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6ZUU
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BU of 6zuu by Molmil
Crystal structure of Thrombin in complex with compound30
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
Authors:Schafer, M.
Deposit date:2020-07-23
Release date:2020-10-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6ZV7
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BU of 6zv7 by Molmil
Crystal Structure of Thrombin in complex with compound42b
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
Authors:Schafer, M.
Deposit date:2020-07-24
Release date:2020-08-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6ZUN
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BU of 6zun by Molmil
Crystal Structure of Thrombin in complex with compound20a
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
Authors:Schafer, M.
Deposit date:2020-07-23
Release date:2020-08-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.793 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6ZUX
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BU of 6zux by Molmil
Crystal Structure of Thrombin in complex with compound42a
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
Authors:Schafer, M.
Deposit date:2020-07-23
Release date:2020-08-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6TDT
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BU of 6tdt by Molmil
Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ngo, K, Heine, A, Klebe, G.
Deposit date:2019-11-10
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
6TKL
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BU of 6tkl by Molmil
Non-cleavable tsetse thrombin inhibitor in complex with human alpha-thrombin
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin, ...
Authors:Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B.
Deposit date:2019-11-28
Release date:2020-11-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
6T89
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BU of 6t89 by Molmil
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)
Descriptor: 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, ...
Authors:Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O.
Deposit date:2019-10-24
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
6T56
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BU of 6t56 by Molmil
Thrombin in Complex with Benzylamine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZYLAMINE, GLYCEROL, ...
Authors:Ngo, K, Abazi, N, Heine, A, Klebe, G.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Thrombin in Complex with Benzylamine
To Be Published
6TKI
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BU of 6tki by Molmil
Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 12.7keV
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin heavy chain, ...
Authors:Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B.
Deposit date:2019-11-28
Release date:2020-11-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
6T8A
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BU of 6t8a by Molmil
Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ...
Authors:Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O.
Deposit date:2019-10-24
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl-2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)
to be published
6TKG
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BU of 6tkg by Molmil
Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 12keV
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin, ...
Authors:Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B.
Deposit date:2019-11-28
Release date:2020-11-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
6TKJ
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BU of 6tkj by Molmil
Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 7keV
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Thrombin heavy chain, Thrombin light chain, ...
Authors:Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B.
Deposit date:2019-11-28
Release date:2020-11-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
6T57
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BU of 6t57 by Molmil
Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ngo, K, Abazi, N, Heine, A, Klebe, G.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative
To Be Published
6T53
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BU of 6t53 by Molmil
Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative
Descriptor: (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ngo, K, Abazi, N, Heine, A, Klebe, G.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative
To Be Published
6T52
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BU of 6t52 by Molmil
Thrombin in Complex with a D-Phe-Pro-imidazole derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ngo, K, Abazi, N, Heine, A, Klebe, G.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Thrombin in Complex with a D-Phe-Pro-imidazole derivative
To Be Published
6TKH
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BU of 6tkh by Molmil
Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 7keV
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SODIUM ION, ...
Authors:Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B.
Deposit date:2019-11-28
Release date:2020-11-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
6T3Q
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BU of 6t3q by Molmil
Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Ngo, K, Collins, C, Heine, A, Klebe, G.
Deposit date:2019-10-11
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
6T3M
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BU of 6t3m by Molmil
Thrombin in Complex with a D-Phe-Pro-p-phenol derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ...
Authors:Ngo, K, Collins, C, Heine, A, Klebe, G.
Deposit date:2019-10-11
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Thrombin in Complex with a D-Phe-Pro-p-phenol derivative
To Be Published
6T4A
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BU of 6t4a by Molmil
Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Ngo, K, Collins, C, Heine, A, Klebe, G.
Deposit date:2019-10-13
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
6T54
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BU of 6t54 by Molmil
Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ngo, K, Abazi, N, Heine, A, Klebe, G.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative
To Be Published
6T55
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BU of 6t55 by Molmil
Thrombin in Complex with Methylbenzylamine
Descriptor: 1-(4-methylphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Ngo, K, Abazi, N, Heine, A, Klebe, G.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Thrombin in Complex with Methylbenzylamine
To Be Published
6T7H
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BU of 6t7h by Molmil
Crystal structure of Thrombin in complex with macrocycle N14-PR4-A
Descriptor: (14S,17R)-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Angelini, A, Kumar, M.G, Heinis, C, Cendron, L.
Deposit date:2019-10-22
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Macrocycle synthesis strategy based on step-wise "adding and reacting" three components enables screening of large combinatorial libraries.
Chem Sci, 11, 2020
1HUT
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BU of 1hut by Molmil
THE STRUCTURE OF ALPHA-THROMBIN INHIBITED BY A 15-MER SINGLE-STRANDED DNA APTAMER
Descriptor: ALPHA-Thrombin heavy chain, ALPHA-Thrombin light chain, D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide, ...
Authors:Padmanabhan, K, Padmanabhan, K.P, Ferrara, J.D, Sadler, J.E, Tulinsky, A.
Deposit date:1993-05-27
Release date:1994-06-22
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The structure of alpha-thrombin inhibited by a 15-mer single-stranded DNA aptamer.
J.Biol.Chem., 268, 1993
1HRT
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BU of 1hrt by Molmil
THE STRUCTURE OF A COMPLEX OF BOVINE ALPHA-THROMBIN AND RECOMBINANT HIRUDIN AT 2.8 ANGSTROMS RESOLUTION
Descriptor: HIRUDIN, THROMBIN (LARGE SUBUNIT), THROMBIN (SMALL SUBUNIT)
Authors:Vitali, J, Edwards, B.F.P.
Deposit date:1993-02-25
Release date:1994-01-31
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The structure of a complex of bovine alpha-thrombin and recombinant hirudin at 2.8-A resolution.
J.Biol.Chem., 267, 1992
1HXF
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BU of 1hxf by Molmil
HUMAN THROMBIN COMPLEX WITH HIRUDIN VARIANT
Descriptor: HIRUDIN VARIANT, THROMBIN
Authors:Tulinsky, A, Zhang, E.
Deposit date:1996-09-09
Release date:1997-01-27
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The molecular environment of the Na+ binding site of thrombin.
Biophys.Chem., 63, 1997

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