4N7U
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4N7I
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![BU of 4n7i by Molmil](/molmil-images/mine/4n7i) | Crystal Structure of Intracellular B30.2 Domain of BTN3A1 | Descriptor: | BETA-MERCAPTOETHANOL, Butyrophilin subfamily 3 member A1, CHLORIDE ION, ... | Authors: | Sandstrom, A, Adams, E.J. | Deposit date: | 2013-10-15 | Release date: | 2014-04-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4015 Å) | Cite: | The Intracellular B30.2 Domain of Butyrophilin 3A1 Binds Phosphoantigens to Mediate Activation of Human V gamma 9V delta 2 T Cells. Immunity, 40, 2014
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1ESS
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![BU of 1ess by Molmil](/molmil-images/mine/1ess) | STEROID TETHERED DNA, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | DNA (5'-D(P*CP*AP*GP*C)-3'), DNA (5'-D(P*TP*CP*CP*A)-3'), DNA (5'-D(P*TP*GP*GP*AP*GP*CP*TP*G)-3'), ... | Authors: | Denisov, A, Sandstrom, A, Maltseva, T, Pyshnyi, D, Ivanova, E, Zarytova, V, Chattopadhyaya, J. | Deposit date: | 1997-06-17 | Release date: | 1997-09-17 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The NMR structure of estrone (Es)-tethered tandem DNA duplex: [d(5'pCAGCp3')-Es] + [Es-d(5'pTCCA3')]: d(5'pTGGAGCTG3'). J.Biomol.Struct.Dyn., 15, 1997
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1FOV
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![BU of 1fov by Molmil](/molmil-images/mine/1fov) | GLUTAREDOXIN 3 FROM ESCHERICHIA COLI IN THE FULLY OXIDIZED FORM | Descriptor: | GLUTAREDOXIN 3 | Authors: | Nordstrand, K, Sandstrom, A, Aslund, F, Holmgren, A, Otting, G, Berndt, K.D. | Deposit date: | 2000-08-29 | Release date: | 2000-10-26 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | NMR structure of oxidized glutaredoxin 3 from Escherichia coli. J.Mol.Biol., 303, 2000
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1TAN
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![BU of 1tan by Molmil](/molmil-images/mine/1tan) | TANDEM DNA, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | DNA (5'-D(P*CP*AP*GP*C)-3'), DNA (5'-D(P*TP*CP*CP*A)-3'), DNA (5'-D(P*TP*GP*GP*AP*GP*CP*TP*G)-3') | Authors: | Denisov, A, Sandstrom, A, Maltseva, T, Pyshnyi, D, Ivanova, E, Zarytova, V, Chattopadhyaya, J. | Deposit date: | 1997-06-17 | Release date: | 1997-09-17 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The NMR structure of estrone (Es)-tethered tandem DNA duplex: [d(5'pCAGCp3')-Es] + [Es-d(5'pTCCA3')]: d(5'pTGGAGCTG3'). J.Biomol.Struct.Dyn., 15, 1997
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1DAU
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![BU of 1dau by Molmil](/molmil-images/mine/1dau) | Analog of dickerson-drew DNA dodecamer with 6'-alpha-methyl carbocyclic thymidines, NMR, minimized average structure | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*(T32)P*(T32)P*CP*GP*CP*G)-3') | Authors: | Denisov, A, Bekiroglu, S, Maltseva, T, Sandstrom, A, Altmann, K.-H, Egli, M, Chattopadhyaya, J. | Deposit date: | 1998-01-21 | Release date: | 1998-05-27 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The solution conformation of a carbocyclic analog of the Dickerson-Drew dodecamer: comparison with its own X-ray structure and that of the NMR structure of the native counterpart. J.Biomol.Struct.Dyn., 16, 1998
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2DAU
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![BU of 2dau by Molmil](/molmil-images/mine/2dau) | DICKERSON-DREW DNA DODECAMER, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | Authors: | Denisov, A, Bekiroglu, S, Maltseva, T, Sandstrom, A, Altmann, K.-H, Egli, M, Chattopadhyaya, J. | Deposit date: | 1998-01-20 | Release date: | 1998-05-27 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The solution conformation of a carbocyclic analog of the Dickerson-Drew dodecamer: comparison with its own X-ray structure and that of the NMR structure of the native counterpart. J.Biomol.Struct.Dyn., 16, 1998
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3PGF
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![BU of 3pgf by Molmil](/molmil-images/mine/3pgf) | Crystal structure of maltose bound MBP with a conformationally specific synthetic antigen binder (sAB) | Descriptor: | GLYCEROL, IMIDAZOLE, Maltose-binding periplasmic protein, ... | Authors: | Kossiakoff, A.A, Duguid, E.M, Sandstrom, A. | Deposit date: | 2010-11-01 | Release date: | 2011-03-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Allosteric control of ligand-binding affinity using engineered conformation-specific effector proteins. Nat.Struct.Mol.Biol., 18, 2011
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3GD8
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![BU of 3gd8 by Molmil](/molmil-images/mine/3gd8) | Crystal Structure of Human Aquaporin 4 at 1.8 and its Mechanism of Conductance | Descriptor: | Aquaporin-4, GLYCEROL, octyl beta-D-glucopyranoside | Authors: | Ho, J.D, Yeh, R, Sandstrom, A, Chorny, I, Harries, W.E.C, Robbins, R.A, Miercke, L.J.W, Stroud, R.M, Center for Structures of Membrane Proteins (CSMP) | Deposit date: | 2009-02-23 | Release date: | 2009-03-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of human aquaporin 4 at 1.8 A and its mechanism of conductance. Proc.Natl.Acad.Sci.USA, 106, 2009
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4F9P
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![BU of 4f9p by Molmil](/molmil-images/mine/4f9p) | Crystal Structure of the Human BTN3A1 Ectodomain in Complex with the 103.2 Single Chain Antibody | Descriptor: | 103.2 anti-BTN3A1 antibody fragment, Butyrophilin subfamily 3 member A1 | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | Deposit date: | 2012-05-19 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.519 Å) | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell responses by CD277/Butyrophilin-3 (BTN3A)-specific antibodies J.Biol.Chem., 287, 2012
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4F8Q
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![BU of 4f8q by Molmil](/molmil-images/mine/4f8q) | Crystal Structure of the Human BTN3A2 Ectodomain | Descriptor: | Butyrophilin subfamily 3 member A2 | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | Deposit date: | 2012-05-17 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3789 Å) | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell responses by CD277/Butyrophilin-3 (BTN3A)-specific antibodies J.Biol.Chem., 287, 2012
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4F8T
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![BU of 4f8t by Molmil](/molmil-images/mine/4f8t) | Crystal Structure of the Human BTN3A3 Ectodomain | Descriptor: | Butyrophilin subfamily 3 member A3 | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | Deposit date: | 2012-05-17 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.382 Å) | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell response by CD277/Butryophilin (BTN3A)-specific antibodies J.Biol.Chem., 287, 2012
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4F9L
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![BU of 4f9l by Molmil](/molmil-images/mine/4f9l) | Crystal Structure of the Human BTN3A1 Ectodomain in Complex with the 20.1 Single Chain Antibody | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 20.1 anti-BTN3A1 antibody fragment, Butyrophilin subfamily 3 member A1 | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | Deposit date: | 2012-05-18 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.1404 Å) | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell responses by CD277/Butyrophilin-3 (BTN3A)-specific antibodies J.Biol.Chem., 287, 2012
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4F80
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![BU of 4f80 by Molmil](/molmil-images/mine/4f80) | Crystal Structure of the human BTN3A1 ectodomain | Descriptor: | Butyrophilin subfamily 3 member A1 | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | Deposit date: | 2012-05-16 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.944 Å) | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell responses by CD277/Butyrophilin-3 (BTN3A)-specific antibodies J.Biol.Chem., 287, 2012
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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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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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7NEO
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![BU of 7neo by Molmil](/molmil-images/mine/7neo) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15 | Descriptor: | 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-02-04 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.64 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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7NBT
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![BU of 7nbt by Molmil](/molmil-images/mine/7nbt) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21 | Descriptor: | 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-01-27 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.63 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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7O46
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![BU of 7o46 by Molmil](/molmil-images/mine/7o46) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 | Descriptor: | 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5 | Authors: | Talibov, V.O. | Deposit date: | 2021-04-05 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 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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7B2U
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![BU of 7b2u by Molmil](/molmil-images/mine/7b2u) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1 | Descriptor: | (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-11-27 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 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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7B5Z
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![BU of 7b5z by Molmil](/molmil-images/mine/7b5z) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6 | Descriptor: | 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-12-07 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 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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7B77
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![BU of 7b77 by Molmil](/molmil-images/mine/7b77) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8 | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-12-09 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 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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7AU4
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![BU of 7au4 by Molmil](/molmil-images/mine/7au4) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3 | Descriptor: | (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-11-02 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 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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7B2J
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![BU of 7b2j by Molmil](/molmil-images/mine/7b2j) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5 | Descriptor: | 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | Authors: | Talibov, V.O. | Deposit date: | 2020-11-27 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 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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7PFM
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![BU of 7pfm by Molmil](/molmil-images/mine/7pfm) | A SARS-CoV2 major protease non-covalent ligand structure determined to 2.0 A resolution | Descriptor: | N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide, Replicase polyprotein 1ab | Authors: | Moche, M, Moodie, L, Strandback, E, Nyman, T, Sandstrom, A, Akaberi, D, Lennerstrand, J. | Deposit date: | 2021-08-11 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The SARS-CoV2 major protease (Mpro) in complex with a non-covalent inhibitory ligand at 2 A resolution To Be Published
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