5J82
 
 | | Crystal Structure of Hsp90-alpha N-domain in complex 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-isopropyl-N-methyl-benzenesulfonamide | | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-07 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J8U
 | | Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | | Descriptor: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-08 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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4MXE
 | | Human ESCO1 (Eco1/Ctf7 ortholog), acetyltransferase domain in complex with acetyl-CoA | | Descriptor: | ACETYL COENZYME *A, N-acetyltransferase ESCO1 | | Authors: | Karlberg, T, Wisniewska, M, Thorsell, A.G, Kouznetsova, E, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kallas, A, Kraulis, P, Kotenyova, T, Moche, M, Nielsen, T.K, Nordlund, P, Nyman, T, Persson, C, Schutz, P, Svensson, L, Tresaugues, L, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-09-26 | | Release date: | 2015-04-08 | | Last modified: | 2016-05-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Sister Chromatid Cohesion Establishment Factor ESCO1 Operates by Substrate-Assisted Catalysis.
Structure, 24, 2016
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1W87
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7Z5L
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5J80
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6I9J
 | | Human transforming growth factor beta2 in a tetragonal crystal form | | Descriptor: | Transforming growth factor beta-2 proprotein | | Authors: | Gomis-Ruth, F.X, Marino-Puertas, L, del Amo-Maestro, L, Goulas, T. | | Deposit date: | 2018-11-23 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Recombinant production, purification, crystallization, and structure analysis of human transforming growth factor beta 2 in a new conformation.
Sci Rep, 9, 2019
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5J27
 | | HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide | | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-03-29 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J9X
 | | HSP90 in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-11 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J6M
 | | Crystal Structure of Hsp90-alpha N-domain L107 mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-05 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J8M
 | | Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | | Descriptor: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-08 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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4N9G
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6F10
 | | GLIC mutant D88N | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6FDX
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1086 | | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, FORMIC ACID, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-1086
To be published
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6FEB
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1086 | | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-31 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-1086
To be published
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6F12
 | | GLIC mutant E181A | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6F0U
 | | GLIC mutant E35A | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-20 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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4EWO
 | | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | | Deposit date: | 2012-04-27 | | Release date: | 2012-10-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.
Bioorg.Med.Chem.Lett., 22, 2012
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4EXG
 | | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | | Deposit date: | 2012-04-30 | | Release date: | 2012-10-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.
Bioorg.Med.Chem.Lett., 22, 2012
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6F0Z
 | | GLIC mutant D88N | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6F0V
 | | GLIC mutant E82Q | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-20 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6F11
 | | GLIC mutant D86A | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6F0I
 | | GLIC mutant E26A | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-20 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6F0J
 | | GLIC mutant E26A | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-20 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6F13
 | | GLIC mutant E75A | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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