PDB: 539 件ウェブページステータス検索Chemie searchBIRD

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6Z8X	X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3Leu), which contains leucyl amide in the side chain of Thy3 at N3. 分子名称: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ... 著者 Troisi, R, Timofeev, E.N, Sica, F. 登録日 2020-06-02 公開日 2021-01-27 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.53 Å) 主引用文献 Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12. Mol Ther Nucleic Acids, 23, 2021
6Z8V	X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3L), which contains 1-beta-D-lactopyranosyl residue in the side chain of Thy3 at N3. 分子名称: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ... 著者 Troisi, R, Timofeev, E.N, Sica, F. 登録日 2020-06-02 公開日 2021-01-27 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.58 Å) 主引用文献 Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12. Mol Ther Nucleic Acids, 23, 2021
4THN	THE CRYSTAL STRUCTURE OF ALPHA-THROMBIN-HIRUNORM IV COMPLEX REVEALS A NOVEL SPECIFICITY SITE RECOGNITION MODE. 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUNORM IV 著者 Lombardi, A, De Simone, G, Nastri, F, Galdiero, S, Della Morte, R, Staiano, N, Pedone, C, Bolognesi, M, Pavone, V. 登録日 1998-09-18 公開日 1999-06-15 最終更新日 2023-08-09 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 The crystal structure of alpha-thrombin-hirunorm IV complex reveals a novel specificity site recognition mode. Protein Sci., 8, 1999
3DA9	Crystal structure of thrombin in complex with inhibitor 分子名称: Hirudin peptide, SODIUM ION, Thrombin heavy chain, ... 著者 Xue, Y, Hansson, S.K. 登録日 2008-05-29 公開日 2009-05-19 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Compounds binding to the S2-S3 pockets of thrombin. J.Med.Chem., 52, 2009
4RKJ	Crystal structure of thrombin mutant S195T (free form) 分子名称: GLYCEROL, POTASSIUM ION, Thrombin heavy chain, ... 著者 Pelc, A.L, Chen, Z, Gohara, D.W, Vogt, A.D, Pozzi, N, Di Cera, E. 登録日 2014-10-13 公開日 2015-03-11 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Why ser and not thr brokers catalysis in the trypsin fold. Biochemistry, 54, 2015
3EGK	KNOBLE Inhibitor 分子名称: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... 著者 Baum, B, Heine, A, Klebe, G, Muenzel, M. 登録日 2008-09-10 公開日 2008-09-30 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding Angew.Chem.Int.Ed.Engl., 46, 2007
3EE0	Crystal Structure of the W215A/E217A Mutant of Human Thrombin (space group P2(1)2(1)2(1)) 分子名称: Thrombin heavy chain, Thrombin light chain 著者 Gandhi, P.S, Page, M.J, Chen, Z, Bush-Pelc, L, Di Cera, E. 登録日 2008-09-03 公開日 2009-07-07 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.75 Å) 主引用文献 Molecular Basis for the Kinetic Differences of the W215A/E217A Mutant of Human and Murine Thrombin To be Published
4RN6	Structure of prethrombin-2 mutant s195a bound to the active site inhibitor argatroban 分子名称: (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid, Thrombin heavy chain 著者 Pozzi, N, Chen, Z, Zapata, F, Niu, W, Barranco-Medina, S, Pelc, L.A, Di Cera, E. 登録日 2014-10-23 公開日 2014-11-05 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Autoactivation of thrombin precursors. J.Biol.Chem., 288, 2013
4RKO	Crystal structure of thrombin mutant S195T bound with PPACK 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... 著者 Pelc, A.L, Chen, Z, Gohara, D.W, Vogt, A.D, Pozzi, N, Di Cera, E. 登録日 2014-10-13 公開日 2015-03-11 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.84 Å) 主引用文献 Why ser and not thr brokers catalysis in the trypsin fold. Biochemistry, 54, 2015
3E6P	Crystal structure of human meizothrombin desF1 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO}-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE, Prothrombin, ... 著者 Papaconstantinou, M.E, Gandhi, P, Chen, Z, Bah, A, Di Cera, E. 登録日 2008-08-15 公開日 2008-11-18 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Na(+) binding to meizothrombin desF1. Cell.Mol.Life Sci., 65, 2008
3EQ0	Thrombin Inhibitor 分子名称: (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... 著者 Baum, B, Heine, A, Klebe, G, Steinmetzer, T. 登録日 2008-09-30 公開日 2009-08-18 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.53 Å) 主引用文献 Thrombin Inhibition To be Published
3F68	Thrombin Inhibition 分子名称: Hirudin variant-2, N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Prothrombin, ... 著者 Baum, B, Heine, A, Klebe, G. 登録日 2008-11-05 公開日 2009-10-20 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin. J.Mol.Biol., 391, 2009
4UE7	Thrombin in complex with 1-amidinopiperidine 分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2014-12-16 公開日 2015-08-26 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.129 Å) 主引用文献 Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
4UFF	Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide 分子名称: (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2015-03-16 公開日 2016-01-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
4UD9	Thrombin in complex with 5-chlorothiophene-2-carboxamide 分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-CHLORO-2-THIOPHENECARBOXAMIDE, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2014-12-09 公開日 2015-08-26 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.124 Å) 主引用文献 Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
4UEH	Thrombin in complex with benzamidine 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, GLYCEROL, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2014-12-17 公開日 2015-08-26 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.16 Å) 主引用文献 Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
4UFE	Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide 分子名称: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2015-03-16 公開日 2016-01-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.593 Å) 主引用文献 Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
4UFD	Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine 分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2015-03-16 公開日 2016-01-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.429 Å) 主引用文献 Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
4UFG	Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane 分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2015-03-17 公開日 2016-01-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
4UDW	Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide, GLYCEROL, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2014-12-12 公開日 2015-08-26 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.16 Å) 主引用文献 Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
3DUX	Understanding Thrombin Inhibition 分子名称: 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... 著者 Baum, B, Heine, A, Klebe, G. 登録日 2008-07-18 公開日 2009-06-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
3DHK	Bisphenylic Thrombin Inhibitors 分子名称: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... 著者 Baum, B, Heine, A, Klebe, G. 登録日 2008-06-18 公開日 2009-05-19 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.73 Å) 主引用文献 Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
3D49	Thrombin Inhibition 分子名称: BENZAMIDINE, Hirudin variant-1, SODIUM ION, ... 著者 Baum, B, Heine, A, Klebe, G. 登録日 2008-05-14 公開日 2009-04-14 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Understanding Thrombin Inhibition To be Published
3EDX	Crystal structure of the W215A/E217A mutant of murine thrombin 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Thrombin heavy chain, ... 著者 Gandhi, P.S, Page, M.J, Chen, Z, Bush-pelc, L, Di Cera, E. 登録日 2008-09-03 公開日 2009-07-07 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Molecular Basis for the Kinetic Differences of the W215A/E217A Mutant of Human and Murine Thrombin To be Published
3DD2	Crystal structure of an RNA aptamer bound to human thrombin 分子名称: ACETIC ACID, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, DI(HYDROXYETHYL)ETHER, ... 著者 Long, S.B, Sullenger, B.A. 登録日 2008-06-04 公開日 2008-11-11 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Crystal structure of an RNA aptamer bound to thrombin. Rna, 14, 2008

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