6EO8
 
 | | Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor | | 分子名称: | DIMETHYL SULFOXIDE, Hirudin variant-2, N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide, ... | | 著者 | Belviso, B.D, Caliandro, R, Aresta, B.M, De Candia, M, Altomare, C.D. | | 登録日 | 2017-10-09 | | 公開日 | 2017-12-13 | | 最終更新日 | 2019-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | How a beta-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties.
J. Med. Chem., 57, 2014
|
|
1LHC
 | | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROARG-OH | | 分子名称: | AC-(D)PHE-PRO-BOROARG-OH, ALPHA-THROMBIN, HIRUDIN | | 著者 | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | | 登録日 | 1994-12-27 | | 公開日 | 1996-11-08 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Biochemistry, 34, 1995
|
|
2C8W
 | | thrombin inhibitors | | 分子名称: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | | 著者 | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | 登録日 | 2005-12-08 | | 公開日 | 2006-07-04 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
|
|
2ZHQ
 | | Thrombin Inhibition | | 分子名称: | Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-08 | | 公開日 | 2009-01-13 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
|
|
2ZHF
 | | Exploring thrombin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin variant-2, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-04 | | 公開日 | 2009-02-10 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
|
|
1C1V
 | |
1MU6
 | | Crystal Structure of Thrombin in Complex with L-378,622 | | 分子名称: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | 著者 | Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J. | | 登録日 | 2002-09-23 | | 公開日 | 2004-04-06 | | 最終更新日 | 2021-07-21 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
|
|
1MUE
 | | Thrombin-Hirugen-L405,426 | | 分子名称: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | 著者 | Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P. | | 登録日 | 2002-09-23 | | 公開日 | 2004-04-06 | | 最終更新日 | 2013-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
Bioorg.Med.Chem.Lett., 13, 2003
|
|
1HBT
 | |
1HAG
 | | THE ISOMORPHOUS STRUCTURES OF PRETHROMBIN2, HIRUGEN-AND PPACK-THROMBIN: CHANGES ACCOMPANYING ACTIVATION AND EXOSITE BINDING TO THROMBIN | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUGEN, PRETHROMBIN 2 | | 著者 | Tulinsky, A, Vijayalakshmi, J. | | 登録日 | 1994-06-27 | | 公開日 | 1994-12-20 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | The isomorphous structures of prethrombin2, hirugen-, and PPACK-thrombin: changes accompanying activation and exosite binding to thrombin.
Protein Sci., 3, 1994
|
|
1AFE
 | | HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP | | 分子名称: | 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ... | | 著者 | De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P. | | 登録日 | 1997-03-06 | | 公開日 | 1997-12-03 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study.
J.Mol.Biol., 269, 1997
|
|
6T89
 | | Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | | 著者 | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | | 登録日 | 2019-10-24 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
|
|
1DE7
 | |
1AE8
 | | HUMAN ALPHA-THROMBIN INHIBITION BY EOC-D-PHE-PRO-AZALYS-ONP | | 分子名称: | 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ... | | 著者 | De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P. | | 登録日 | 1997-03-06 | | 公開日 | 1997-12-03 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study.
J.Mol.Biol., 269, 1997
|
|
1AD8
 | | COMPLEX OF THROMBIN WITH AND INHIBITOR CONTAINING A NOVEL P1 MOIETY | | 分子名称: | HIRUDIN (53-65) PEPTIDE, SODIUM ION, THROMBIN (LARGE SUBUNIT), ... | | 著者 | Schreuder, H, Tardif, C, Malikayil, J.A. | | 登録日 | 1997-02-24 | | 公開日 | 1997-11-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Molecular design and characterization of an alpha-thrombin inhibitor containing a novel P1 moiety.
Biochemistry, 36, 1997
|
|
1T4V
 | | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | | 分子名称: | Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin | | 著者 | Spurlino, J. | | 登録日 | 2004-04-30 | | 公開日 | 2005-03-22 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
|
|
1IHS
 | |
1QUR
 | |
1D6W
 | | STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | | 分子名称: | (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide, DECAPEPTIDE INHIBITOR, SODIUM ION, ... | | 著者 | Mochalkin, I, Tulinsky, A. | | 登録日 | 1999-10-15 | | 公開日 | 2000-10-25 | | 最終更新日 | 2017-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1.
Acta Crystallogr.,Sect.D, 56, 2000
|
|
1BCU
 | | ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND PROFLAVIN | | 分子名称: | ALPHA-THROMBIN, HIRUGEN, PROFLAVIN | | 著者 | Conti, E, Rivetti, C, Wonacott, A, Brick, P. | | 登録日 | 1998-05-02 | | 公開日 | 1998-10-14 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | X-ray and spectrophotometric studies of the binding of proflavin to the S1 specificity pocket of human alpha-thrombin.
FEBS Lett., 425, 1998
|
|
1MU8
 | | thrombin-hirugen_l-378,650 | | 分子名称: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | 著者 | Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J. | | 登録日 | 2002-09-23 | | 公開日 | 2004-04-06 | | 最終更新日 | 2021-07-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
|
|
6ZUW
 | | Crystal Structure of Thrombin in complex with compound40 | | 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 (2 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
|
|
7ZKM
 | | X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form beta | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate, 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate, ... | | 著者 | Troisi, R, Sica, F. | | 登録日 | 2022-04-13 | | 公開日 | 2022-11-30 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers.
Mol Ther Nucleic Acids, 30, 2022
|
|
1QJ1
 | | Novel Covalent Active Site Thrombin Inhibitors | | 分子名称: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | 著者 | Jhoti, H, Cleasby, A. | | 登録日 | 1999-06-21 | | 公開日 | 2000-06-22 | | 最終更新日 | 2018-05-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999
|
|
1Z8I
 | | Crystal structure of the thrombin mutant G193A bound to PPACK | | 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, SODIUM ION, ... | | 著者 | Bobofchak, K.M, Pineda, A.O, Mathews, F.S, Di Cera, E. | | 登録日 | 2005-03-30 | | 公開日 | 2005-05-17 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Energetic and structural consequences of perturbing Gly-193 in the oxyanion hole of serine proteases
J.Biol.Chem., 280, 2005
|
|
