7YQE
 
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4NH8
 | | Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity | | Descriptor: | 2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide, Heat shock protein HSP 90-alpha | | Authors: | Ernst, J.T, Zuccola, H.J. | | Deposit date: | 2013-11-04 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Correlation between chemotype-dependent binding conformations of HSP90 alpha / beta and isoform selectivity-Implications for the structure-based design of HSP90 alpha / beta selective inhibitors for treating neurodegenerative diseases.
Bioorg.Med.Chem.Lett., 24, 2014
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4O04
 | | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | | Descriptor: | 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J. | | Deposit date: | 2013-12-13 | | Release date: | 2014-12-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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4O0B
 | | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | | Descriptor: | 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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4O05
 | | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | | Descriptor: | 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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4O09
 | | Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease | | Descriptor: | 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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7C5G
 | | Crystal Structure of C150S mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli complexed with PO4 at 1.98 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Zhang, L, Liu, M.R, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5N
 | | Crystal Structure of C150A+H177A mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli at 2.0 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5H
 | | Crystal Structure of Glyceraldehyde-3-phosphate dehydrogenase1 from Escherichia coli at 2.09 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5R
 | | Crystal Structure of C150S mutant Glyceraldehyde-3-phosphate dehydrogenase1 from Escherichia coli complexed with BPG at 2.31 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCERALDEHYDE-3-PHOSPHATE, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5I
 | | Crystal Structure of C150A mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli complexed with PO4 at 2.49 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5Q
 | | Crystal Structure of H177A mutant Glyceraldehyde-3-phosphate dehydrogenase1 from Escherichia coli complexed with BPG at 2.13 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCERALDEHYDE-3-PHOSPHATE, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5L
 | | Crystal Structure of C150S mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli at 2.1 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5K
 | | Crystal Structure of C150S mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli complexed with G3P at 2.69 Angstrom resolution | | Descriptor: | 3-PHOSPHOGLYCERIC ACID, GLYCERALDEHYDE-3-PHOSPHATE, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5O
 | | Crystal Structure of H177A mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli complexed with NAD at 1.98 Angstrom resolution. | | Descriptor: | CHLORIDE ION, Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5P
 | | Crystal Structure Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli complexed with G3P at 2.35 Angstrom resolution. | | Descriptor: | CHLORIDE ION, GLYCERALDEHYDE-3-PHOSPHATE, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5J
 | | Crystal Structure of C150A mutant of Glyceraldehyde-3-phosphate dehydrogenase1 from Escherichia coli at 1.98 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C7K
 | | Crystal Structure of Thioacyl-Glyceraldehyde-3-phosphate dehydrogenase 1(GAPDH 1) from Escherichia coli at 1.77 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, ACETONE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-26 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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7C5M
 | | Crystal Structure of C150A+H177A mutant of Glyceraldehyde-3-phosphate-dehydrogenase1 from Escherichia coli complexed with G3P at 1.8 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, 3-PHOSPHOGLYCERIC ACID, GLYCERALDEHYDE-3-PHOSPHATE, ... | | Authors: | Zhang, L, Liu, M.R, Bao, L.Y, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel Structures of Type 1 Glyceraldehyde-3-phosphate Dehydrogenase from Escherichia coli Provide New Insights into the Mechanism of Generation of 1,3-Bisphosphoglyceric Acid.
Biomolecules, 11, 2021
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4O07
 | | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | | Descriptor: | 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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4NH9
 | | Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity | | Descriptor: | 2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide, Endoplasmin | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-11-04 | | Release date: | 2014-01-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Correlation between chemotype-dependent binding conformations of HSP90 alpha / beta and isoform selectivity-Implications for the structure-based design of HSP90 alpha / beta selective inhibitors for treating neurodegenerative diseases.
Bioorg.Med.Chem.Lett., 24, 2014
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4N94
 | | E. coli sliding clamp in complex with 3,4-difluorobenzamide | | Descriptor: | 1,2-ETHANEDIOL, 3,4-difluorobenzamide, CALCIUM ION, ... | | Authors: | Yin, Z, Oakley, A.J. | | Deposit date: | 2013-10-19 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
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4NH7
 | | Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity | | Descriptor: | 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide, GLYCEROL, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J. | | Deposit date: | 2013-11-04 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Correlation between chemotype-dependent binding conformations of HSP90 alpha / beta and isoform selectivity-Implications for the structure-based design of HSP90 alpha / beta selective inhibitors for treating neurodegenerative diseases.
Bioorg.Med.Chem.Lett., 24, 2014
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4N97
 | | E. coli sliding clamp in complex with 5-nitroindole | | Descriptor: | 5-nitro-1H-indole, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yin, Z, Oakley, A.J. | | Deposit date: | 2013-10-19 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
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4N99
 | | E. coli sliding clamp in complex with 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid | | Descriptor: | 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yin, Z, Oakley, A.J. | | Deposit date: | 2013-10-19 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
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