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 | 2024-10-16 | | 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
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1GJ5
 | | SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN | | 分子名称: | 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, SODIUM ION, ... | | 著者 | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | 登録日 | 2001-04-27 | | 公開日 | 2002-04-27 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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2ZDA
 | | Exploring Thrombin S1 pocket | | 分子名称: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2007-11-21 | | 公開日 | 2008-10-28 | | 最終更新日 | 2024-11-06 | | 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
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1C1U
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3R3G
 | | Structure of human thrombin with residues 145-150 of murine thrombin. | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin Heavy Chain, ... | | 著者 | Pozzi, N, Chen, R, Chen, Z, Bah, A, Di Cera, E. | | 登録日 | 2011-03-15 | | 公開日 | 2011-05-11 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Rigidification of the autolysis loop enhances Na(+) binding to thrombin.
Biophys.Chem., 159, 2011
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2ZG0
 | | Exploring thrombin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, Hirudin, SODIUM ION, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-16 | | 公開日 | 2009-01-20 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
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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 | 2024-10-30 | | 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
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2OD3
 | | Human thrombin chimera with human residues 184a, 186, 186a, 186b, 186c and 222 replaced by murine thrombin equivalents. | | 分子名称: | 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, Thrombin heavy chain, ... | | 著者 | Marino, F, Chen, Z, Ergenekan, C.E, Bush, L.A, Mathews, F.S, Di Cera, E. | | 登録日 | 2006-12-21 | | 公開日 | 2007-04-10 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural basis of na+ activation mimicry in murine thrombin.
J.Biol.Chem., 282, 2007
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3QWC
 | | Thrombin Inhibition by Pyridin Derivatives | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-02-28 | | 公開日 | 2012-03-14 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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4CH8
 | | High-salt crystal structure of a thrombin-GpIbalpha peptide complex | | 分子名称: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, GLYCEROL, PLATELET GLYCOPROTEIN IB ALPHA CHAIN, ... | | 著者 | Lechtenberg, B.C, Freund, S.M.V, Huntington, J.A. | | 登録日 | 2013-11-29 | | 公開日 | 2013-12-11 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Gpibalpha Interacts Exclusively with Exosite II of Thrombin
J.Mol.Biol., 426, 2014
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1O5G
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | 分子名称: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, CALCIUM ION, Hirudin IIIB', ... | | 著者 | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | 登録日 | 2003-09-09 | | 公開日 | 2004-09-21 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
J.Mol.Biol., 344, 2004
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1H8I
 | | X-ray crystal structure of human alpha-thrombin with a tripeptide phosphonate inhibitor. | | 分子名称: | HIRUDIN I, N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide, THROMBIN | | 著者 | Skordalakes, E, Dodson, G.G, Green, D, Deadman, J. | | 登録日 | 2001-02-08 | | 公開日 | 2001-03-02 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Inhibition of Human Alpha-Thrombin by a Phosphonate Tripeptide Proceeds Via a Metastable Pentacoordinated Phosphorus Intermediate
J.Mol.Biol., 311, 2001
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1GHW
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | 分子名称: | 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, SODIUM ION, ... | | 著者 | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | 登録日 | 2001-01-22 | | 公開日 | 2002-01-22 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site
J.Mol.Biol., 307, 2001
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4LOY
 | | Crystal Structure Analysis of thrombin in complex with compound D57, 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2- oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1- yl)-3-oxopropyl]amide (SAR107375) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide, Hirudin variant-2, ... | | 著者 | Stehlin-Gaon, C, Bocskei, Z. | | 登録日 | 2013-07-14 | | 公開日 | 2014-06-04 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]amide (SAR107375), a selective and potent orally active dual thrombin and factor Xa inhibitor.
J.Med.Chem., 56, 2013
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1YPK
 | | Thrombin Inhibitor Complex | | 分子名称: | 10-mer peptide from Acety-Hirudin(54-65) sulfated, Prothrombin heavy chain, Prothrombin light chain, ... | | 著者 | Czodrowski, P, Sotriffer, C, Fokkens, J, Heine, A, Klebe, G. | | 登録日 | 2005-01-31 | | 公開日 | 2006-01-17 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | A Simple Protocol To Estimate Differences in Protein Binding Affinity for Enantiomers without Prior Resolution of Racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
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3RMN
 | | Human Thrombin in complex with MI341 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-04-21 | | 公開日 | 2012-04-25 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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1YPJ
 | | Thrombin Inhibitor Complex | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE, Hirudin, Thrombin heavy chain, ... | | 著者 | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | | 登録日 | 2005-01-31 | | 公開日 | 2006-01-17 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
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6ZGO
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2CF9
 | | Complex of recombinant human thrombin with an inhibitor | | 分子名称: | 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | | 著者 | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | | 登録日 | 2006-02-17 | | 公開日 | 2006-06-14 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
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2V3O
 | | Thrombin with 3-cycle with F | | 分子名称: | (2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC ACID, CALCIUM ION, HIRUDIN IIA, ... | | 著者 | Banner, D.W, Wessel, H.P. | | 登録日 | 2007-06-19 | | 公開日 | 2008-06-24 | | 最終更新日 | 2013-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Fluorine in Pharmaceuticals: Looking Beyond Intuition.
Science, 317, 2007
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2V3H
 | | Thrombin with 3-cycle no F | | 分子名称: | (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID, CALCIUM ION, HIRUDIN IIA, ... | | 著者 | Banner, D.W, Obst, U. | | 登録日 | 2007-06-18 | | 公開日 | 2008-06-24 | | 最終更新日 | 2013-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Fluorine in Pharmaceuticals: Looking Beyond Intuition.
Science, 317, 2007
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6ZUN
 | | Crystal Structure of Thrombin in complex with compound20a | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | 著者 | Schafer, M. | | 登録日 | 2020-07-23 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.793 Å) | | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6TKI
 | | Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 12.7keV | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin heavy chain, ... | | 著者 | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | | 登録日 | 2019-11-28 | | 公開日 | 2020-11-04 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
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3DA9
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1TOM
 | | ALPHA-THROMBIN COMPLEXED WITH HIRUGEN | | 分子名称: | ALPHA-THROMBIN, HIRUGEN, METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE | | 著者 | Chen, Z. | | 登録日 | 1996-12-06 | | 公開日 | 1997-03-12 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Synthesis, evaluation, and crystallographic analysis of L-371,912: A potent and selective active-site thrombin inhibitor.
Bioorg.Med.Chem.Lett., 7, 1997
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