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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
4XE4	Coagulation Factor XII protease domain crystal structure Descriptor: 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, Coagulation factor XII, GLYCEROL Authors: Pathak, M, Wilmann, P, Awford, J, Li, C, Fisher, P.M, Dreveny, I, Dekker, L.V, Emsley, J. Deposit date: 2014-12-22 Release date: 2015-02-04 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Coagulation factor XII protease domain crystal structure. J.Thromb.Haemost., 13, 2015
4XDE	Coagulation Factor XII protease domain crystal structure Descriptor: CITRATE ANION, Coagulation factor XII, ISOPROPYL ALCOHOL Authors: Pathak, M, Wilmann, P, Awford, J, Li, C, Fisher, P.M, Dreveny, I, Dekker, L.V, Emsley, J. Deposit date: 2014-12-19 Release date: 2015-02-04 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.14 Å) Cite: Coagulation factor XII protease domain crystal structure. J.Thromb.Haemost., 13, 2015
4TY7	Factor XIa in complex with the inhibitor (2S)-6-amino-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-2-ethylhexanamide Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... Authors: Wei, A. Deposit date: 2014-07-08 Release date: 2014-12-03 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.09 Å) Cite: Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity. J.Med.Chem., 57, 2014
4TY6	Factor XIa in complex with the inhibitor 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide Descriptor: 1,2-ETHANEDIOL, 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide, CYS-THR-THR-LYS-ILE-LYS-PRO, ... Authors: Wei, A. Deposit date: 2014-07-07 Release date: 2014-12-03 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity. J.Med.Chem., 57, 2014
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
4UD9	Thrombin in complex with 5-chlorothiophene-2-carboxamide Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-CHLORO-2-THIOPHENECARBOXAMIDE, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2014-12-09 Release date: 2015-08-26 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.124 Å) Cite: Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
4UEH	Thrombin in complex with benzamidine Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, GLYCEROL, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2014-12-17 Release date: 2015-08-26 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.16 Å) Cite: Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
4UE7	Thrombin in complex with 1-amidinopiperidine Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2014-12-16 Release date: 2015-08-26 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.129 Å) Cite: Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
4UFF	Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide Descriptor: (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2015-03-16 Release date: 2016-01-27 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
4UFD	Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine Descriptor: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2015-03-16 Release date: 2016-01-27 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.429 Å) Cite: Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
4UFG	Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane Descriptor: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2015-03-17 Release date: 2016-01-27 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
4UDW	Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide, GLYCEROL, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2014-12-12 Release date: 2015-08-26 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.16 Å) Cite: Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
4UFE	Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide Descriptor: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... Authors: Ruehmann, E, Heine, A, Klebe, G. Deposit date: 2015-03-16 Release date: 2016-01-27 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.593 Å) Cite: Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
3JQO	Crystal structure of the outer membrane complex of a type IV secretion system Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, LAURYL DIMETHYLAMINE-N-OXIDE, TraF protein, ... Authors: Chandran, V, Fronzes, R, Duquerroy, S, Cronin, N, Navaza, J, Waksman, G. Deposit date: 2009-09-07 Release date: 2009-12-01 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Structure of the outer membrane complex of a type IV secretion system Nature, 462, 2009
7LPR	STRUCTURAL BASIS FOR BROAD SPECIFICITY IN ALPHA-LYTIC PROTEASE MUTANTS Descriptor: ALPHA-LYTIC PROTEASE, METHOXYSUCCINYL-ALA-ALA-PRO-LEUCINE BORONIC ACID INHIBITOR, SULFATE ION Authors: Fujishige, A, Bone, R, Agard, D.A. Deposit date: 1991-08-05 Release date: 1993-01-15 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Structural basis for broad specificity in alpha-lytic protease mutants. Biochemistry, 30, 1991
5GVT	Crystal structures of the serine protease domain of murine plasma kallikrein Descriptor: Plasma kallikrein, alpha-D-mannopyranose, beta-D-mannopyranose Authors: Xu, M, Jiang, L, Huang, M. Deposit date: 2016-09-06 Release date: 2017-11-22 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.61 Å) Cite: Crystal Structures of the Serine Protease Domain of Murine Plasma Kallikrein Chin.J.Struct.Chem., 36, 2017
5I25	human recombinant coagulation FXI in complex with a peptide derived from human high molecular weight kininogen (HKP) Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ASN-PRO-ILE-SER-ASP-PHE-PRO-ASP, Coagulation factor XI Authors: Hall, G.A.F, Wong, S.S, Emsley, J. Deposit date: 2016-02-08 Release date: 2016-04-06 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (2.85 Å) Cite: A novel DFP tripeptide motif interacts with the coagulation factor XI apple 2 domain. Blood, 127, 2016
7JTN	Human Complement Factor B Inhibited by a Slow Off-Rate Modified Aptamer of 29 Bases Descriptor: Complement factor B, DNA (30-MER) Authors: Xu, X, Geisbrecht, B.V. Deposit date: 2020-08-18 Release date: 2020-12-09 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (3.1 Å) Cite: Inhibition of the Complement Alternative Pathway by Chemically Modified DNA Aptamers That Bind with Picomolar Affinity to Factor B. J Immunol., 206, 2021
5I46	Factor VIIA in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione Descriptor: (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... Authors: Wei, A. Deposit date: 2016-02-11 Release date: 2016-06-22 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.06 Å) Cite: Atropisomer Control in Macrocyclic Factor VIIa Inhibitors. J.Med.Chem., 59, 2016
7JTQ	Human Complement Factor B Inhibited by a Slow Off-Rate Modified Aptamer of 31 Bases Descriptor: Complement factor B, DNA (32-MER) Authors: Xu, X, Geisbrecht, B.V. Deposit date: 2020-08-18 Release date: 2020-12-09 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (3.5 Å) Cite: Inhibition of the Complement Alternative Pathway by Chemically Modified DNA Aptamers That Bind with Picomolar Affinity to Factor B. J Immunol., 206, 2021
7JOD	Crytsal structure of BbKI complexed with Human Kallikrein 4 Descriptor: CADMIUM ION, CHLORIDE ION, Kallikrein 4 (Prostase, ... Authors: Li, M, Wlodawer, A, Gustchina, A. Deposit date: 2020-08-06 Release date: 2021-07-21 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.33 Å) Cite: Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI Acta Crystallogr.,Sect.D, 77, 2021
7JOW	Crystal structure of BbKI complexed with Human Kallikrein 4 Descriptor: CADMIUM ION, CHLORIDE ION, Kallikrein 4 (Prostase, ... Authors: Li, M, Wlodawer, A, Gustchina, A. Deposit date: 2020-08-07 Release date: 2021-07-21 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.91 Å) Cite: Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI Acta Crystallogr.,Sect.D, 77, 2021
7JOE	Crystal structure of BbKI complexed with Human Kallikrein 4 Descriptor: Kallikrein 4 (Prostase, enamel matrix, prostate), ... Authors: Li, M, Wlodawer, A, Gustchina, A. Deposit date: 2020-08-06 Release date: 2021-07-21 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI Acta Crystallogr.,Sect.D, 77, 2021
7JOS	Crystal structure of BbKI complexed with Human Kallikrein 4 Descriptor: Kallikrein 4 (Prostase, enamel matrix, prostate), ... Authors: Li, M, Wlodawer, A, Gustchina, A. Deposit date: 2020-08-07 Release date: 2021-07-21 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI Acta Crystallogr.,Sect.D, 77, 2021

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