6SM8
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![BU of 6sm8 by Molmil](/molmil-images/mine/6sm8) | Human jak1 kinase domain in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile, Tyrosine-protein kinase JAK1 | Authors: | Read, J.A, Steuber, H. | Deposit date: | 2019-08-21 | Release date: | 2020-04-29 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J.Med.Chem., 63, 2020
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8AQM
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![BU of 8aqm by Molmil](/molmil-images/mine/8aqm) | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a) | Descriptor: | 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | Authors: | Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-08-12 | Release date: | 2022-11-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 . J.Med.Chem., 65, 2022
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8AQN
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![BU of 8aqn by Molmil](/molmil-images/mine/8aqn) | Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c) | Descriptor: | 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, CALCIUM ION, GLYCEROL, ... | Authors: | Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-08-12 | Release date: | 2022-11-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 . J.Med.Chem., 65, 2022
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6STB
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![BU of 6stb by Molmil](/molmil-images/mine/6stb) | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein, Q64W mutant | Descriptor: | Major strawberry allergen Fra a 1-2 | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | Deposit date: | 2019-09-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits. J.Agric.Food Chem., 68, 2020
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8AX5
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![BU of 8ax5 by Molmil](/molmil-images/mine/8ax5) | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029881 | Descriptor: | (1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, ... | Authors: | Southall, S.M, Watson, S.P. | Deposit date: | 2022-08-30 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Acs Med.Chem.Lett., 13, 2022
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8AX6
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![BU of 8ax6 by Molmil](/molmil-images/mine/8ax6) | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029882 | Descriptor: | (1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, ... | Authors: | Southall, S.M, Watson, S.P. | Deposit date: | 2022-08-30 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Acs Med.Chem.Lett., 13, 2022
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8AX7
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![BU of 8ax7 by Molmil](/molmil-images/mine/8ax7) | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0031448 | Descriptor: | (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione, ACETATE ION, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, ... | Authors: | Southall, S.M, Watson, S.P. | Deposit date: | 2022-08-30 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Acs Med.Chem.Lett., 13, 2022
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6ST9
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![BU of 6st9 by Molmil](/molmil-images/mine/6st9) | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein, D48R mutant | Descriptor: | CHLORIDE ION, Major strawberry allergen Fra a 1-2 | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | Deposit date: | 2019-09-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits. J.Agric.Food Chem., 68, 2020
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6STA
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![BU of 6sta by Molmil](/molmil-images/mine/6sta) | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein, E46A D48A mutant | Descriptor: | Major strawberry allergen Fra a 1-2 | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | Deposit date: | 2019-09-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits. J.Agric.Food Chem., 68, 2020
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8CYZ
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![BU of 8cyz by Molmil](/molmil-images/mine/8cyz) | Crystal structure of SARS-CoV-2 Mpro with compound C4 | Descriptor: | 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide | Authors: | Worrall, L.J, Lee, J, Strynadka, N.C.J. | Deposit date: | 2022-05-24 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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8CZ7
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![BU of 8cz7 by Molmil](/molmil-images/mine/8cz7) | Crystal structure of SARS-CoV-2 Mpro with compound C2 | Descriptor: | 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide | Authors: | Worrall, L.J, Lee, J, Strynadka, N.C.J. | Deposit date: | 2022-05-24 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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8CYU
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![BU of 8cyu by Molmil](/molmil-images/mine/8cyu) | Crystal structure of SARS-CoV-2 Mpro with compound C5 | Descriptor: | 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide | Authors: | Worrall, L.J, Lee, J, Strynadka, N.C.J. | Deposit date: | 2022-05-24 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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8CZ4
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![BU of 8cz4 by Molmil](/molmil-images/mine/8cz4) | Crystal structure of SARS-CoV-2 Mpro with compound C3 | Descriptor: | 3C-like proteinase, N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide | Authors: | Worrall, L.J, Lee, J, Strynadka, N.C.J. | Deposit date: | 2022-05-24 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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6T90
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![BU of 6t90 by Molmil](/molmil-images/mine/6t90) | OCT4-SOX2-bound nucleosome - SHL-6 | Descriptor: | DNA (146-MER), Green fluorescent protein,POU domain, class 5, ... | Authors: | Michael, A.K, Kempf, G, Cavadini, S, Bunker, R.D, Thoma, N.H. | Deposit date: | 2019-10-25 | Release date: | 2020-05-06 | Last modified: | 2020-07-08 | Method: | ELECTRON MICROSCOPY (3.05 Å) | Cite: | Mechanisms of OCT4-SOX2 motif readout on nucleosomes. Science, 368, 2020
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8ANQ
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![BU of 8anq by Molmil](/molmil-images/mine/8anq) | Crystal structure of the microbial rhodopsin from Sphingomonas paucimobilis (SpaR) | Descriptor: | Bacteriorhodopsin, EICOSANE | Authors: | Kovalev, K, Okhrimenko, I, Marin, E, Gordeliy, V. | Deposit date: | 2022-08-05 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Mirror proteorhodopsins. Commun Chem, 6, 2023
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8B1P
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![BU of 8b1p by Molmil](/molmil-images/mine/8b1p) | Crystal structure of SUDV VP40 CCS mutant | Descriptor: | Matrix protein VP40 | Authors: | Werner, A.-D, Becker, S. | Deposit date: | 2022-09-11 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The C-terminus of Sudan ebolavirus VP40 contains a functionally important CX n C motif, a target for redox modifications. Structure, 31, 2023
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8B3X
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![BU of 8b3x by Molmil](/molmil-images/mine/8b3x) | High resolution crystal structure of dimeric SUDV VP40 | Descriptor: | Matrix protein VP40 | Authors: | Werner, A.-D, Norris, M, Saphire, E.O, Becker, S. | Deposit date: | 2022-09-17 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.531 Å) | Cite: | The C-terminus of Sudan ebolavirus VP40 contains a functionally important CX n C motif, a target for redox modifications. Structure, 31, 2023
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8B1O
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![BU of 8b1o by Molmil](/molmil-images/mine/8b1o) | Crystal structure of SUDV VP40 C314S mutant | Descriptor: | Matrix protein VP40 | Authors: | Werner, A.-D, Becker, S. | Deposit date: | 2022-09-11 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The C-terminus of Sudan ebolavirus VP40 contains a functionally important CX n C motif, a target for redox modifications. Structure, 31, 2023
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8E2M
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![BU of 8e2m by Molmil](/molmil-images/mine/8e2m) | Bruton's tyrosine kinase (BTK) with compound 13 | Descriptor: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide, TRIETHYLENE GLYCOL, Tyrosine-protein kinase BTK | Authors: | Alexander, R, Milligan, C.M. | Deposit date: | 2022-08-15 | Release date: | 2022-11-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 65, 2022
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6T93
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![BU of 6t93 by Molmil](/molmil-images/mine/6t93) | Nucleosome with OCT4-SOX2 motif at SHL-6 | Descriptor: | DNA (153-MER), Histone H2A type 1-B/E, Histone H2B type 1-J, ... | Authors: | Michael, A.K, Kempf, G, Cavadini, S, Bunker, R.D, Thoma, N.H. | Deposit date: | 2019-10-25 | Release date: | 2020-05-06 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.49 Å) | Cite: | Mechanisms of OCT4-SOX2 motif readout on nucleosomes. Science, 368, 2020
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8E5U
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![BU of 8e5u by Molmil](/molmil-images/mine/8e5u) | Co-crystal structure of Chaetomium glucosidase with compound 9 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-22 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E3J
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![BU of 8e3j by Molmil](/molmil-images/mine/8e3j) | Co-crystal structure of Chaetomium glucosidase with compound 4 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-17 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E3P
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![BU of 8e3p by Molmil](/molmil-images/mine/8e3p) | Co-crystal structure of Chaetomium glucosidase with compound 5 | Descriptor: | (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-17 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E4Z
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![BU of 8e4z by Molmil](/molmil-images/mine/8e4z) | Co-crystal structure of Chaetomium glucosidase with compound 8 | Descriptor: | (2R,3R,4R,5S)-1-(6-{[(4P)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-19 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8ECW
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![BU of 8ecw by Molmil](/molmil-images/mine/8ecw) | Co-crystal structure of Chaetomium glucosidase with compound 11 | Descriptor: | (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-02 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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