3RMN
 
 | | Human Thrombin in complex with MI341 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-04-21 | | Release date: | 2012-04-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3Q3K
 | | Factor Xa in complex with a phenylenediamine derivative | | Descriptor: | Activated factor Xa heavy chain, CALCIUM ION, Factor X light chain, ... | | Authors: | Suzuki, M, Imai, E. | | Deposit date: | 2010-12-22 | | Release date: | 2011-12-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis and SAR of novel ethylenediamine and phenylenediamine derivatives as factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4D7F
 | | Human FXIa in complex with small molecule inhibitors. | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide, ... | | Authors: | Sandmark, J, Oster, L, Jacso, T, Ullah, V, Redzick, A, Borjesson, U, Olsson, T, Norberg, M, Akerud, T. | | Deposit date: | 2014-11-24 | | Release date: | 2016-01-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd).
To be Published
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3S0N
 | | Crystal Structure of Human Chymase with Benzimidazolone Inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid, Chymase, ... | | Authors: | Qian, K.C, Farrow, N.A, Padyana, A.K. | | Deposit date: | 2011-05-13 | | Release date: | 2011-07-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Benzimidazolone as potent chymase inhibitor: Modulation of reactive metabolite formation in the hydrophobic (P(1)) region.
Bioorg.Med.Chem.Lett., 21, 2011
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4D8N
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4CRF
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | CHLORIDE ION, Coagulation factor XIa light chain, GLYCEROL, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CH8
 | | High-salt crystal structure of a thrombin-GpIbalpha peptide complex | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, GLYCEROL, PLATELET GLYCOPROTEIN IB ALPHA CHAIN, ... | | Authors: | Lechtenberg, B.C, Freund, S.M.V, Huntington, J.A. | | Deposit date: | 2013-11-29 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Gpibalpha Interacts Exclusively with Exosite II of Thrombin
J.Mol.Biol., 426, 2014
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3S69
 | | Crystal structure of saxthrombin | | Descriptor: | CALCIUM ION, Thrombin-like enzyme defibrase | | Authors: | Huang, K, Zhao, W, Teng, M, Niu, L. | | Deposit date: | 2011-05-25 | | Release date: | 2012-05-23 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structure of saxthrombin, a thrombin-like enzyme from Gloydius saxatilis.
Acta Crystallogr.,Sect.F, 67, 2011
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3W94
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1KSN
 | | Crystal Structure of Human Coagulation Factor XA Complexed with FXV673 | | Descriptor: | CALCIUM ION, COAGULATION FACTOR XA, METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PROPIONATE | | Authors: | Maignan, S, Guilloteau, J.P. | | Deposit date: | 2002-01-14 | | Release date: | 2002-06-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimization of the beta-aminoester class of factor Xa inhibitors. Part 2: Identification of FXV673 as a potent and selective inhibitor with excellent In vivo anticoagulant activity.
Bioorg.Med.Chem.Lett., 12, 2002
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1CPX
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6EE5
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1LHG
 | | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROORNITHINE-OH | | Descriptor: | AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH, ALPHA-THROMBIN, HIRUDIN | | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | | Deposit date: | 1994-12-27 | | Release date: | 1996-11-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Biochemistry, 34, 1995
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1LHF
 | | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BORO-HOMOLYS-OH | | Descriptor: | AC-(D)PHE-PRO-BOROHOMOLYS-OH, ALPHA-THROMBIN, HIRUDIN | | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | | Deposit date: | 1994-12-27 | | Release date: | 1996-11-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Biochemistry, 34, 1995
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1LHC
 | | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROARG-OH | | Descriptor: | AC-(D)PHE-PRO-BOROARG-OH, ALPHA-THROMBIN, HIRUDIN | | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | | Deposit date: | 1994-12-27 | | Release date: | 1996-11-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Biochemistry, 34, 1995
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1LHE
 | | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH | | Descriptor: | AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH, ALPHA-THROMBIN, HIRUDIN | | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | | Deposit date: | 1994-12-27 | | Release date: | 1996-11-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Biochemistry, 34, 1995
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1AE8
 | | HUMAN ALPHA-THROMBIN INHIBITION BY EOC-D-PHE-PRO-AZALYS-ONP | | Descriptor: | 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ... | | Authors: | De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P. | | Deposit date: | 1997-03-06 | | Release date: | 1997-12-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study.
J.Mol.Biol., 269, 1997
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2BVX
 | | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | | Descriptor: | ALPHA THROMBIN, HIRUDIN VARIANT-2, N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE | | Authors: | Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A. | | Deposit date: | 2005-07-04 | | Release date: | 2006-10-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
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2BXU
 | | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | | Descriptor: | 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL, ALPHA THROMBIN, HIRUDIN | | Authors: | Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A. | | Deposit date: | 2005-07-27 | | Release date: | 2006-10-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
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2BVS
 | | Human thrombin complexed with fragment-based small molecules occupying the S1 pocket | | Descriptor: | ALPHA THROMBIN, HIRUDIN VARIANT-2, N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE | | Authors: | Neumann, T, Junker, H.-D, Keil, O, Burkert, K, Ottleben, H, Gamer, J, Sekul, R, Deppe, H, Feurer, A, Tomandl, D, Metz, G. | | Deposit date: | 2005-07-04 | | Release date: | 2006-10-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Lett.Drug Des.Discovery, 2, 2005
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1LHD
 | | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROLYS-OH | | Descriptor: | AC-(D)PHE-PRO-BOROLYS-OH, ALPHA-THROMBIN, HIRUDIN | | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | | Deposit date: | 1994-12-27 | | Release date: | 1996-11-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Biochemistry, 34, 1995
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1ZJD
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Kunitz Protease Inhibitor Domain of Protease Nexin II | | Descriptor: | Catalytic Domain of Coagulation Factor XI, Kunitz Protease Inhibitory Domain of Protease Nexin II | | Authors: | Jin, L, Navaneetham, D, Pandey, P, Strickler, J.E, Babine, R.E, Walsh, P.N, Abdel-Meguid, S.S. | | Deposit date: | 2005-04-28 | | Release date: | 2005-08-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and Mutational Analyses of the Molecular Interactions between the Catalytic Domain of Factor XIa and the Kunitz Protease Inhibitor Domain of Protease Nexin 2
J.Biol.Chem., 280, 2005
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2BXT
 | | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | | Descriptor: | 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL, ALPHA THROMBIN, HIRUDIN VARIANT-2 | | Authors: | Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A. | | Deposit date: | 2005-07-27 | | Release date: | 2006-10-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
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2BVR
 | | Human thrombin complexed with fragment-based small molecules occupying the S1 pocket | | Descriptor: | 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE, ALPHA THROMBIN, HIRUDIN VARIANT-2 | | Authors: | Neumann, T, Junker, H.-D, Keil, O, Burkert, K, Ottleben, H, Gamer, J, Sekul, R, Deppe, H, Feurer, A, Tomandl, D, Metz, G. | | Deposit date: | 2005-07-04 | | Release date: | 2006-10-25 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Lett.Drug Des.Discovery, 2, 2005
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1LKA
 | | Porcine Pancreatic Elastase/Ca-Complex | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Weiss, M.S, Panjikar, S, Nowak, E, Tucker, P.A. | | Deposit date: | 2002-04-24 | | Release date: | 2002-08-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Metal binding to porcine pancreatic elastase: calcium or not calcium.
Acta Crystallogr.,Sect.D, 58, 2002
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