6SY3
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![BU of 6sy3 by Molmil](/molmil-images/mine/6sy3) | Cationic Trypsin in Complex with a D-DiPhe-Pro-pyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-09-27 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 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
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6T5W
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![BU of 6t5w by Molmil](/molmil-images/mine/6t5w) | Cationic Trypsin in Complex with a D-Phe-Pro-p-aminopyridine Derivative (cocrystallizaton at 291 K) | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-10-17 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.13 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
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6GWE
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![BU of 6gwe by Molmil](/molmil-images/mine/6gwe) | Crystal structure of Thrombin bound to P2 macrocycle | Descriptor: | (10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cendron, L, Angelini, A, Kale, S.S, Bergeron-Brlek, M, Wu, Y, Heinis, C. | Deposit date: | 2018-06-23 | Release date: | 2019-09-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Thiol-to-amine cyclization reaction enables screening of large libraries of macrocyclic compounds and the generation of sub-kilodalton ligands. Sci Adv, 5, 2019
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5MJX
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![BU of 5mjx by Molmil](/molmil-images/mine/5mjx) | 2'F-ANA/DNA Chimeric TBA Quadruplex structure | Descriptor: | DNA (5'-D(*GP*GP*(FT)P*TP*GP*GP*TP*GP*TP*GP*GP*TP*TP*GP*G)-3') | Authors: | Lietard, J, Abou Assi, H, Gomez-Pinto, I, Gonzalez, C, Somoza, M.M, Damha, M.J. | Deposit date: | 2016-12-02 | Release date: | 2017-02-01 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Mapping the affinity landscape of Thrombin-binding aptamers on 2 F-ANA/DNA chimeric G-Quadruplex microarrays. Nucleic Acids Res., 45, 2017
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1MTS
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![BU of 1mts by Molmil](/molmil-images/mine/1mts) | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | Descriptor: | (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID, CALCIUM ION, TRYPSIN | Authors: | Stubbs, M.T. | Deposit date: | 1997-05-16 | Release date: | 1997-08-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of factor Xa specific inhibitors in complex with trypsin: structural grounds for inhibition of factor Xa and selectivity against thrombin. FEBS Lett., 375, 1995
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6T7H
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![BU of 6t7h by Molmil](/molmil-images/mine/6t7h) | 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
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1MTU
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![BU of 1mtu by Molmil](/molmil-images/mine/1mtu) | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | Descriptor: | (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID, CALCIUM ION, TRYPSIN | Authors: | Stubbs, M.T. | Deposit date: | 1997-05-16 | Release date: | 1997-11-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of factor Xa specific inhibitors in complex with trypsin: structural grounds for inhibition of factor Xa and selectivity against thrombin. FEBS Lett., 375, 1995
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1MTW
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![BU of 1mtw by Molmil](/molmil-images/mine/1mtw) | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | Descriptor: | (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid, CALCIUM ION, TRYPSIN | Authors: | Stubbs, M.T. | Deposit date: | 1997-05-16 | Release date: | 1997-11-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of factor Xa specific inhibitors in complex with trypsin: structural grounds for inhibition of factor Xa and selectivity against thrombin. FEBS Lett., 375, 1995
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1MTV
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![BU of 1mtv by Molmil](/molmil-images/mine/1mtv) | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | Descriptor: | (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID, CALCIUM ION, TRYPSIN | Authors: | Stubbs, M.T. | Deposit date: | 1997-05-16 | Release date: | 1997-11-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of factor Xa specific inhibitors in complex with trypsin: structural grounds for inhibition of factor Xa and selectivity against thrombin. FEBS Lett., 375, 1995
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6Z48
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![BU of 6z48 by Molmil](/molmil-images/mine/6z48) | Crystal structure of Thrombin in complex with macrocycle X1vE | Descriptor: | 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide, SODIUM ION, Thrombin heavy chain, ... | Authors: | Angelini, A, Habeshian, S, Heinis, C, Cendron, L. | Deposit date: | 2020-05-23 | Release date: | 2022-06-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Synthesis and direct assay of large macrocycle diversities by combinatorial late-stage modification at picomole scale. Nat Commun, 13, 2022
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8EF4
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![BU of 8ef4 by Molmil](/molmil-images/mine/8ef4) | |
4DY0
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![BU of 4dy0 by Molmil](/molmil-images/mine/4dy0) | Crystal structure of native protease nexin-1 with heparin | Descriptor: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, GLYCEROL, Glia-derived nexin, ... | Authors: | Huntington, J.A, Li, W. | Deposit date: | 2012-02-28 | Release date: | 2012-08-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structures of protease nexin-1 in complex with heparin and thrombin suggest a 2-step recognition mechanism. Blood, 120, 2012
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3S7H
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![BU of 3s7h by Molmil](/molmil-images/mine/3s7h) | Structure of thrombin mutant Y225P in the E* form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin | Authors: | Niu, W, Chen, Z, Gandhi, P, Vogt, A, Pozzi, N, Pele, L.A, Zapata, F, Di Cera, E. | Deposit date: | 2011-05-26 | Release date: | 2011-07-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallographic and Kinetic Evidence of Allostery in a Trypsin-like Protease. Biochemistry, 50, 2011
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5ZEQ
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![BU of 5zeq by Molmil](/molmil-images/mine/5zeq) | Carboxypeptidase B in complex with DD28 | Descriptor: | (2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid, CACODYLATE ION, Carboxypeptidase B, ... | Authors: | Itoh, T, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-02-27 | Release date: | 2018-06-20 | Last modified: | 2018-07-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for the selective inhibition of activated thrombin-activatable fibrinolysis inhibitor (TAFIa) by a selenium-containing inhibitor with chloro-aminopyridine as a basic group Bioorg. Med. Chem. Lett., 28, 2018
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5LRK
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![BU of 5lrk by Molmil](/molmil-images/mine/5lrk) | Crystal structure of the porcine carboxypeptidase B - Anabaenopeptin F complex | Descriptor: | Anabaenopeptin F, Carboxypeptidase B, ZINC ION | Authors: | Schreuder, H, Liesum, A, Loenze, P. | Deposit date: | 2016-08-19 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Isolation, Co-Crystallization and Structure-Based Characterization of Anabaenopeptins as Highly Potent Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa). Sci Rep, 6, 2016
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5LRJ
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![BU of 5lrj by Molmil](/molmil-images/mine/5lrj) | Crystal structure of the porcine carboxypeptidase B - Anabaenopeptin C complex | Descriptor: | Anabaenopeptin C, Carboxypeptidase B, ZINC ION | Authors: | Schreuder, H, Liesum, A, Loenze, P. | Deposit date: | 2016-08-19 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Isolation, Co-Crystallization and Structure-Based Characterization of Anabaenopeptins as Highly Potent Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa). Sci Rep, 6, 2016
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5LRG
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![BU of 5lrg by Molmil](/molmil-images/mine/5lrg) | Crystal structure of the porcine carboxypeptidase B - Anabaenopeptin B complex | Descriptor: | Anabaenopeptin B, Carboxypeptidase B, ZINC ION | Authors: | Schreuder, H, Liesum, A, Loenze, P. | Deposit date: | 2016-08-19 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Isolation, Co-Crystallization and Structure-Based Characterization of Anabaenopeptins as Highly Potent Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa). Sci Rep, 6, 2016
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2THF
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![BU of 2thf by Molmil](/molmil-images/mine/2thf) | STRUCTURE OF HUMAN ALPHA-THROMBIN Y225F MUTANT BOUND TO D-PHE-PRO-ARG-CHLOROMETHYLKETONE | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, SODIUM ION, THROMBIN HEAVY CHAIN, ... | Authors: | Caccia, S, Futterer, K, Di Cera, E, Waksman, G. | Deposit date: | 1999-01-26 | Release date: | 1999-03-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unexpected crucial role of residue 225 in serine proteases. Proc.Natl.Acad.Sci.USA, 96, 1999
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1QDI
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![BU of 1qdi by Molmil](/molmil-images/mine/1qdi) | THE NMR STUDY OF DNA QUADRUPLEX STRUCTURE, (12MER) DNA | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3') | Authors: | Marathias, V.M, Wang, K.Y, Kumar, S, Swaminathan, S, Bolton, P.H. | Deposit date: | 1996-04-11 | Release date: | 1996-11-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Determination of the number and location of the manganese binding sites of DNA quadruplexes in solution by EPR and NMR in the presence and absence of thrombin. J.Mol.Biol., 260, 1996
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1QDK
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![BU of 1qdk by Molmil](/molmil-images/mine/1qdk) | THE NMR STUDY OF DNA QUADRUPLEX STRUCTURE, (12MER) DNA | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3'), MANGANESE (II) ION | Authors: | Marathias, V.M, Wang, K.Y, Kumar, S, Swaminathan, S, Bolton, P.H. | Deposit date: | 1996-04-11 | Release date: | 1996-11-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Determination of the number and location of the manganese binding sites of DNA quadruplexes in solution by EPR and NMR in the presence and absence of thrombin. J.Mol.Biol., 260, 1996
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1QDF
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![BU of 1qdf by Molmil](/molmil-images/mine/1qdf) | THE NMR STUDY OF DNA QUADRUPLEX STRUCTURE, APTAMER (15MER) DNA | Descriptor: | DNA (5'-D(*GP*GP*TP*TP*GP*GP*TP*GP*TP*GP*GP*TP*TP*GP*G)-3') | Authors: | Marathias, V.M, Wang, K.Y, Kumar, S, Swaminathan, S, Bolton, P.H. | Deposit date: | 1996-04-11 | Release date: | 1996-11-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Determination of the number and location of the manganese binding sites of DNA quadruplexes in solution by EPR and NMR in the presence and absence of thrombin. J.Mol.Biol., 260, 1996
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1QDH
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![BU of 1qdh by Molmil](/molmil-images/mine/1qdh) | THE NMR STUDY OF DNA QUADRUPLEX STRUCTURE, APTAMER (15MER) DNA | Descriptor: | DNA (5'-D(*GP*GP*TP*TP*GP*GP*TP*GP*TP*GP*GP*TP*TP*GP*G)-3'), MANGANESE (II) ION | Authors: | Marathias, V.M, Wang, K.Y, Kumar, S, Swaminathan, S, Bolton, P.H. | Deposit date: | 1996-04-11 | Release date: | 1996-11-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Determination of the number and location of the manganese binding sites of DNA quadruplexes in solution by EPR and NMR in the presence and absence of thrombin. J.Mol.Biol., 260, 1996
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1THP
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![BU of 1thp by Molmil](/molmil-images/mine/1thp) | STRUCTURE OF HUMAN ALPHA-THROMBIN Y225P MUTANT BOUND TO D-PHE-PRO-ARG-CHLOROMETHYLKETONE | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, PROTEIN (THROMBIN HEAVY CHAIN), PROTEIN (THROMBIN LIGHT CHAIN) | Authors: | Caccia, S, Futterer, K, Di Cera, E, Waksman, G. | Deposit date: | 1999-01-26 | Release date: | 1999-03-03 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unexpected crucial role of residue 225 in serine proteases. Proc.Natl.Acad.Sci.USA, 96, 1999
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6QL0
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![BU of 6ql0 by Molmil](/molmil-images/mine/6ql0) | |
1FIE
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![BU of 1fie by Molmil](/molmil-images/mine/1fie) | RECOMBINANT HUMAN COAGULATION FACTOR XIII | Descriptor: | COAGULATION FACTOR XIII | Authors: | Yee, V.C, Teller, D.C. | Deposit date: | 1996-08-24 | Release date: | 1997-02-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural evidence that the activation peptide is not released upon thrombin cleavage of factor XIII. Thromb.Res., 78, 1995
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