein-sorting factor-like, ... | Authors: | Kumpula, E.P, Laulumaa, S, Huiskonen, J.T. | Deposit date: | 2023-05-11 | Release date: | 2024-03-20 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (7.5 Å) | Cite: | Structure and interactions of the endogenous human Commander complex. Nat.Struct.Mol.Biol., 31, 2024
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6GJU
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![BU of 6gju by Molmil](/molmil-images/mine/6gju) | human NBD1 of CFTR in complex with nanobodies T2a and T4 | Descriptor: | Cystic fibrosis transmembrane conductance regulator, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Sigoillot, M, Overtus, M, Grodecka, M, Scholl, D, Garcia-Pino, A, Laeremans, T, He, L, Pardon, E, Hildebrandt, E, Urbatsch, I, Steyaert, J, Riordan, J.R, Govaerts, C. | Deposit date: | 2018-05-17 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Domain-interface dynamics of CFTR revealed by stabilizing nanobodies. Nat Commun, 10, 2019
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7AWU
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![BU of 7awu by Molmil](/molmil-images/mine/7awu) | Structure of SARS-CoV-2 Main Protease bound to LSN2463359. | Descriptor: | 3C-like proteinase, CHLORIDE ION, ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-11-09 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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1HNW
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![BU of 1hnw by Molmil](/molmil-images/mine/1hnw) | STRUCTURE OF THE THERMUS THERMOPHILUS 30S RIBOSOMAL SUBUNIT IN COMPLEX WITH TETRACYCLINE | Descriptor: | 16S RIBOSOMAL RNA, 30S RIBOSOMAL PROTEIN S10, 30S RIBOSOMAL PROTEIN S11, ... | Authors: | Brodersen, D.E, Clemons Jr, W.M, Carter, A.P, Morgan-Warren, R, Wimberly, B.T, Ramakrishnan, V. | Deposit date: | 2000-12-08 | Release date: | 2001-02-21 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | The structural basis for the action of the antibiotics tetracycline, pactamycin, and hygromycin B on the 30S ribosomal subunit. Cell(Cambridge,Mass.), 103, 2000
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1LH2
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![BU of 1lh2 by Molmil](/molmil-images/mine/1lh2) | X-RAY STRUCTURAL INVESTIGATION OF LEGHEMOGLOBIN. VI. STRUCTURE OF ACETATE-FERRILEGHEMOGLOBIN AT A RESOLUTION OF 2.0 ANGSTROMS (RUSSIAN) | Descriptor: | LEGHEMOGLOBIN (AQUO MET), PROTOPORPHYRIN IX CONTAINING FE | Authors: | Vainshtein, B.K, Harutyunyan, E.H, Kuranova, I.P, Borisov, V.V, Sosfenov, N.I, Pavlovsky, A.G, Grebenko, A.I, Konareva, N.V. | Deposit date: | 1982-04-23 | Release date: | 1983-01-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-Ray Structural Investigation of Leghemoglobin. Vi. Structure of Acetate-Ferrileghemoglobin at a Resolution of 2.0 Angstroms (Russian) Kristallografiya, 25, 1980
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6OIS
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![BU of 6ois by Molmil](/molmil-images/mine/6ois) | CryoEM structure of Arabidopsis DR complex (DMS3-RDM1) | Descriptor: | Protein DEFECTIVE IN MERISTEM SILENCING 3, Protein RDM1 | Authors: | Wongpalee, S.P, Liu, S, Zhou, Z.H, Jacobsen, S.E. | Deposit date: | 2019-04-09 | Release date: | 2019-07-24 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | CryoEM structures of Arabidopsis DDR complexes involved in RNA-directed DNA methylation. Nat Commun, 10, 2019
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6OJ4
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![BU of 6oj4 by Molmil](/molmil-images/mine/6oj4) | In situ structure of rotavirus VP1 RNA-dependent RNA polymerase (DLP) | Descriptor: | Inner capsid protein VP2, RNA-directed RNA polymerase | Authors: | Jenni, S, Salgado, E.N, Herrmann, T, Li, Z, Grant, T, Grigorieff, N, Trapani, S, Estrozi, L.F, Harrison, S.C. | Deposit date: | 2019-04-10 | Release date: | 2019-04-24 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | In situ Structure of Rotavirus VP1 RNA-Dependent RNA Polymerase. J.Mol.Biol., 431, 2019
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1GV6
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![BU of 1gv6 by Molmil](/molmil-images/mine/1gv6) | Solution structure of alfa-L-LNA:DNA duplex | Descriptor: | 5- D(*CP*(ATL)P*GP*CP*(ATL)P*(ATL)P*CP*(ATL)P* GP*C) -3, 5- D(*GP*CP*AP*GP*AP*AP*GP*CP*AP*G) -3 | Authors: | Nielsen, K.M.E, Petersen, M, Haakansson, A.E, Wengel, J, Jacobsen, J.P. | Deposit date: | 2002-02-06 | Release date: | 2002-07-05 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Alfa-L-Lna (Alfa-L-Ribo Configured Locked Nucleic Acid) Recognition of DNA: An NMR Spectroscopic Study Chemistry, 8, 2002
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7UVB
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![BU of 7uvb by Molmil](/molmil-images/mine/7uvb) | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT021601 | Descriptor: | 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde, FORMYL GROUP, Hemoglobin subunit alpha, ... | Authors: | Partridge, J.R, Kaya, E, Xu, Q, Li, Z, Strutt, S.C, Cathers, B.E. | Deposit date: | 2022-04-29 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | GBT021601 improves red blood cell health and the pathophysiology of sickle cell disease in a murine model. Br.J.Haematol., 202, 2023
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7AQJ
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![BU of 7aqj by Molmil](/molmil-images/mine/7aqj) | Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. | Descriptor: | 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione, 3C-like proteinase, Triglycidyl isocyanurate | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-10-22 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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6ODI
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![BU of 6odi by Molmil](/molmil-images/mine/6odi) | Structure of CagY from a cryo-EM reconstruction of a T4SS | Descriptor: | Type IV secretion system apparatus protein CagY | Authors: | Chung, J.M, Sheedlo, M.J, Campbell, A, Sawhney, N, Frick-Cheng, A.E, Lacy, D.B, Cover, T.L, Ohi, M.D. | Deposit date: | 2019-03-26 | Release date: | 2019-07-03 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structure of the Helicobacter pylori Cag type IV secretion system. Elife, 8, 2019
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1LH6
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![BU of 1lh6 by Molmil](/molmil-images/mine/1lh6) | X-RAY STRUCTURAL INVESTIGATION OF LEGHEMOGLOBIN. VI. STRUCTURE OF ACETATE-FERRILEGHEMOGLOBIN AT A RESOLUTION OF 2.0 ANGSTROMS (RUSSIAN) | Descriptor: | LEGHEMOGLOBIN A (NICOTINATE MET), NICOTINIC ACID, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Vainshtein, B.K, Harutyunyan, E.H, Kuranova, I.P, Borisov, V.V, Sosfenov, N.I, Pavlovsky, A.G, Grebenko, A.I, Konareva, N.V. | Deposit date: | 1982-04-23 | Release date: | 1983-01-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-Ray Structural Investigation of Leghemoglobin. Vi. Structure of Acetate-Ferrileghemoglobin at a Resolution of 2.0 Angstroms (Russian) Kristallografiya, 25, 1980
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1H15
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![BU of 1h15 by Molmil](/molmil-images/mine/1h15) | X-ray crystal structure of HLA-DRA1*0101/DRB5*0101 complexed with a peptide from Epstein Barr Virus DNA polymerase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA POLYMERASE, ... | Authors: | Lang, H, Jacobsen, H, Ikemizu, S, Andersson, C, Harlos, K, Madsen, L, Hjorth, P, Sondergaard, L, Svejgaard, A, Wucherpfennig, K, Stuart, D.I, Bell, J.I, Jones, E.Y, Fugger, L. | Deposit date: | 2002-07-02 | Release date: | 2002-10-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | A Functional and Structural Basis for Tcr Cross-Reactivity in Multiple Sclerosis Nat.Immunol., 3, 2002
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5KTN
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![BU of 5ktn by Molmil](/molmil-images/mine/5ktn) | Crystal structure of Pyrococcus horikoshii quinolinate synthase (NadA) with bound dihydroxyacetone phosphate (DHAP) and Fe4S4 cluster | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, AMMONIUM ION, CHLORIDE ION, ... | Authors: | Fenwick, M.K, Ealick, S.E. | Deposit date: | 2016-07-12 | Release date: | 2016-07-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Crystal Structures of the Iron-Sulfur Cluster-Dependent Quinolinate Synthase in Complex with Dihydroxyacetone Phosphate, Iminoaspartate Analogues, and Quinolinate. Biochemistry, 55, 2016
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7UIT
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![BU of 7uit by Molmil](/molmil-images/mine/7uit) | |
6RS4
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![BU of 6rs4 by Molmil](/molmil-images/mine/6rs4) | Structure of tabersonine synthase - an alpha-beta hydrolase from Catharanthus roseus | Descriptor: | 1,2-ETHANEDIOL, Tabersonine synthase | Authors: | Caputi, L, Franke, J, Bussey, K, Farrow, S.C, Curcino Vieira, I.J, Stevenson, C.E.M, Lawson, D.M, O'Connor, S.E. | Deposit date: | 2019-05-21 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids. Nat.Chem.Biol., 16, 2020
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8P67
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![BU of 8p67 by Molmil](/molmil-images/mine/8p67) | Crystal structure of Thermothelomyces thermophila (double mutant EE) in complex with aldotetrauronic acid | Descriptor: | 1,2-ETHANEDIOL, 4-O-methyl-alpha-D-glucopyranuronic acid-(1-2)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose, GH30 family xylanase, ... | Authors: | Dimarogona, M, Pentari, C, Kosinas, C, Topakas, E. | Deposit date: | 2023-05-25 | Release date: | 2024-05-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structural and molecular insights into a bifunctional glycoside hydrolase 30 xylanase specific to glucuronoxylan. Biotechnol.Bioeng., 121, 2024
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5L37
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![BU of 5l37 by Molmil](/molmil-images/mine/5l37) | |
7KFN
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![BU of 7kfn by Molmil](/molmil-images/mine/7kfn) | Structure of Human Adenosine Deaminase Acting on dsRNA (ADAR2) bound to dsRNA containing a 2'-deoxy Benner's Base Z opposite the edited base | Descriptor: | Double-stranded RNA-specific editase 1, Gli1 1W5 23mer RNA, Gli1 8AZ 23mer RNA, ... | Authors: | Wilcox, X.E, Fisher, A.J, Beal, P.A. | Deposit date: | 2020-10-14 | Release date: | 2021-06-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rational Design of RNA Editing Guide Strands: Cytidine Analogs at the Orphan Position. J.Am.Chem.Soc., 143, 2021
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5FZN
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![BU of 5fzn by Molmil](/molmil-images/mine/5fzn) | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1, SULFATE ION, benzenesulfonamide | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | Deposit date: | 2016-03-15 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery. J.Med.Chem., 59, 2016
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