7NP6
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![BU of 7np6 by Molmil](/molmil-images/mine/7np6) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-26 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
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6LDW
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6LDV
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2GVA
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![BU of 2gva by Molmil](/molmil-images/mine/2gva) | REFINED SOLUTION STRUCTURE OF THE TYR 41--> HIS MUTANT OF THE M13 GENE V PROTEIN. A COMPARISON WITH THE CRYSTAL STRUCTURE | Descriptor: | GENE V PROTEIN | Authors: | Folkers, P.J.M, Nilges, M, Folmer, R.H.A, Prompers, J.J, Konings, R.N.H, Hilbers, C.W. | Deposit date: | 1995-07-27 | Release date: | 1995-10-15 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Refined solution structure of the Tyr41-->His mutant of the M13 gene V protein. A comparison with the crystal structure. Eur.J.Biochem., 232, 1995
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2GVB
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![BU of 2gvb by Molmil](/molmil-images/mine/2gvb) | REFINED SOLUTION STRUCTURE OF THE TYR 41--> HIS MUTANT OF THE M13 GENE V PROTEIN. A COMPARISON WITH THE CRYSTAL STRUCTURE | Descriptor: | GENE V PROTEIN | Authors: | Folkers, P.J.M, Nilges, M, Folmer, R.H.A, Prompers, J.J, Konings, R.N.H, Hilbers, C.W. | Deposit date: | 1995-07-27 | Release date: | 1995-10-15 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Refined solution structure of the Tyr41-->His mutant of the M13 gene V protein. A comparison with the crystal structure. Eur.J.Biochem., 232, 1995
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5X08
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![BU of 5x08 by Molmil](/molmil-images/mine/5x08) | Crystal structure of broadly neutralizing anti-HIV-1 antibody 4E10, mutant Npro, with peptide bound | Descriptor: | ACETATE ION, CHLORIDE ION, Envelope glycoprotein gp160, ... | Authors: | Caaveiro, J.M.M, Rujas, E, Nieva, J.L, Tsumoto, K. | Deposit date: | 2017-01-20 | Release date: | 2017-04-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Functional Contacts between MPER and the Anti-HIV-1 Broadly Neutralizing Antibody 4E10 Extend into the Core of the Membrane J. Mol. Biol., 429, 2017
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1MNT
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![BU of 1mnt by Molmil](/molmil-images/mine/1mnt) | SOLUTION STRUCTURE OF DIMERIC MNT REPRESSOR (1-76) | Descriptor: | MNT REPRESSOR | Authors: | Burgering, M.J.M, Boelens, R, Gilbert, D.E, Breg, J.N, Knight, K.L, Sauer, R.T, Kaptein, R. | Deposit date: | 1994-06-28 | Release date: | 1994-09-30 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of dimeric Mnt repressor (1-76). Biochemistry, 33, 1994
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7NPC
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![BU of 7npc by Molmil](/molmil-images/mine/7npc) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-26 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
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7NEC
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![BU of 7nec by Molmil](/molmil-images/mine/7nec) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | Authors: | Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-03 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
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7D5U
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![BU of 7d5u by Molmil](/molmil-images/mine/7d5u) | BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | Descriptor: | Beta-secretase 2, N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, xaperone | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2020-09-28 | Release date: | 2021-03-31 | Last modified: | 2021-04-07 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7D5A
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![BU of 7d5a by Molmil](/molmil-images/mine/7d5a) | Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2020-09-25 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7D2V
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![BU of 7d2v by Molmil](/molmil-images/mine/7d2v) | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2020-09-17 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7D5B
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![BU of 7d5b by Molmil](/molmil-images/mine/7d5b) | BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, CHLORIDE ION, ... | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2020-09-25 | Release date: | 2021-03-31 | Last modified: | 2021-04-07 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7D2X
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![BU of 7d2x by Molmil](/molmil-images/mine/7d2x) | Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2020-09-17 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7CYM
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![BU of 7cym by Molmil](/molmil-images/mine/7cym) | Crystal structure of LI-Cadherin EC1-4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Caaveiro, J.M.M, Yui, A, Tsumoto, K. | Deposit date: | 2020-09-03 | Release date: | 2021-08-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanism of dimerization and structural features of human LI-cadherin. J.Biol.Chem., 297, 2021
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1ENM
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![BU of 1enm by Molmil](/molmil-images/mine/1enm) | UDA TRISACCHARIDE COMPLEX. CRYSTAL STRUCTURE OF URTICA DIOICA AGGLUTININ, A SUPERANTIGEN PRESENTED BY MHC MOLECULES OF CLASS I AND CLASS II | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, AGGLUTININ ISOLECTIN I/AGGLUTININ ISOLECTIN V/ AGGLUTININ ISOLECTIN VI | Authors: | Saul, F.A, Rovira, P, Boulot, G, Van Damme, E.J.M, Peumans, W.J, Truffa-Bachi, P, Bentley, G.A. | Deposit date: | 2000-03-21 | Release date: | 2000-06-21 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of Urtica dioica agglutinin, a superantigen presented by MHC molecules of class I and class II. Structure Fold.Des., 8, 2000
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3VGN
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![BU of 3vgn by Molmil](/molmil-images/mine/3vgn) | Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 3-fluoro-4-nitrophenol | Descriptor: | 3-fluoro-4-nitrophenol, Steroid Delta-isomerase | Authors: | Caaveiro, J.M.M, Pybus, B, Ringe, D, Petsko, G.A, Sigala, P.A. | Deposit date: | 2011-08-16 | Release date: | 2012-08-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Quantitative dissection of hydrogen bond-mediated proton transfer in the ketosteroid isomerase active site Proc.Natl.Acad.Sci.USA, 110, 2013
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3VSY
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6AFB
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![BU of 6afb by Molmil](/molmil-images/mine/6afb) | DJ-1 C106S incubated with isatin | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, ISATIN, ... | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AFL
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![BU of 6afl by Molmil](/molmil-images/mine/6afl) | DJ-1 with compound 15 | Descriptor: | 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AFD
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![BU of 6afd by Molmil](/molmil-images/mine/6afd) | DJ-1 with compound 6 | Descriptor: | 7-methyl-1~{H}-indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AFC
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![BU of 6afc by Molmil](/molmil-images/mine/6afc) | DJ-1 with compound 4 | Descriptor: | 5-fluoranyl-1~{H}-indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AF7
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![BU of 6af7 by Molmil](/molmil-images/mine/6af7) | DJ-1 C106S unbound | Descriptor: | CHLORIDE ION, PENTAETHYLENE GLYCOL, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AFI
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![BU of 6afi by Molmil](/molmil-images/mine/6afi) | DJ-1 with compound 11 | Descriptor: | 1-ethylindole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AF5
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![BU of 6af5 by Molmil](/molmil-images/mine/6af5) | DJ-1 after backsoaking | Descriptor: | CHLORIDE ION, ISATIN, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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