4J6I
 
 | | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform | | Descriptor: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Rouge, L, Wu, P. | | Deposit date: | 2013-02-11 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform.
Bioorg.Med.Chem.Lett., 23, 2013
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3E4C
 | | Procaspase-1 zymogen domain crystal structure | | Descriptor: | Caspase-1, MAGNESIUM ION | | Authors: | Elliott, J.M, Rouge, L, Wiesmann, C, Scheer, J.M. | | Deposit date: | 2008-08-11 | | Release date: | 2008-12-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of procaspase-1 zymogen domain reveals insight into inflammatory caspase autoactivation
J.Biol.Chem., 284, 2009
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5UQV
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5UQX
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6X2J
 | | Structure of human TRPA1 in complex with agonist GNE551 | | Descriptor: | 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide, Transient receptor potential cation channel subfamily A member 1 | | Authors: | Rohou, A, Rouge, L, Chen, H. | | Deposit date: | 2020-05-20 | | Release date: | 2020-11-18 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | A Non-covalent Ligand Reveals Biased Agonism of the TRPA1 Ion Channel.
Neuron, 109, 2021
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6B88
 | | E. coli LepB in complex with GNE0775 ((4S,7S,10S)-10-((S)-4-amino-2-(2-(4-(tert-butyl)phenyl)-4-methylpyrimidine-5-carboxamido)-N-methylbutanamido)-16,26-bis(2-aminoethoxy)-N-(2-iminoethyl)-7-methyl-6,9-dioxo-5,8-diaza-1,2(1,3)-dibenzenacyclodecaphane-4-carboxamide) | | Descriptor: | (8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide, PENTAETHYLENE GLYCOL, Signal peptidase I | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2017-10-05 | | Release date: | 2018-10-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.407 Å) | | Cite: | Optimized arylomycins are a new class of Gram-negative antibiotics.
Nature, 561, 2018
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3UCR
 | | Crystal structure of the immunoreceptor TIGIT IgV domain | | Descriptor: | CHLORIDE ION, T cell immunoreceptor with Ig and ITIM domains | | Authors: | Yin, J.P, Stengel, K.F, Rouge, L, Bazan, J.F, Wiesmann, C. | | Deposit date: | 2011-10-27 | | Release date: | 2012-03-14 | | Last modified: | 2012-04-25 | | Method: | X-RAY DIFFRACTION (2.627 Å) | | Cite: | Structure of TIGIT immunoreceptor bound to poliovirus receptor reveals a cell-cell adhesion and signaling mechanism that requires cis-trans receptor clustering.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4HK2
 | | U7Ub25.2540 | | Descriptor: | SULFATE ION, Ubiquitin | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2012-10-14 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Potent and selective inhibitors of USP7/HAUSP activity by protein conformational stabilization
to be published
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4HJK
 | | U7Ub7 Disulfide variant | | Descriptor: | PHOSPHATE ION, Ubiquitin | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2012-10-12 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.784 Å) | | Cite: | Potent and selective inhibitors of USP7/HAUSP activity by protein conformational stabilization
to be published
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4HLE
 | | Compound 21 (1-alkyl-substituted 1,2,4-triazoles) | | Descriptor: | 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Rouge, L, Wu, P. | | Deposit date: | 2012-10-16 | | Release date: | 2013-01-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 23, 2013
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7JUP
 | | Structure of human TRPA1 in complex with antagonist compound 21 | | Descriptor: | 1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one, Transient receptor potential cation channel subfamily A member 1 | | Authors: | Rohou, A, Rouge, L. | | Deposit date: | 2020-08-20 | | Release date: | 2021-03-31 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Tetrahydrofuran-Based Transient Receptor Potential Ankyrin 1 (TRPA1) Antagonists: Ligand-Based Discovery, Activity in a Rodent Asthma Model, and Mechanism-of-Action via Cryogenic Electron Microscopy.
J.Med.Chem., 64, 2021
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7T4Q
 | | CryoEM structure of the HCMV Pentamer gH/gL/UL128/UL130/UL131A in complex with neutralizing fabs 2C12, 7I13 and 13H11 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein H, Envelope glycoprotein L, ... | | Authors: | Kschonsak, M, Johnson, M.C, Schelling, R, Green, E.M, Rouge, L, Ho, H, Patel, N, Kilic, C, Kraft, E, Arthur, C.P, Rohou, A.L, Comps-Agrar, L, Martinez-Martin, N, Perez, L, Payandeh, J, Ciferri, C. | | Deposit date: | 2021-12-10 | | Release date: | 2022-03-23 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis for HCMV Pentamer receptor recognition and antibody neutralization.
Sci Adv, 8, 2022
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7T4S
 | | CryoEM structure of the HCMV Pentamer gH/gL/UL128/UL130/UL131A in complex with NRP2 and neutralizing fabs 8I21 and 13H11 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Envelope glycoprotein H, ... | | Authors: | Kschonsak, M, Johnson, M.C, Schelling, R, Green, E.M, Rouge, L, Ho, H, Patel, N, Kilic, C, Kraft, E, Arthur, C.P, Rohou, A.L, Comps-Agrar, L, Martinez-Martin, N, Perez, L, Payandeh, J, Ciferri, C. | | Deposit date: | 2021-12-10 | | Release date: | 2022-03-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for HCMV Pentamer receptor recognition and antibody neutralization.
Sci Adv, 8, 2022
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7T4R
 | | CryoEM structure of the HCMV Pentamer gH/gL/UL128/UL130/UL131A in complex with THBD and neutralizing fabs MSL-109 and 13H11 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein H, Envelope glycoprotein L, ... | | Authors: | Kschonsak, M, Johnson, M.C, Schelling, R, Green, E.M, Rouge, L, Ho, H, Patel, N, Kilic, C, Kraft, E, Arthur, C.P, Rohou, A.L, Comps-Agrar, L, Martinez-Martin, N, Perez, L, Payandeh, J, Ciferri, C. | | Deposit date: | 2021-12-10 | | Release date: | 2022-03-23 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural basis for HCMV Pentamer receptor recognition and antibody neutralization.
Sci Adv, 8, 2022
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7LBE
 | | CryoEM structure of the HCMV Trimer gHgLgO in complex with neutralizing fabs 13H11 and MSL-109 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein H, ... | | Authors: | Kschonsak, M, Rouge, L, Arthur, C.P, Hoangdung, H, Patel, N, Kim, I, Johnson, M, Kraft, E, Rohou, A.L, Gill, A, Martinez-Martin, N, Payandeh, J, Ciferri, C. | | Deposit date: | 2021-01-07 | | Release date: | 2021-03-10 | | Last modified: | 2021-03-17 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structures of HCMV Trimer reveal the basis for receptor recognition and cell entry.
Cell, 184, 2021
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7LBG
 | | CryoEM structure of the HCMV Trimer gHgLgO in complex with human Transforming growth factor beta receptor type 3 and neutralizing fabs 13H11 and MSL-109 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein H, ... | | Authors: | Kschonsak, M, Rouge, L, Arthur, C.P, Hoangdung, H, Patel, N, Kim, I, Johnson, M, Kraft, E, Rohou, A.L, Gill, A, Martinez-Martin, N, Payandeh, J, Ciferri, C. | | Deposit date: | 2021-01-07 | | Release date: | 2021-03-10 | | Last modified: | 2021-03-17 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structures of HCMV Trimer reveal the basis for receptor recognition and cell entry.
Cell, 184, 2021
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7LBF
 | | CryoEM structure of the HCMV Trimer gHgLgO in complex with human Platelet-derived growth factor receptor alpha and neutralizing fabs 13H11 and MSL-109 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein H, ... | | Authors: | Kschonsak, M, Rouge, L, Arthur, C.P, Hoangdung, H, Patel, N, Kim, I, Johnson, M, Kraft, E, Rohou, A.L, Gill, A, Martinez-Martin, N, Payandeh, J, Ciferri, C. | | Deposit date: | 2021-01-07 | | Release date: | 2021-03-10 | | Last modified: | 2021-03-17 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structures of HCMV Trimer reveal the basis for receptor recognition and cell entry.
Cell, 184, 2021
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3R1G
 | | Structure Basis of Allosteric Inhibition of BACE1 by an Exosite-Binding Antibody | | Descriptor: | Beta-secretase 1, FAB of YW412.8.31 antibody heavy chain, FAB of YW412.8.31 antibody light chain | | Authors: | Wang, W, Rouge, L, Wu, P, Chiu, C, Chen, Y, Wu, Y, Watts, R.J. | | Deposit date: | 2011-03-10 | | Release date: | 2011-06-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Therapeutic Antibody Targeting BACE1 Inhibits Amyloid-{beta} Production in Vivo.
Sci Transl Med, 3, 2011
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3SOB
 | | The structure of the first YWTD beta propeller domain of LRP6 in complex with a FAB | | Descriptor: | CALCIUM ION, Low-density lipoprotein receptor-related protein 6, antibody heavy chain, ... | | Authors: | Wang, W, Bourhis, E, Tam, C, Zhang, Y, Rouge, L, Wu, Y, Franke, Y, Cochran, A.G. | | Deposit date: | 2011-06-30 | | Release date: | 2011-09-21 | | Last modified: | 2014-05-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Wnt antagonists bind through a short peptide to the first beta-propeller domain of LRP5/6.
Structure, 19, 2011
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3SOQ
 | | The structure of the first YWTD beta propeller domain of LRP6 in complex with a DKK1 peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Dickkopf-related protein 1, ... | | Authors: | Wang, W, Bourhis, E, Zhang, Y, Rouge, L, Wu, Y, Franke, Y, Cochran, A.G. | | Deposit date: | 2011-06-30 | | Release date: | 2011-09-21 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Wnt antagonists bind through a short peptide to the first beta-propeller domain of LRP5/6.
Structure, 19, 2011
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3SOV
 | | The structure of a beta propeller domain in complex with peptide S | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Low-density lipoprotein receptor-related protein 6, ... | | Authors: | Wang, W, Bourhis, E, Zhang, Y, Rouge, L, Wu, Y, Franke, Y, Cochran, A.G. | | Deposit date: | 2011-06-30 | | Release date: | 2011-09-21 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Wnt antagonists bind through a short peptide to the first beta-propeller domain of LRP5/6.
Structure, 19, 2011
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6VJA
 | | Structure of CD20 in complex with rituximab Fab | | Descriptor: | B-lymphocyte antigen CD20, CHOLESTEROL HEMISUCCINATE, Rituximab Fab heavy chain, ... | | Authors: | Rohou, A, Croll, T.I. | | Deposit date: | 2020-01-15 | | Release date: | 2020-02-26 | | Last modified: | 2020-03-25 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of CD20 in complex with the therapeutic monoclonal antibody rituximab.
Science, 367, 2020
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4ZY4
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3TL5
 | | Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer | | Descriptor: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Wiesmann, C. | | Deposit date: | 2011-08-29 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.788 Å) | | Cite: | Discovery of a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor (GDC-0980) for the Treatment of Cancer.
J.Med.Chem., 54, 2011
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3NZU
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