6YUH
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![BU of 6yuh by Molmil](/molmil-images/mine/6yuh) | Crystal structure of SMYD3 with diperodon R enantiomer bound to allosteric site | Descriptor: | Diperodon, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | Authors: | Cederfelt, D, Talibov, V.O, Dobritzsch, D, Danielson, U.H. | Deposit date: | 2020-04-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase. Chembiochem, 22, 2021
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7NDV
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![BU of 7ndv by Molmil](/molmil-images/mine/7ndv) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001888. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[4-(trifluoromethyl)phenoxy]piperidine, Acetylcholine-binding protein, ... | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2021-02-02 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor RSC Advances, 11, 2021
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7NDP
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![BU of 7ndp by Molmil](/molmil-images/mine/7ndp) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001856. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-bromanylspiro[3~{H}-chromene-2,4'-piperidine]-4-one, ... | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2021-02-02 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor. Rsc Adv, 11, 2021
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5AFH
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![BU of 5afh by Molmil](/molmil-images/mine/5afh) | alpha7-AChBP in complex with lobeline | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | Authors: | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor. Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFM
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![BU of 5afm by Molmil](/molmil-images/mine/5afm) | alpha7-AChBP in complex with lobeline and fragment 4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide, ACETYLCHOLINE-BINDING PROTEIN, ... | Authors: | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor. Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFJ
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![BU of 5afj by Molmil](/molmil-images/mine/5afj) | alpha7-AChBP in complex with lobeline and fragment 1 | Descriptor: | (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, ... | Authors: | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor. Proc.Natl.Acad.Sci.USA, 112, 2015
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8P1F
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![BU of 8p1f by Molmil](/molmil-images/mine/8p1f) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001909. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-azanyl-1-phenyl-piperidine-4-carboxylic acid, Acetylcholine-binding protein | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2023-05-12 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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8P22
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![BU of 8p22 by Molmil](/molmil-images/mine/8p22) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with IOTA376. | Descriptor: | 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine, Acetylcholine-binding protein, GLYCEROL, ... | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2023-05-14 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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8P1E
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![BU of 8p1e by Molmil](/molmil-images/mine/8p1e) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001613. | Descriptor: | 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2023-05-11 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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8P11
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![BU of 8p11 by Molmil](/molmil-images/mine/8p11) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL003044. | Descriptor: | 4-(4-chlorophenyl)piperidin-4-ol, Acetylcholine-binding protein, CHLORIDE ION, ... | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2023-05-11 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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5AFN
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![BU of 5afn by Molmil](/molmil-images/mine/5afn) | alpha7-AChBP in complex with lobeline and fragment 5 | Descriptor: | (4R)-4-(2-phenylethyl)pyrrolidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, ... | Authors: | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.149 Å) | Cite: | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor. Proc.Natl.Acad.Sci.USA, 112, 2015
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8Q1T
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![BU of 8q1t by Molmil](/molmil-images/mine/8q1t) | X-ray structure of acetylcholine binding protein (AChBP) in complex with IOTA739 | Descriptor: | 1,10-PHENANTHROLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... | Authors: | Cederfelt, D, Lund, B.A, Boronat, P, Hennig, S, Dobritzsch, D, Danielson, U.H. | Deposit date: | 2023-08-01 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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5AFL
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![BU of 5afl by Molmil](/molmil-images/mine/5afl) | alpha7-AChBP in complex with lobeline and fragment 3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | Authors: | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.385 Å) | Cite: | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor. Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFK
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![BU of 5afk by Molmil](/molmil-images/mine/5afk) | alpha7-AChBP in complex with lobeline and fragment 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | Authors: | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.381 Å) | Cite: | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor. Proc.Natl.Acad.Sci.USA, 112, 2015
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5CYI
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![BU of 5cyi by Molmil](/molmil-images/mine/5cyi) | CDK2/Cyclin A covalent complex with 6-(cyclohexylmethoxy)-N-(4-(vinylsulfonyl)phenyl)-9H-purin-2-amine (NU6300) | Descriptor: | 6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine, Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Anscombe, E, Meschini, E, Vidal, R.M, Martin, M.P, Staunton, D, Geitmann, M, Danielson, U.H, Stanley, W.A, Wang, L.Z, Reuillon, T, Golding, B.T, Cano, C, Newell, D.R, Noble, M.E.M, Wedge, S.R, Endicott, J.A, Griffin, R.J. | Deposit date: | 2015-07-30 | Release date: | 2015-09-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Characterization of an Irreversible Inhibitor of CDK2. Chem.Biol., 22, 2015
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7BJ1
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![BU of 7bj1 by Molmil](/molmil-images/mine/7bj1) | Crystal structure of SMYD3 with diperodon S enantiomer bound to allosteric site | Descriptor: | ACETATE ION, Diperodon (S-enantiomer), GLYCEROL, ... | Authors: | Talibov, V.O, Cederfelt, D, Dobritzsch, D, Danielson, U.H. | Deposit date: | 2021-01-13 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase Chembiochem, 22, 2021
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8BBQ
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![BU of 8bbq by Molmil](/molmil-images/mine/8bbq) | Determination of the structure of active tyrosinase from bacterium Verrucomicrobium spinosum | Descriptor: | COPPER (II) ION, Core tyrosinase, GLYCEROL, ... | Authors: | Fekry, M, Dave, K, Badgujar, D, Aurelius, O, Hamnevik, E, Dobritzsch, D, Danielson, H. | Deposit date: | 2022-10-14 | Release date: | 2023-09-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | The Crystal Structure of Tyrosinase from Verrucomicrobium spinosum Reveals It to Be an Atypical Bacterial Tyrosinase. Biomolecules, 13, 2023
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8BBR
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![BU of 8bbr by Molmil](/molmil-images/mine/8bbr) | Determination of the structure of active tyrosinase from bacterium Verrucomicrobium spinosum | Descriptor: | COPPER (II) ION, Core tyrosinase, SULFATE ION | Authors: | Fekry, M, Dave, K, Badgujar, D, Aurelius, O, Hamnevik, E, Dobritzsch, D, Danielson, H. | Deposit date: | 2022-10-14 | Release date: | 2023-09-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | The Crystal Structure of Tyrosinase from Verrucomicrobium spinosum Reveals It to Be an Atypical Bacterial Tyrosinase. Biomolecules, 13, 2023
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3I5K
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![BU of 3i5k by Molmil](/molmil-images/mine/3i5k) | Crystal structure of the NS5B polymerase from Hepatitis C Virus (HCV) strain JFH1 | Descriptor: | PHOSPHATE ION, RNA-directed RNA polymerase | Authors: | Simister, P.C, Schmitt, M, Lohmann, V, Bressanelli, S. | Deposit date: | 2009-07-05 | Release date: | 2009-09-22 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural and functional analysis of hepatitis C virus strain JFH1 polymerase J.Virol., 83, 2009
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6S35
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![BU of 6s35 by Molmil](/molmil-images/mine/6s35) | LSD1/CoREST1 complex with macrocyclic peptide inhibitor | Descriptor: | ALA-ARG-(D)LYS-MET-GLN-GLU-ALA-ARG-LYS-SER-THR, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | Authors: | Talibov, V.O, Dobritzsch, D. | Deposit date: | 2019-06-24 | Release date: | 2020-02-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1. Acs Omega, 5, 2020
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7BIJ
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![BU of 7bij by Molmil](/molmil-images/mine/7bij) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13 | Descriptor: | (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-01-12 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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2YME
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![BU of 2yme by Molmil](/molmil-images/mine/2yme) | Crystal structure of a mutant binding protein (5HTBP-AChBP) in complex with granisetron | Descriptor: | 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHATE ION, ... | Authors: | Kesters, D, Thompson, A.J, Brams, M, Elk, R.v, Spurny, R, Geitmann, M, Villalgordo, J.M, Guskov, A, Danielson, U.H, Lummis, S.C.R, Smit, A.B, Ulens, C. | Deposit date: | 2012-10-09 | Release date: | 2012-12-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis of Ligand Recognition in 5-Ht3 Receptors. Embo Rep., 14, 2013
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2YMD
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![BU of 2ymd by Molmil](/molmil-images/mine/2ymd) | Crystal structure of a mutant binding protein (5HTBP-AChBP) in complex with serotonin (5-hydroxytryptamine) | Descriptor: | GLYCEROL, PHOSPHATE ION, SEROTONIN, ... | Authors: | Kesters, D, Thompson, A.J, Brams, M, Elk, R.v, Spurny, R, Geitmann, M, Villalgordo, J.M, Guskov, A, Danielson, U.H, Lummis, S.C.R, Smit, A.B, Ulens, C. | Deposit date: | 2012-10-09 | Release date: | 2012-12-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structural Basis of Ligand Recognition in 5-Ht(3) Receptors. Embo Rep., 14, 2013
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7QBB
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![BU of 7qbb by Molmil](/molmil-images/mine/7qbb) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 18 | Descriptor: | 3C-like proteinase nsp5, 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-11-18 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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4BAO
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![BU of 4bao by Molmil](/molmil-images/mine/4bao) | Thrombin in complex with inhibitor | Descriptor: | (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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