1MKW
 
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3U8T
 | | Human thrombin complexed with D-Phe-Pro-D-Arg-Cys | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | | Deposit date: | 2011-10-17 | | Release date: | 2012-04-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | Rational design and characterization of d-phe-pro-d-arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
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6P9U
 | | Crystal structure of human thrombin mutant W215A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prothrombin, ZINC ION | | Authors: | Pelc, L.A, Koester, S.K, Chen, Z, Di Cera, E. | | Deposit date: | 2019-06-10 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Residues W215, E217 and E192 control the allosteric E*-E equilibrium of thrombin.
Sci Rep, 9, 2019
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1MU8
 | | thrombin-hirugen_l-378,650 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2021-07-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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
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3TU7
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5MM6
 | | Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | | Descriptor: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Marca, A, Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-08 | | Release date: | 2017-12-20 | | Last modified: | 2018-06-27 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
to be published
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1MUE
 | | Thrombin-Hirugen-L405,426 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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
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1MU6
 | | Crystal Structure of Thrombin in Complex with L-378,622 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2021-07-21 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | 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
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5JZY
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2016-05-17 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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5NHU
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6PXJ
 | | Crystal structure of human thrombin mutant I16T | | Descriptor: | GLYCEROL, MAGNESIUM ION, Thrombin heavy chain, ... | | Authors: | Stojanovski, B, Chen, Z, Koester, S.K, Pelc, L.A, Di Cera, E. | | Deposit date: | 2019-07-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Role of the I16-D194 ionic interaction in the trypsin fold.
Sci Rep, 9, 2019
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6PX5
 | | CRYSTAL STRUCTURE OF HUMAN MEIZOTHROMBIN DESF1 MUTANT S195A bound with PPACK | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, Prothrombin, ... | | Authors: | Pelc, L.A, Koester, S.K, Chen, Z, Gistover, N, Di Cera, E. | | Deposit date: | 2019-07-24 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Residues W215, E217 and E192 control the allosteric E*-E equilibrium of thrombin.
Sci Rep, 9, 2019
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6BJR
 | | Crystal structure of prothrombin mutant S101C/A470C | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Prothrombin, ... | | Authors: | Chinnaraj, M, Chen, Z, Pelc, L, Grese, Z, Bystranowska, D, Di Cera, E, Pozzi, N. | | Deposit date: | 2017-11-06 | | Release date: | 2018-06-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Structure of prothrombin in the closed form reveals new details on the mechanism of activation.
Sci Rep, 8, 2018
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6PXQ
 | | Crystal structure of human thrombin mutant D194A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Thrombin heavy chain, Thrombin light chain | | Authors: | Stojanovski, B, Chen, Z, Koester, S.K, Pelc, L.A, Di Cera, E. | | Deposit date: | 2019-07-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Role of the I16-D194 ionic interaction in the trypsin fold.
Sci Rep, 9, 2019
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5L6N
 | | Disulfated madanin-thrombin complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prothrombin, SODIUM ION, ... | | Authors: | Ripoll-Rozada, J, Pereira, P.J.B. | | Deposit date: | 2016-05-30 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.627 Å) | | Cite: | Tyrosine sulfation modulates activity of tick-derived thrombin inhibitors.
Nat Chem, 9, 2017
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6CYM
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5LPD
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2016-08-12 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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5LCE
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2016-06-21 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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6C2W
 | | Crystal structure of human prothrombin mutant S101C/A470C | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Prothrombin, ... | | Authors: | Chinnaraj, M, Chen, Z, Pelc, L, Grese, Z, Bystranowska, D, Di Cera, E, Pozzi, N. | | Deposit date: | 2018-01-09 | | Release date: | 2018-02-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (4.12 Å) | | Cite: | Structure of prothrombin in the closed form reveals new details on the mechanism of activation.
Sci Rep, 8, 2018
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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) | | Descriptor: | 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, ... | | Authors: | Stehlin-Gaon, C, Bocskei, Z. | | Deposit date: | 2013-07-14 | | Release date: | 2014-06-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | 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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4LZ1
 | | X-ray structure of the complex between human thrombin and the TBA deletion mutant lacking thymine 12 nucleobase | | Descriptor: | 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, POTASSIUM ION, ... | | Authors: | Pica, A, Russo Krauss, I, Merlino, A, Sica, F. | | Deposit date: | 2013-07-31 | | Release date: | 2014-01-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Dissecting the contribution of thrombin exosite I in the recognition of thrombin binding aptamer.
Febs J., 280, 2013
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4LZ4
 | | X-ray structure of the complex between human thrombin and the TBA deletion mutant lacking thymine 3 nucleobase | | Descriptor: | 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, POTASSIUM ION, ... | | Authors: | Pica, A, Russo Krauss, I, Merlino, A, Sica, F. | | Deposit date: | 2013-07-31 | | Release date: | 2014-01-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Dissecting the contribution of thrombin exosite I in the recognition of thrombin binding aptamer.
Febs J., 280, 2013
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4LXB
 | | Crystal Structure Analysis of thrombin in complex with compound D58 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide, Hirudin variant-1, ... | | Authors: | Stehlin-Gaon, C, Bocskei, Z. | | Deposit date: | 2013-07-29 | | Release date: | 2014-06-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | 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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4MLF
 | | Crystal structure for the complex of thrombin mutant D102N and hirudin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, Hirudin variant-1, ... | | Authors: | Vogt, A.D, Pozzi, N, Chen, Z, Di Cera, E. | | Deposit date: | 2013-09-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Essential role of conformational selection in ligand binding.
Biophys.Chem., 186C, 2014
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4H6T
 | | Crystal structure of prethrombin-2 mutant E14eA/D14lA/E18A/S195A | | Descriptor: | PHOSPHATE ION, Prothrombin | | Authors: | Pozzi, N, Chen, Z, Zapata, F, Pelc, L.A, Di Cera, E. | | Deposit date: | 2012-09-19 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Autoactivation of thrombin precursors.
J.Biol.Chem., 288, 2013
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