7S4G
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![BU of 7s4g by Molmil](/molmil-images/mine/7s4g) | Fab fragment bound to the Cter peptide of Ly6G6D | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Lymphocyte antigen 6 complex locus protein G6d, ... | Authors: | Rouge, L, Lupardus, P. | Deposit date: | 2021-09-08 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel Anti-LY6G6D/CD3 T-Cell-Dependent Bispecific Antibody for the Treatment of Colorectal Cancer. Mol.Cancer Ther., 21, 2022
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5KYD
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6B16
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![BU of 6b16 by Molmil](/molmil-images/mine/6b16) | P21-activated kinase 1 in complex with a 4-azaindole inhibitor | Descriptor: | N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine, SULFATE ION, Serine/threonine-protein kinase PAK 1 | Authors: | Rouge, L, Wang, W. | Deposit date: | 2017-09-16 | Release date: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.285 Å) | Cite: | Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors. Bioorg. Med. Chem. Lett., 26, 2016
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7R9W
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![BU of 7r9w by Molmil](/molmil-images/mine/7r9w) | LC3A in complex with Fragment 1-1 | Descriptor: | 4-phenoxybenzoic acid, GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3A | Authors: | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | Deposit date: | 2021-06-29 | Release date: | 2022-01-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands. Biochemistry, 62, 2023
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7R9Z
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![BU of 7r9z by Molmil](/molmil-images/mine/7r9z) | LC3A in complex with Fragment 2-3 | Descriptor: | (5-fluoro-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A | Authors: | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | Deposit date: | 2021-06-29 | Release date: | 2022-01-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands. Biochemistry, 62, 2023
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7RA0
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![BU of 7ra0 by Molmil](/molmil-images/mine/7ra0) | LC3A in complex with Fragment 2-10 | Descriptor: | (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A | Authors: | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | Deposit date: | 2021-06-29 | Release date: | 2022-01-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands. Biochemistry, 62, 2023
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5BMS
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4ZY6
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4ZY5
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4NNP
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4O0Y
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![BU of 4o0y by Molmil](/molmil-images/mine/4o0y) | Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | Descriptor: | 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol, Serine/threonine-protein kinase PAK 4 | Authors: | Rouge, L, Tam, C, Wang, W. | Deposit date: | 2013-12-14 | Release date: | 2014-02-12 | Last modified: | 2014-02-26 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors. J.Med.Chem., 57, 2014
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4O0R
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4O0V
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4O0X
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![BU of 4o0x by Molmil](/molmil-images/mine/4o0x) | Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | Descriptor: | 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol, Serine/threonine-protein kinase PAK 4 | Authors: | Rouge, L, Tam, C, Wang, W. | Deposit date: | 2013-12-14 | Release date: | 2014-02-12 | Last modified: | 2014-11-05 | Method: | X-RAY DIFFRACTION (2.483 Å) | Cite: | Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors. J.Med.Chem., 57, 2014
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4NNO
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5KYC
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5KYF
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5KYE
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5KYB
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3UDW
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![BU of 3udw by Molmil](/molmil-images/mine/3udw) | Crystal structure of the immunoreceptor TIGIT in complex with Poliovirus receptor (PVR/CD155/necl-5) D1 domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Poliovirus receptor, T cell immunoreceptor with Ig and ITIM domains | Authors: | Rouge, L, Stengel, K.F, Yin, J.P, Bazan, F.J, Wiesmann, C. | Deposit date: | 2011-10-28 | Release date: | 2012-03-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.903 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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5WHC
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![BU of 5whc by Molmil](/molmil-images/mine/5whc) | USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol) | Descriptor: | 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Murray, J.M, Rouge, L. | Deposit date: | 2017-07-16 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.548 Å) | Cite: | Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques. J. Med. Chem., 60, 2017
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6WJ5
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![BU of 6wj5 by Molmil](/molmil-images/mine/6wj5) | Structure of human TRPA1 in complex with inhibitor GDC-0334 | Descriptor: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1 | Authors: | Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H. | Deposit date: | 2020-04-11 | Release date: | 2021-02-17 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment. J.Exp.Med., 218, 2021
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3E4C
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![BU of 3e4c by Molmil](/molmil-images/mine/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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7T4Q
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![BU of 7t4q by Molmil](/molmil-images/mine/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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7T4R
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![BU of 7t4r by Molmil](/molmil-images/mine/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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