6Z8W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z8w by Molmil](/molmil-images/mine/6z8w) | X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3G), which contains 1-beta-D-glucopyranosyl 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 (1.73 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
|
|
3DHK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dhk by Molmil](/molmil-images/mine/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
|
|
2ZDA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zda by Molmil](/molmil-images/mine/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 | 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
|
|
1GJ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1gj5 by Molmil](/molmil-images/mine/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 | 2023-11-15 | 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
|
|
3F68
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3f68 by Molmil](/molmil-images/mine/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
|
|
1H8I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1h8i by Molmil](/molmil-images/mine/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 | 2023-12-13 | 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
|
|
1O5G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o5g by Molmil](/molmil-images/mine/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 | 2023-11-15 | 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
|
|
3R3G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r3g by Molmil](/molmil-images/mine/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 | 2023-09-13 | 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
|
|
2OD3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2od3 by Molmil](/molmil-images/mine/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 | 2024-03-13 | 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
|
|
3QWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qwc by Molmil](/molmil-images/mine/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 | 2023-12-06 | 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
|
|
4CH8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ch8 by Molmil](/molmil-images/mine/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 | 2023-12-20 | 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
|
|
1C1U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1c1u by Molmil](/molmil-images/mine/1c1u) | |
2ZG0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zg0 by Molmil](/molmil-images/mine/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 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Exploring thrombin S3 pocket To be Published
|
|
1GHW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ghw by Molmil](/molmil-images/mine/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 | 2023-12-27 | 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
|
|
4LOY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4loy by Molmil](/molmil-images/mine/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
|
|
1YPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ypk by Molmil](/molmil-images/mine/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 | 2017-10-11 | 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
|
|
1YPJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ypj by Molmil](/molmil-images/mine/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 | 2017-10-11 | 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
|
|
3RMN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rmn by Molmil](/molmil-images/mine/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 | 2023-12-06 | 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
|
|
6ZGO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zgo by Molmil](/molmil-images/mine/6zgo) | |
2CF9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2cf9 by Molmil](/molmil-images/mine/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
|
|
2V3O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2v3o by Molmil](/molmil-images/mine/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
|
|
2V3H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2v3h by Molmil](/molmil-images/mine/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
|
|
6ZUN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zun by Molmil](/molmil-images/mine/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 | 2024-05-01 | 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
|
|
4DIH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dih by Molmil](/molmil-images/mine/4dih) | X-ray structure of the complex between human alpha thrombin and thrombin binding aptamer in the presence of sodium ions | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | 著者 | Russo Krauss, I, Merlino, A, Mazzarella, L, Sica, F. | 登録日 | 2012-01-31 | 公開日 | 2012-07-18 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | High-resolution structures of two complexes between thrombin and thrombin-binding aptamer shed light on the role of cations in the aptamer inhibitory activity. Nucleic Acids Res., 40, 2012
|
|
1QBV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1qbv by Molmil](/molmil-images/mine/1qbv) | CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-MIMETIC INHIBITOR | 分子名称: | Hirudin, THROMBIN (HEAVY CHAIN), THROMBIN (LIGHT CHAIN), ... | 著者 | Bone, R, Lu, T, Illig, C.R, Soll, R.M, Spurlino, J.C. | 登録日 | 1999-04-27 | 公開日 | 1999-10-27 | 最終更新日 | 2017-10-04 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structural analysis of thrombin complexed with potent inhibitors incorporating a phenyl group as a peptide mimetic and aminopyridines as guanidine substitutes. J.Med.Chem., 41, 1998
|
|