5Q0A
 
 | | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-cyanopyrazin-2-yl)-3-[3-(difluoromethoxy)phenyl]sulfonylurea | | 分子名称: | Fructose-1,6-bisphosphatase 1, N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide | | 著者 | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | | 登録日 | 2017-04-11 | | 公開日 | 2019-01-09 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(5-cyanopyrazin-2-yl)-3-[3-(difluoromethoxy)phenyl]sulfonylurea
To be published
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5PZQ
 | | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid | | 分子名称: | 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid, Fructose-1,6-bisphosphatase 1 | | 著者 | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | | 登録日 | 2017-04-16 | | 公開日 | 2019-01-09 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid
To be published
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5PZW
 | | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea | | 分子名称: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Fructose-1,6-bisphosphatase 1, N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide) | | 著者 | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | | 登録日 | 2017-04-16 | | 公開日 | 2019-01-09 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea
To be published
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5Q07
 | | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-6-morpholin-4-ylpyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea | | 分子名称: | Fructose-1,6-bisphosphatase 1, N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide | | 著者 | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | | 登録日 | 2017-04-16 | | 公開日 | 2019-01-09 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.424 Å) | | 主引用文献 | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(4-bromo-6-morpholin-4-ylpyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea
To be published
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6EZP
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL | | 著者 | Banner, D.W, Benz, J, Kuglstatter, A. | | 登録日 | 2017-11-16 | | 公開日 | 2018-04-11 | | 最終更新日 | 2018-05-09 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EZX
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | | 著者 | Banner, D.W, Benz, J, Kuglstatter, A. | | 登録日 | 2017-11-16 | | 公開日 | 2018-04-11 | | 最終更新日 | 2018-05-09 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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1KLJ
 | | Crystal structure of uninhibited factor VIIa | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, factor VIIa | | 著者 | Sichler, K, Banner, D, D'Arcy, A, Hopfner, K.P, Huber, R, Bode, W, Kresse, G.B, Kopetzki, E, Brandstetter, H. | | 登録日 | 2001-12-12 | | 公開日 | 2002-10-09 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | | 主引用文献 | Crystal structures of uninhibited factor VIIa link its cofactor and substrate-assisted activation to specific interactions.
J.Mol.Biol., 322, 2002
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8PAZ
 | | OXIDIZED NATIVE PSEUDOAZURIN FROM A. FAECALIS | | 分子名称: | COPPER (II) ION, PSEUDOAZURIN | | 著者 | Adman, E.T, Libeu, C.A.P. | | 登録日 | 1997-02-24 | | 公開日 | 1997-08-20 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
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7PAZ
 | | REDUCED MUTANT P80I PSEUDOAZURIN FROM A. FAECALIS | | 分子名称: | COPPER (II) ION, PSEUDOAZURIN | | 著者 | Adman, E.T, Libeu, C.A.P. | | 登録日 | 1997-02-21 | | 公開日 | 1997-08-20 | | 最終更新日 | 2021-11-03 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
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6PAZ
 | | OXIDIZED MUTANT P80I PSEUDOAZURIN FROM A. FAECALIS | | 分子名称: | COPPER (II) ION, PSEUDOAZURIN | | 著者 | Adman, E.T, Libeu, C.A.P. | | 登録日 | 1997-02-21 | | 公開日 | 1997-08-20 | | 最終更新日 | 2021-11-03 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
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6EXO
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | 著者 | Dietzel, U, Kisker, C. | | 登録日 | 2017-11-08 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EX8
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | 分子名称: | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | 著者 | Dietzel, U, Kisker, C. | | 登録日 | 2017-11-07 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EXQ
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | 分子名称: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | 著者 | Dietzel, U, Kisker, C. | | 登録日 | 2017-11-08 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6F06
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | 分子名称: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2017-11-17 | | 公開日 | 2018-04-11 | | 最終更新日 | 2018-05-09 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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3PAZ
 | | REDUCED NATIVE PSEUDOAZURIN FROM A. FAECALIS | | 分子名称: | COPPER (II) ION, PSEUDOAZURIN | | 著者 | Adman, E.T, Libeu, C.A.P. | | 登録日 | 1997-02-20 | | 公開日 | 1997-08-20 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
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5EDE
 | | human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A | | 分子名称: | 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Joseph, C, Rudolph, M.G. | | 登録日 | 2015-10-21 | | 公開日 | 2016-03-09 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5EDH
 | | human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7% | | 分子名称: | 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Rudolph, M.G. | | 登録日 | 2015-10-21 | | 公開日 | 2016-03-09 | | 最終更新日 | 2016-05-25 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5EDI
 | | human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5% | | 分子名称: | 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Rudolph, M.G. | | 登録日 | 2015-10-21 | | 公開日 | 2016-03-09 | | 最終更新日 | 2016-05-25 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5EDC
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5EDG
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5EDB
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5I2R
 | | human PDE10A in complex with 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one | | 分子名称: | 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Koerner, M, Rudolph, M.G. | | 登録日 | 2016-02-09 | | 公開日 | 2016-03-09 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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6DMI
 | | A multiconformer ligand model of 5T5 bound to BACE-1 | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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4PAZ
 | | OXIDIZED MUTANT P80A PSEUDOAZURIN FROM A. FAECALIS | | 分子名称: | COPPER (II) ION, PSEUDOAZURIN | | 著者 | Adman, E.T, Libeu, C.A.P. | | 登録日 | 1997-02-20 | | 公開日 | 1997-08-20 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
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3MNO
 | | Crystal structure of the agonist form of mouse glucocorticoid receptor stabilized by (A611V, F608S) mutations at 1.55A | | 分子名称: | DEXAMETHASONE, GLYCEROL, Glucocorticoid receptor, ... | | 著者 | Schoch, G.A, Seitz, T, Benz, J, Banner, D, Stihle, M, D'Arcy, B, Thoma, R, Sterner, R, Hennig, M, Ruf, A. | | 登録日 | 2010-04-22 | | 公開日 | 2010-09-15 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Enhancing the stability and solubility of the glucocorticoid receptor ligand-binding domain by high-throughput library screening.
J.Mol.Biol., 403, 2010
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