7RGU
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![BU of 7rgu by Molmil](/molmil-images/mine/7rgu) | |
8PPR
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![BU of 8ppr by Molmil](/molmil-images/mine/8ppr) | |
8F0Q
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![BU of 8f0q by Molmil](/molmil-images/mine/8f0q) | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the acylsulfonamide inhibitor GDC-0310 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
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8F0P
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![BU of 8f0p by Molmil](/molmil-images/mine/8f0p) | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-1305 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.2 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
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8F0S
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![BU of 8f0s by Molmil](/molmil-images/mine/8f0s) | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-9296 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
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8F0R
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![BU of 8f0r by Molmil](/molmil-images/mine/8f0r) | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the arylsulfonamide inhibitor GNE-3565 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
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4IQK
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![BU of 4iqk by Molmil](/molmil-images/mine/4iqk) | Crystal structure of cpd 16 bound to Keap1 Kelch domain | Descriptor: | Kelch-like ECH-associated protein 1, N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide) | Authors: | Silvian, L, Marcotte, D. | Deposit date: | 2013-01-11 | Release date: | 2013-05-15 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism. Bioorg.Med.Chem., 21, 2013
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6SXV
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![BU of 6sxv by Molmil](/molmil-images/mine/6sxv) | GH51 a-l-arabinofuranosidase soaked with aziridine inhibitor | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, DI(HYDROXYETHYL)ETHER, GH51 a-l-arabinofuranosidase, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2019-09-26 | Release date: | 2020-02-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.402 Å) | Cite: | Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases. J.Am.Chem.Soc., 142, 2020
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6SXS
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![BU of 6sxs by Molmil](/molmil-images/mine/6sxs) | GH54 a-l-arabinofuranosidase soaked with cyclic sulfate inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | McGregor, N.G.S, Davies, G.J, Nin-Hill, A, Rovira, C. | Deposit date: | 2019-09-26 | Release date: | 2020-02-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases. J.Am.Chem.Soc., 142, 2020
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6T6O
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![BU of 6t6o by Molmil](/molmil-images/mine/6t6o) | Y201W mutant of the orange carotenoid protein from Synechocystis at pH 4.6 | Descriptor: | ASPARAGINE, CHLORIDE ION, GLYCEROL, ... | Authors: | Sluchanko, N.N, Gushchin, I, Botnarevskiy, V.S, Slonimskiy, Y.B, Remeeva, A, Kovalev, K, Stepanov, A.V, Gordeliy, V, Maksimov, E.G. | Deposit date: | 2019-10-18 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Role of hydrogen bond alternation and charge transfer states in photoactivation of the Orange Carotenoid Protein. Commun Biol, 4, 2021
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6SXT
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![BU of 6sxt by Molmil](/molmil-images/mine/6sxt) | GH54 a-l-arabinofuranosidase soaked with aziridine inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | McGregor, N.G.S, Davies, G.J, Nin-Hill, A, Rovira, C. | Deposit date: | 2019-09-26 | Release date: | 2020-02-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.466 Å) | Cite: | Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases. J.Am.Chem.Soc., 142, 2020
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6B0E
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![BU of 6b0e by Molmil](/molmil-images/mine/6b0e) | Crystal structure of Pfs25 in complex with the transmission blocking antibody 1260 | Descriptor: | 1260 antibody, heavy chain, light chain, ... | Authors: | Scally, S.W, McLeod, B, Bosch, A, King, C.R, Julien, J.P. | Deposit date: | 2017-09-14 | Release date: | 2017-11-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Molecular definition of multiple sites of antibody inhibition of malaria transmission-blocking vaccine antigen Pfs25. Nat Commun, 8, 2017
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6B0G
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![BU of 6b0g by Molmil](/molmil-images/mine/6b0g) | Crystal structure of Pfs25 in complex with the transmission blocking antibody 1245 | Descriptor: | 1245 Antibody, Heavy Chain, Light Chain, ... | Authors: | McLeod, B, Scally, S.W, Bosch, A, King, C.R, Julien, J.P. | Deposit date: | 2017-09-14 | Release date: | 2017-11-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular definition of multiple sites of antibody inhibition of malaria transmission-blocking vaccine antigen Pfs25. Nat Commun, 8, 2017
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6T6K
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![BU of 6t6k by Molmil](/molmil-images/mine/6t6k) | Y201W mutant of the orange carotenoid protein from Synechocystis at pH 6.5 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCINE, ... | Authors: | Sluchanko, N.N, Gushchin, I, Botnarevskiy, V.S, Slonimskiy, Y.B, Remeeva, A, Kovalev, K, Stepanov, A.V, Gordeliy, V, Maksimov, E.G. | Deposit date: | 2019-10-18 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Role of hydrogen bond alternation and charge transfer states in photoactivation of the Orange Carotenoid Protein. Commun Biol, 4, 2021
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6T6M
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![BU of 6t6m by Molmil](/molmil-images/mine/6t6m) | Y201W mutant of the orange carotenoid protein from Synechocystis at pH 5.5 | Descriptor: | GLYCEROL, HISTIDINE, Orange carotenoid-binding protein, ... | Authors: | Sluchanko, N.N, Gushchin, I, Botnarevskiy, V.S, Slonimskiy, Y.B, Remeeva, A, Kovalev, K, Stepanov, A.V, Gordeliy, V, Maksimov, E.G. | Deposit date: | 2019-10-18 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Role of hydrogen bond alternation and charge transfer states in photoactivation of the Orange Carotenoid Protein. Commun Biol, 4, 2021
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6AZZ
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![BU of 6azz by Molmil](/molmil-images/mine/6azz) | Crystal structure of Pfs25 in complex with the transmission blocking antibody 1190 | Descriptor: | 1190 antibody, heavy chain, light chain, ... | Authors: | Scally, S.W, McLeod, B, Bosch, A, King, C.R, Julien, J.P. | Deposit date: | 2017-09-13 | Release date: | 2017-11-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Molecular definition of multiple sites of antibody inhibition of malaria transmission-blocking vaccine antigen Pfs25. Nat Commun, 8, 2017
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6B0A
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![BU of 6b0a by Molmil](/molmil-images/mine/6b0a) | Crystal structure of Pfs25 in complex with the transmission blocking antibody 1269 | Descriptor: | 1269 antibody, heavy chain, light chain, ... | Authors: | Scally, S.W, McLeod, B, Bosch, A, King, C.R, Julien, J.P. | Deposit date: | 2017-09-14 | Release date: | 2017-11-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular definition of multiple sites of antibody inhibition of malaria transmission-blocking vaccine antigen Pfs25. Nat Commun, 8, 2017
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6B08
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![BU of 6b08 by Molmil](/molmil-images/mine/6b08) | Crystal structure of Pfs25 in complex with the transmission blocking antibody 1276 | Descriptor: | 1276 antibody, heavy chain, light chain, ... | Authors: | Scally, S.W, McLeod, B, Bosch, A, King, C.R, Julien, J.P. | Deposit date: | 2017-09-14 | Release date: | 2017-11-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular definition of multiple sites of antibody inhibition of malaria transmission-blocking vaccine antigen Pfs25. Nat Commun, 8, 2017
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6B0H
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![BU of 6b0h by Molmil](/molmil-images/mine/6b0h) | Crystal structure of Pfs25 in complex with the transmission blocking antibody 1262 | Descriptor: | 1,2-ETHANEDIOL, 1262 antibody, heavy chain, ... | Authors: | McLeod, B, Scally, S.W, Bosch, A, King, C.R, Julien, J.P. | Deposit date: | 2017-09-14 | Release date: | 2017-11-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Molecular definition of multiple sites of antibody inhibition of malaria transmission-blocking vaccine antigen Pfs25. Nat Commun, 8, 2017
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5ANN
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![BU of 5ann by Molmil](/molmil-images/mine/5ann) | Structure of fructofuranosidase from Xanthophyllomyces dendrorhous | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-FRUCTOFURANOSIDASE, ... | Authors: | Ramirez-Escudero, M, Sanz-Aparicio, J. | Deposit date: | 2015-09-07 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structural Analysis of Beta-Fructofuranosidase from Xanthophyllomyces Dendrorhous Reveals Unique Features and the Crucial Role of N-Glycosylation in Oligomerization and Activity J.Biol.Chem., 291, 2016
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8OME
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![BU of 8ome by Molmil](/molmil-images/mine/8ome) | Crystal structure of hKHK-A in complex with compound-4 | Descriptor: | Ketohexokinase, compound | Authors: | Ebenhoch, R, Pautsch, A. | Deposit date: | 2023-03-31 | Release date: | 2023-09-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallogr D Struct Biol, 79, 2023
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8OMF
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![BU of 8omf by Molmil](/molmil-images/mine/8omf) | Crystal structure of hKHK-C in complex with compound-4 | Descriptor: | Ketohexokinase, SULFATE ION, compound | Authors: | Ebenhoch, R, Pautsch, A. | Deposit date: | 2023-03-31 | Release date: | 2023-09-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallogr D Struct Biol, 79, 2023
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8OMD
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![BU of 8omd by Molmil](/molmil-images/mine/8omd) | Crystal structure of mKHK in complex with compound-4 | Descriptor: | Ketohexokinase, compound | Authors: | Ebenhoch, R, Pautsch, A. | Deposit date: | 2023-03-31 | Release date: | 2023-09-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallogr D Struct Biol, 79, 2023
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8OMG
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![BU of 8omg by Molmil](/molmil-images/mine/8omg) | Crystal structure of mKHK (apo) | Descriptor: | Ketohexokinase | Authors: | Ebenhoch, E, Pautsch, P. | Deposit date: | 2023-03-31 | Release date: | 2023-09-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallogr D Struct Biol, 79, 2023
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8OMK
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![BU of 8omk by Molmil](/molmil-images/mine/8omk) | hKHK-C in complex with ADP & fructose 1-phosphate | Descriptor: | 1-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, Ketohexokinase, ... | Authors: | Ebenhoch, R, Pautsch, A. | Deposit date: | 2023-03-31 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Discovery of BI-9787, a Potent Zwitterionic KHK-Inhibitor with Oral Bioavailability To Be Published
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