1DPR
| STRUCTURES OF THE APO-AND METAL ION ACTIVATED FORMS OF THE DIPHTHERIA TOX REPRESSOR FROM CORYNEBACTERIUM DIPHTHERIAE | 分子名称: | DIPHTHERIA TOX REPRESSOR | 著者 | Schiering, N, Tao, X, Murphy, J, Petsko, G.A, Ringe, D. | 登録日 | 1995-02-06 | 公開日 | 1995-09-15 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Structures of the apo- and the metal ion-activated forms of the diphtheria tox repressor from Corynebacterium diphtheriae. Proc.Natl.Acad.Sci.USA, 92, 1995
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5JMY
| NEPRILYSIN COMPLEXED WITH LBQ657 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Neprilysin, ... | 著者 | Schiering, N, Wiesmann, C. | 登録日 | 2016-04-29 | 公開日 | 2016-06-15 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure of neprilysin in complex with the active metabolite of sacubitril. Sci Rep, 6, 2016
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1R0P
| Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-Met in complex with the microbial alkaloid K-252a | 分子名称: | Hepatocyte growth factor receptor, K-252A | 著者 | Schiering, N, Knapp, S, Marconi, M, Flocco, M.M, Cui, J, Perego, R, Rusconi, L, Cristiani, C. | 登録日 | 2003-09-22 | 公開日 | 2003-10-07 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-Met and its complex with the microbial alkaloid K-252a Proc.Natl.Acad.Sci.USA, 100, 2003
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1R1W
| CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET | 分子名称: | HEPATOCYTE GROWTH FACTOR RECEPTOR | 著者 | Schiering, N, Knapp, S, Marconi, M, Flocco, M.M, Cui, J, Perego, R, Rusconi, L, Cristiani, C. | 登録日 | 2003-09-25 | 公開日 | 2003-10-07 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-Met and its complex with the microbial alkaloid K-252a Proc.Natl.Acad.Sci.USA, 100, 2003
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4A92
| Full-length HCV NS3-4A protease-helicase in complex with a macrocyclic protease inhibitor. | 分子名称: | (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE, SERINE PROTEASE NS3, ZINC ION | 著者 | Schiering, N, D'Arcy, A, Simic, O, Eder, J, Raman, P, Svergun, D.I, Bodendorf, U. | 登録日 | 2011-11-23 | 公開日 | 2011-12-28 | 最終更新日 | 2019-05-08 | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | 主引用文献 | A Macrocyclic Hcv Ns3/4A Protease Inhibitor Interacts with Protease and Helicase Residues in the Complex with its Full- Length Target. Proc.Natl.Acad.Sci.USA, 108, 2011
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1FYR
| DIMER FORMATION THROUGH DOMAIN SWAPPING IN THE CRYSTAL STRUCTURE OF THE GRB2-SH2 AC-PYVNV COMPLEX | 分子名称: | GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2, HEPATOCYTE GROWTH FACTOR RECEPTOR PEPTIDE | 著者 | Schiering, N, Casale, E, Caccia, P, Giordano, P, Battistini, C. | 登録日 | 2000-10-03 | 公開日 | 2000-12-06 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Dimer formation through domain swapping in the crystal structure of the Grb2-SH2-Ac-pYVNV complex. Biochemistry, 39, 2000
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7Z2I
| TRYPSIN (BOVINE) COMPLEXED WITH compound 4 | 分子名称: | 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Schiering, N, Dalvit, C, Vulpetti, A. | 登録日 | 2022-02-27 | 公開日 | 2022-05-25 | 最終更新日 | 2022-07-20 | 実験手法 | X-RAY DIFFRACTION (1.09 Å) | 主引用文献 | Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts. Chemmedchem, 17, 2022
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7Z25
| TRYPSIN (BOVINE) COMPLEXED WITH compound 12 | 分子名称: | 2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Schiering, N, Dalvit, C, Vulpetti, A. | 登録日 | 2022-02-25 | 公開日 | 2022-05-25 | 最終更新日 | 2022-07-20 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts. Chemmedchem, 17, 2022
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2FP7
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2FOM
| Dengue Virus NS2B/NS3 Protease | 分子名称: | CHLORIDE ION, GLYCEROL, polyprotein | 著者 | Schiering, N, Kroemer, M, Renatus, M, Erbel, P, D'Arcy, A. | 登録日 | 2006-01-13 | 公開日 | 2006-03-07 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus. Nat.Struct.Mol.Biol., 13, 2006
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4Q1N
| Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors | 分子名称: | (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Schiering, N, D'Arcy, A, Irie, O, Yokokawa, F. | 登録日 | 2014-04-04 | 公開日 | 2014-08-06 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors. ACS Med Chem Lett, 5, 2014
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5LH4
| Trypsin inhibitors for the treatment of pancreatitis - cpd 1 | 分子名称: | (2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | 著者 | Schiering, N, D'Arcy, A, Skaanderup, P, Simic, O, Brandl, T, Woelcke, J. | 登録日 | 2016-07-08 | 公開日 | 2018-01-17 | 最終更新日 | 2019-10-16 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | Trypsin inhibitors for the treatment of pancreatitis. Bioorg. Med. Chem. Lett., 26, 2016
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5LGO
| Trypsin inhibitors for the treatment of pancreatitis - cpd 15 | 分子名称: | (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | 著者 | Schiering, N, D'Arcy, A. | 登録日 | 2016-07-07 | 公開日 | 2016-08-10 | 最終更新日 | 2019-10-16 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Trypsin inhibitors for the treatment of pancreatitis. Bioorg.Med.Chem.Lett., 26, 2016
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5LH8
| Trypsin inhibitors for the treatment of pancreatitis - cpd 8 | 分子名称: | (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | 著者 | Schiering, N, D'Arcy, A, Skaanderup, P, Simic, O, Brandl, T, Woelcke, J. | 登録日 | 2016-07-08 | 公開日 | 2016-08-10 | 最終更新日 | 2019-10-16 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Trypsin inhibitors for the treatment of pancreatitis. Bioorg.Med.Chem.Lett., 26, 2016
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3NK8
| Trypsin in complex with fluorine-containing fragment | 分子名称: | 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one, CALCIUM ION, Cationic trypsin, ... | 著者 | Schiering, N, Vulpetti, A, Dalvit, C. | 登録日 | 2010-06-18 | 公開日 | 2010-11-10 | 最終更新日 | 2017-11-08 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments. Proteins, 78, 2010
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3NKK
| Trypsin in complex with fluorine containing fragment | 分子名称: | 3-fluoro-4-methylbenzenecarboximidamide, CALCIUM ION, Cationic trypsin, ... | 著者 | Schiering, N, Vulpetti, A, Dalvit, C. | 登録日 | 2010-06-20 | 公開日 | 2010-11-10 | 最終更新日 | 2017-11-08 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments. Proteins, 78, 2010
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6R8X
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6THP
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2TDX
| DIPHTHERIA TOX REPRESSOR (C102D MUTANT) COMPLEXED WITH NICKEL | 分子名称: | DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION | 著者 | White, A, Ding, X, Zheng, H, Schiering, N, Ringe, D, Murphy, J.R. | 登録日 | 1998-06-22 | 公開日 | 1998-10-14 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex. Nature, 394, 1998
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6TS5
| Coagulation factor XI protease domain in complex with active site inhibitor | 分子名称: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | 著者 | Renatus, M, Schiering, N. | 登録日 | 2019-12-20 | 公開日 | 2020-07-08 | 最終更新日 | 2020-08-26 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6TS6
| Coagulation factor XI protease domain in complex with active site inhibitor | 分子名称: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | 著者 | Renatus, M, Schiering, N. | 登録日 | 2019-12-20 | 公開日 | 2020-07-08 | 最終更新日 | 2020-08-26 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6TS4
| Coagulation factor XI protease domain in complex with active site inhibitor | 分子名称: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | 著者 | Renatus, M, Schiering, N. | 登録日 | 2019-12-19 | 公開日 | 2020-07-08 | 最終更新日 | 2020-08-26 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6TS7
| Coagulation factor XI protease domain in complex with active site inhibitor | 分子名称: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI | 著者 | Renatus, M, Schiering, N. | 登録日 | 2019-12-20 | 公開日 | 2020-07-08 | 最終更新日 | 2020-08-26 | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6YN9
| MALT1(329-728) in complex with a sulfonamide containing compound | 分子名称: | 5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | 著者 | Renatus, M. | 登録日 | 2020-04-11 | 公開日 | 2020-06-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.558 Å) | 主引用文献 | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity Advanced Therapeutics, 3, 2020
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6YN8
| Human MALT1(334-719) in complex with a tetrazole containing compound | 分子名称: | 3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | 著者 | Renatus, M. | 登録日 | 2020-04-11 | 公開日 | 2020-06-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (3.052 Å) | 主引用文献 | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity Advanced Therapeutics, 3, 2020
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