7ARF
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![BU of 7arf by Molmil](/molmil-images/mine/7arf) | Structure of SARS-CoV-2 Main Protease bound to thioglucose. | Descriptor: | (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol, 3C-like proteinase, CHLORIDE ION, ... | Authors: | 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: | 2020-10-24 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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7AR6
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![BU of 7ar6 by Molmil](/molmil-images/mine/7ar6) | Structure of apo SARS-CoV-2 Main Protease with large beta angle, space group C2. | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE | Authors: | 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, Andaleeb, H, Werner, N, Falke, S, Hinrichs, W, Alves Franca, B, Schwinzer, M, Brognaro, H, 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, Boger, J, 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: | 2020-10-23 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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7AY7
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![BU of 7ay7 by Molmil](/molmil-images/mine/7ay7) | Structure of SARS-CoV-2 Main Protease bound to Isofloxythepin | Descriptor: | 3C-like proteinase, 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine, DI(HYDROXYETHYL)ETHER, ... | Authors: | Guenther, S, Reinke, P.Y.A, 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, Lane, T.J, Dunkel, I, 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: | 2020-11-11 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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1H4E
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![BU of 1h4e by Molmil](/molmil-images/mine/1h4e) | Biochemical and Structural Analysis of the Molybdenum Cofactor Biosynthesis protein MobA | Descriptor: | CITRIC ACID, LITHIUM ION, MOLYBDOPTERIN-GUANINE DINUCLEOTIDE BIOSYNTHESIS PROTEIN A | Authors: | Guse, A, Stevenson, C.E.M, Kuper, J, Buchanan, G, Schwarz, G, Mendel, R.R, Lawson, D.M, Palmer, T. | Deposit date: | 2003-02-26 | Release date: | 2003-05-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Biochemical and Structural Analysis of the Molybdenum Cofactor Biosynthesis Protein Moba J.Biol.Chem., 278, 2003
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6NVZ
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1H6D
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6ZN8
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![BU of 6zn8 by Molmil](/molmil-images/mine/6zn8) | Crystal structure of the H. influenzae VapXD toxin-antitoxin complex | Descriptor: | Endoribonuclease VapD, VapX | Authors: | Bertelsen, M.B, Senissar, M, Nielsen, M.H, Bisiak, F, Cunha, M.V, Molinaro, A.L, Daines, D.A, Brodersen, D.E. | Deposit date: | 2020-07-06 | Release date: | 2020-11-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.211 Å) | Cite: | Structural Basis for Toxin Inhibition in the VapXD Toxin-Antitoxin System. Structure, 29, 2021
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1H4C
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![BU of 1h4c by Molmil](/molmil-images/mine/1h4c) | Biochemical and Structural Analysis of the Molybdenum Cofactor Biosynthesis protein MobA | Descriptor: | CITRIC ACID, LITHIUM ION, MOLYBDOPTERIN-GUANINE DINUCLEOTIDE BIOSYNTHESIS PROTEIN A | Authors: | Guse, A, Stevenson, C.E.M, Kuper, J, Buchanan, G, Schwarz, G, Mendel, R.R, Lawson, D.M, Palmer, T. | Deposit date: | 2003-02-26 | Release date: | 2003-05-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Biochemical and Structural Analysis of the Molybdenum Cofactor Biosynthesis Protein Moba J.Biol.Chem., 278, 2003
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5WMF
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8OW6
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8FID
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![BU of 8fid by Molmil](/molmil-images/mine/8fid) | Crystal Structure of Erwinia tracheiphila CYP114 in complex with ent-kaurenoic acid (Crystal Form 2) | Descriptor: | (8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Stewart Jr, C.E, Nagel, R. | Deposit date: | 2022-12-16 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Dual factors required for cytochrome-P450-mediated hydrocarbon ring contraction in bacterial gibberellin phytohormone biosynthesis. Proc.Natl.Acad.Sci.USA, 120, 2023
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5ANM
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![BU of 5anm by Molmil](/molmil-images/mine/5anm) | Crystal structure of IgE Fc in complex with a neutralizing antibody | Descriptor: | IG EPSILON CHAIN C REGION, IMMUNOGLOBULIN G, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cohen, E.S, Dobson, C.L, Kack, H, Wang, B, Sims, D.A, Lloyd, C.O, England, E, Rees, D.G, Guo, H, Karagiannis, S.N, O'Brien, S, Persdotter, S, Ekdahl, H, Butler, R, Keyes, F, Oakley, S, Carlsson, M, Briend, E, Wilkinson, T, Anderson, I.K, Monk, P.D, vonWachenfeldt, K, Eriksson, P.O, Gould, H.J, Vaughan, T.J, May, R.D. | Deposit date: | 2015-09-07 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A Novel Ige-Neutralizing Antibody for the Treatment of Severe Uncontrolled Asthma. Mabs, 6, 2015
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1H68
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![BU of 1h68 by Molmil](/molmil-images/mine/1h68) | sensory rhodopsin II | Descriptor: | CHLORIDE ION, RETINAL, SENSORY RHODOPSIN II | Authors: | Royant, A, Nollert, P, Edman, K, Neutze, R, Landau, E.M, Pebay-Peyroula, E, Navarro, J. | Deposit date: | 2001-06-08 | Release date: | 2001-08-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | X-Ray Structure of Sensory Rhodopsin II at 2.1 A Resolution Proc.Natl.Acad.Sci.USA, 98, 2001
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8FIB
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![BU of 8fib by Molmil](/molmil-images/mine/8fib) | Crystal Structure of Erwinia tracheiphila CYP114 | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Stewart Jr, C.E, Nagel, R. | Deposit date: | 2022-12-16 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Dual factors required for cytochrome-P450-mediated hydrocarbon ring contraction in bacterial gibberellin phytohormone biosynthesis. Proc.Natl.Acad.Sci.USA, 120, 2023
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8FZY
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8G2W
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![BU of 8g2w by Molmil](/molmil-images/mine/8g2w) | Cryo-EM structure of 3DVA component 2 of Escherichia coli que-PEC (paused elongation complex) RNA Polymerase minus preQ1 ligand | Descriptor: | DNA (31-MER), DNA (39-MER), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Porta, J.C, Chauvier, A, Deb, I, Ellinger, E, Frank, A.T, Meze, K, Ohi, M.D, Walter, N.G. | Deposit date: | 2023-02-06 | Release date: | 2023-06-21 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structural basis for control of bacterial RNA polymerase pausing by a riboswitch and its ligand. Nat.Struct.Mol.Biol., 30, 2023
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5NBP
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![BU of 5nbp by Molmil](/molmil-images/mine/5nbp) | Bacteroides ovatus mixed linkage glucan PUL (MLGUL) GH16 in complex with G4G4G3G Product | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Glycosyl hydrolase family 16, ... | Authors: | Hemsworth, G.R, Tamura, K, Dejean, G, Rogers, T.E, Pudlo, N.A, Urs, K, Jain, N, Martens, E.C, Brumer, H, Davies, G.J. | Deposit date: | 2017-03-02 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular Mechanism by which Prominent Human Gut Bacteroidetes Utilize Mixed-Linkage Beta-Glucans, Major Health-Promoting Cereal Polysaccharides. Cell Rep, 21, 2017
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5NEL
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![BU of 5nel by Molmil](/molmil-images/mine/5nel) | Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with ThiametG | Descriptor: | (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Andreou, A, Giastas, P, Eliopoulos, E.E. | Deposit date: | 2017-03-10 | Release date: | 2018-02-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.734 Å) | Cite: | Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors. Biochemistry, 57, 2018
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6QQN
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![BU of 6qqn by Molmil](/molmil-images/mine/6qqn) | Tubulin-TH588 complex | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Patterson, J.C, Joughin, B.A, Prota, A.E, Muehlethaler, T, Jonas, O.H, Whitman, M.A, Varmeh, S, Chen, S, Balk, S.P, Steinmetz, M.O, Lauffenburger, D.A, Yaffe, M.B. | Deposit date: | 2019-02-18 | Release date: | 2019-07-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | VISAGE Reveals a Targetable Mitotic Spindle Vulnerability in Cancer Cells. Cell Syst, 9, 2019
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5NBO
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![BU of 5nbo by Molmil](/molmil-images/mine/5nbo) | Bacteroides ovatus mixed linkage glucan PUL (MLGUL) GH16 | Descriptor: | 1,2-ETHANEDIOL, Glycosyl hydrolase family 16 | Authors: | Hemsworth, G.R, Tamura, K, Dejean, G, Rogers, T.E, Pudlo, N.A, Urs, K, Jain, N, Martens, E.C, Brumer, H, Davies, G.J. | Deposit date: | 2017-03-02 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular Mechanism by which Prominent Human Gut Bacteroidetes Utilize Mixed-Linkage Beta-Glucans, Major Health-Promoting Cereal Polysaccharides. Cell Rep, 21, 2017
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5NHH
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![BU of 5nhh by Molmil](/molmil-images/mine/5nhh) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5I73
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![BU of 5i73 by Molmil](/molmil-images/mine/5i73) | X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central and allosteric sites | Descriptor: | (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-AMINOHEXANOIC ACID, ... | Authors: | Coleman, J.A, Green, E.M, Gouaux, E. | Deposit date: | 2016-02-16 | Release date: | 2016-04-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | X-ray structures and mechanism of the human serotonin transporter. Nature, 532, 2016
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5NGU
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![BU of 5ngu by Molmil](/molmil-images/mine/5ngu) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-20 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NII
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![BU of 5nii by Molmil](/molmil-images/mine/5nii) | Crystal structure of the atypical thioredoxin reductase TRi from Desulfovibrio vulgaris Hildenborough | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Valette, O, Tran, T.T.I, Cavazza, C, Caudeville, E, Brasseur, G, Dolla, A, Talla, E, Pieulle, L. | Deposit date: | 2017-03-24 | Release date: | 2017-12-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Biochemical Function, Molecular Structure and Evolution of an Atypical Thioredoxin Reductase from Desulfovibrio vulgaris. Front Microbiol, 8, 2017
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8BIK
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![BU of 8bik by Molmil](/molmil-images/mine/8bik) | Crystal structure of human AMPK heterotrimer in complex with allosteric activator C455 | Descriptor: | (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol, 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, ... | Authors: | Schimpl, M, Mather, K.M, Boland, M.L, Rivers, E.L, Srivastava, A, Hemsley, P, Robinson, J, Wan, P.T, Hansen, J, Read, J.A, Trevaskis, J.L, Smith, D.M. | Deposit date: | 2022-11-02 | Release date: | 2024-05-15 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Direct beta 1/ beta 2 AMPK activation reduces liver steatosis but not fibrosis in a mouse model of non-alcoholic steatohepatitis Biorxiv, 2024
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