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5AFZ	Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2015-01-27 Release date: 2015-08-26 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.53 Å) Cite: Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
4ZXY	FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione Descriptor: (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, CALCIUM ION, Coagulation factor VIIa heavy chain, ... Authors: Wei, A. Deposit date: 2015-05-20 Release date: 2015-07-22 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.06 Å) Cite: Structure-Based Design of Macrocyclic Coagulation Factor VIIa Inhibitors. J.Med.Chem., 58, 2015
5AFY	Thrombin in complex with 3-chloro-benzamide Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2015-01-27 Release date: 2015-08-26 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.12 Å) Cite: Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
4Y8X	Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate Descriptor: 1,2-ETHANEDIOL, Coagulation factor XIa, SULFATE ION, ... Authors: Sheriff, S. Deposit date: 2015-02-16 Release date: 2015-05-27 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety. ACS Med Chem Lett, 6, 2015
4YES	Thrombin in complex with (S)-(4-chloro-2-((1-(5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamido)methyl)phenyl)methanaminium Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin, ... Authors: Orth, P. Deposit date: 2015-02-24 Release date: 2015-06-17 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Improved Stability of Proline-Derived Direct Thrombin Inhibitors through Hydroxyl to Heterocycle Replacement. Acs Med.Chem.Lett., 6, 2015
2HPP	Structures of the noncovalent complexes of human and bovine prothrombin fragment 2 with human ppack-thrombin Descriptor: ALPHA-THROMBIN HEAVY CHAIN, ALPHA-THROMBIN LIGHT CHAIN, D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide, ... Authors: Tulinsky, A, Padmanabhan, K. Deposit date: 1993-04-28 Release date: 1994-01-31 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (3.3 Å) Cite: Structures of the noncovalent complexes of human and bovine prothrombin fragment 2 with human PPACK-thrombin. Biochemistry, 32, 1993
4YZU	Rapid development of two Factor IXa inhibitors from Hit to Lead Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Coagulation factor IX, ... Authors: Hruza, A, Reichert, P. Deposit date: 2015-03-25 Release date: 2015-05-20 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.41 Å) Cite: Rapid development of two factor IXa inhibitors from hit to lead. Bioorg.Med.Chem.Lett., 25, 2015
4ZHM	The crystal structure of mupain-1--16-IG in complex with murinised human uPA at pH7.4 Descriptor: Urokinase-type plasminogen activator, mupain-1-16-IG, piperidine-1-carboximidamide Authors: Jiang, L, Andreasen, P.A, Huang, M. Deposit date: 2015-04-25 Release date: 2015-09-16 Last modified: 2015-10-14 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Selection of High-Affinity Peptidic Serine Protease Inhibitors with Increased Binding Entropy from a Back-Flip Library of Peptide-Protease Fusions. J.Mol.Biol., 427, 2015
4ZKO	The crystal structure of upain-1-W3A in complex with uPA at pH7.4 Descriptor: C-terminal fragment of upain-1-W3A, HEXAETHYLENE GLYCOL, N-terminal fragment of upain-1-W3A, ... Authors: Jiang, L, Andreasen, P.A, Huang, M. Deposit date: 2015-04-30 Release date: 2016-05-18 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.29 Å) Cite: The crystal structure of mupain-1-IG in complex with murinised human uPA at pH7.4 To Be Published
4ZH8	Factor Xa complex with GTC000006 Descriptor: 6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X Authors: Convery, M.A. Deposit date: 2015-04-24 Release date: 2016-01-13 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Factor Xa complex with GTC000006 To Be Published
5AF9	Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-N-(pyridin-2-yl)benzamide, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2015-01-20 Release date: 2015-08-26 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.18 Å) Cite: Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
5A2M	Thrombin Inhibitor Descriptor: (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2015-05-20 Release date: 2016-06-01 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Thrombin Inhibition To be Published
4Y8Z	Factor XIa in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide Descriptor: (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 1,2-ETHANEDIOL, Coagulation factor XIa, ... Authors: Sheriff, S. Deposit date: 2015-02-16 Release date: 2015-05-27 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety. ACS Med Chem Lett, 6, 2015
4Y6D	Factor Xa complex with GTC000101 Descriptor: 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide, Coagulation factor X Authors: Convery, M.A. Deposit date: 2015-02-12 Release date: 2015-09-30 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.55 Å) Cite: TBA To Be Published
2NU0	Molecular structures of the complexes of SGPB with OMTKY3 aromatic P1 variants Trp18I, His18I, Phe18I, and Tyr18I Descriptor: Ovomucoid, Streptogrisin B, Protease B Authors: Bateman, K.S, Anderson, S, Lu, W, Qasim, M.A, Huang, K, Laskowski Jr, M, James, M.N.G. Deposit date: 2006-11-08 Release date: 2006-11-21 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Molecular structures of the complexes of SGPB with OMTKY3 aromatic P1 variants Trp18I, His18I, Phe18I, and Tyr18I To be Published
4X1S	The crystal structure of mupain-1-16-D9A in complex with murinised human uPA at pH7.4 Descriptor: Urokinase-type plasminogen activator, mupain-1-16, piperidine-1-carboximidamide Authors: Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. Deposit date: 2014-11-25 Release date: 2015-10-28 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.9 Å) Cite: A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility. Plos One, 9, 2014
2QAA	Crystal structure of the second tetrahedral intermediates of SGPB at pH 7.3 Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETIC ACID, ... Authors: Lee, T.W, James, M.N.G. Deposit date: 2007-06-14 Release date: 2007-12-11 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (1.23 Å) Cite: 1.2A-resolution crystal structures reveal the second tetrahedral intermediates of streptogrisin B (SGPB). Biochim.Biophys.Acta, 1784, 2008
4X6P	FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide Descriptor: (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ... Authors: Sheriff, S. Deposit date: 2014-12-08 Release date: 2015-02-18 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.93 Å) Cite: Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg.Med.Chem.Lett., 25, 2015
4X1R	The crystal structure of mupain-1-12 in complex with murinised human uPA at pH7.4 Descriptor: 1-phenylguanidine, Urokinase-type plasminogen activator, mupain-1-12 Authors: Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. Deposit date: 2014-11-25 Release date: 2015-03-25 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.1 Å) Cite: A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility. Plos One, 9, 2014
5AHG	Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine Descriptor: ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2015-02-06 Release date: 2015-08-26 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.24 Å) Cite: Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
2ODQ	Complement component C2a, the catalytic fragment of C3- and C5-convertase of human complement Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Narayana, S.V.L, Krishnan, V. Deposit date: 2006-12-25 Release date: 2007-02-06 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.3 Å) Cite: The crystal structure of c2a, the catalytic fragment of classical pathway c3 and c5 convertase of human complement. J.Mol.Biol., 367, 2007
2NU1	Molecular structures of the complexes of SGPB with OMTKY3 aromatic P1 variants Trp18I, His18I, Phe18I and Tyr18I Descriptor: Ovomucoid, Streptogrisin B Authors: Bateman, K.S, Anderson, S, Lu, W, Qasim, M.A, Huang, K, Laskowski Jr, M, James, M.N.G. Deposit date: 2006-11-08 Release date: 2006-11-21 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Molecular structures of the complexes of SGPB with OMTKY3 aromatic P1 variants Trp18I, His18I, Phe18I and Tyr18I To be Published
4Y8Y	Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate Descriptor: 1,2-ETHANEDIOL, Coagulation factor XIa, SULFATE ION, ... Authors: Wei, A. Deposit date: 2015-02-16 Release date: 2015-05-27 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety. ACS Med Chem Lett, 6, 2015
2OD3	Human thrombin chimera with human residues 184a, 186, 186a, 186b, 186c and 222 replaced by murine thrombin equivalents. 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, Thrombin heavy chain, ... Authors: Marino, F, Chen, Z, Ergenekan, C.E, Bush, L.A, Mathews, F.S, Di Cera, E. Deposit date: 2006-12-21 Release date: 2007-04-10 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Structural basis of na+ activation mimicry in murine thrombin. J.Biol.Chem., 282, 2007
2ODP	Complement component C2a, the catalytic fragment of C3- and C5-convertase of human complement Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Narayana, S.V.L, Krishnan, V. Deposit date: 2006-12-25 Release date: 2007-02-06 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.9 Å) Cite: The crystal structure of c2a, the catalytic fragment of classical pathway c3 and c5 convertase of human complement. J.Mol.Biol., 367, 2007

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