3UWJ
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![BU of 3uwj by Molmil](/molmil-images/mine/3uwj) | Human Thrombin In Complex With MI353 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-12-02 | Release date: | 2012-12-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.5 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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3URD
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![BU of 3urd by Molmil](/molmil-images/mine/3urd) | T181A mutant of alpha-Lytic Protease | Descriptor: | Alpha-lytic protease, GLYCEROL, SULFATE ION | Authors: | Kelch, B.A, Agard, D.A. | Deposit date: | 2011-11-22 | Release date: | 2012-05-23 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Functional modulation of a protein folding landscape via side-chain distortion. Proc.Natl.Acad.Sci.USA, 109, 2012
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3TH2
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![BU of 3th2 by Molmil](/molmil-images/mine/3th2) | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+ | Descriptor: | BENZAMIDINE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Vadivel, K, Agah, S, Cascio, D, Padmanabhan, K, Bajaj, S.P. | Deposit date: | 2011-08-18 | Release date: | 2012-08-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla)
Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+ To be Published
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3V7T
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![BU of 3v7t by Molmil](/molmil-images/mine/3v7t) | |
3U8R
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![BU of 3u8r by Molmil](/molmil-images/mine/3u8r) | Human thrombin complexed with D-Phe-Pro-D-Arg-Ile | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | Deposit date: | 2011-10-17 | Release date: | 2012-05-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Rational design and characterization of D-Phe-Pro-D-Arg-derived direct thrombin inhibitors. Plos One, 7, 2012
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3U98
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![BU of 3u98 by Molmil](/molmil-images/mine/3u98) | Human Thrombin In Complex With MI001 | Descriptor: | (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-10-18 | Release date: | 2012-10-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Thrombin Inhibition To be Published
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3W94
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![BU of 3w94 by Molmil](/molmil-images/mine/3w94) | |
3TK6
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![BU of 3tk6 by Molmil](/molmil-images/mine/3tk6) | factor Xa in complex with D46-5241 | Descriptor: | CALCIUM ION, Factor X heavy chain, Factor X light chain, ... | Authors: | Suzuki, M, Mochizuki, A, Nagata, T, Takano, H, Kanno, H, Kishida, M, Ohta, T. | Deposit date: | 2011-08-25 | Release date: | 2012-08-29 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Zwitter ionic potent durable orally active Factor Xa inhibitor. To be Published
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3U8T
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![BU of 3u8t by Molmil](/molmil-images/mine/3u8t) | Human thrombin complexed with D-Phe-Pro-D-Arg-Cys | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | Deposit date: | 2011-10-17 | Release date: | 2012-04-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | Rational design and characterization of d-phe-pro-d-arg-derived direct thrombin inhibitors. Plos One, 7, 2012
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3TU7
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![BU of 3tu7 by Molmil](/molmil-images/mine/3tu7) | |
3VFE
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![BU of 3vfe by Molmil](/molmil-images/mine/3vfe) | Virtual Screening and X-Ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group | Descriptor: | 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide, Kallikrein-6 | Authors: | Chen, X, Zhang, Y, Xia, T, Wang, R. | Deposit date: | 2012-01-09 | Release date: | 2012-11-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Virtual Screening and X-ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group. Acs Med.Chem.Lett., 3, 2012
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3VXE
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![BU of 3vxe by Molmil](/molmil-images/mine/3vxe) | Human alpha-thrombin-Bivalirudin complex at PD5.0 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BIVALIRUDIN, Thrombin heavy chain, ... | Authors: | Yamada, T, Kurihara, K, Masumi, K, Tamada, T, Tomoyori, K, Ohnishi, Y, Tanaka, I, Kuroki, R, Niimura, N. | Deposit date: | 2012-09-12 | Release date: | 2013-09-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Neutron and X-ray crystallographic analysis of the human alpha-thrombin-bivalirudin complex at pD 5.0: protonation states and hydration structure of the enzyme-product complex Biochim.Biophys.Acta, 1834, 2013
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2PR3
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![BU of 2pr3 by Molmil](/molmil-images/mine/2pr3) | Factor XA inhibitor | Descriptor: | (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR X, ... | Authors: | Zhang, E, Kohrt, J.T, Bigge, C.F, Finzel, B.C. | Deposit date: | 2007-05-03 | Release date: | 2007-08-14 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-based drug design of pyrrolidine-1, 2-dicarboxamides as a novel series of orally bioavailable factor Xa inhibitors Chem.Biol.Drug Des., 69, 2007
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2EI7
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![BU of 2ei7 by Molmil](/molmil-images/mine/2ei7) | |
2QXG
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![BU of 2qxg by Molmil](/molmil-images/mine/2qxg) | Crystal Structure of Human Kallikrein 7 in Complex with Ala-Ala-Phe-chloromethylketone | Descriptor: | Kallikrein-7, L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide | Authors: | Debela, M, Hess, P, Magdolen, V, Bode, W, Steiner, T, Goettig, P. | Deposit date: | 2007-08-11 | Release date: | 2008-01-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2QXJ
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![BU of 2qxj by Molmil](/molmil-images/mine/2qxj) | Crystal Structure of Human Kallikrein 7 in Complex with Suc-Ala-Ala-Pro-Phe-chloromethylketone and Copper | Descriptor: | COPPER (II) ION, Kallikrein-7, N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide | Authors: | Debela, M, Hess, P, Magdolen, V, Schechter, N.M, Bode, W, Goettig, P. | Deposit date: | 2007-08-11 | Release date: | 2008-01-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2QXI
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![BU of 2qxi by Molmil](/molmil-images/mine/2qxi) | High resolution structure of Human Kallikrein 7 in Complex with Suc-Ala-Ala-Pro-Phe-chloromethylketone | Descriptor: | Kallikrein-7, N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide | Authors: | Debela, M, Hess, P, Magdolen, V, Schechter, N.M, Bode, W, Goettig, P. | Deposit date: | 2007-08-11 | Release date: | 2008-01-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2FDA
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![BU of 2fda by Molmil](/molmil-images/mine/2fda) | Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand | Descriptor: | BICARBONATE ION, Coagulation factor XI, N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE, ... | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | Deposit date: | 2005-12-13 | Release date: | 2006-04-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine Bioorg.Med.Chem.Lett., 16, 2006
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2R2W
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![BU of 2r2w by Molmil](/molmil-images/mine/2r2w) | Urokinase plasminogen activator B-chain-GPPE complex | Descriptor: | 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine, Plasminogen activator, urokinase, ... | Authors: | Zeslawska, E. | Deposit date: | 2007-08-28 | Release date: | 2007-10-23 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Geometry of GPPE binding to picrate and to the urokinase type plasminogen activator. Bioorg.Med.Chem.Lett., 17, 2007
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2F9B
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![BU of 2f9b by Molmil](/molmil-images/mine/2f9b) | Discovery of Novel Heterocyclic Factor VIIa Inhibitors | Descriptor: | Coagulation factor VII, Tissue factor, {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID | Authors: | Rai, R, Kolesnikov, A, Sprengeler, P.A, Torkelson, S, Ton, T, Katz, B.A, Yu, C, Hendrix, J, Shrader, W.D, Stephens, R, Cabuslay, R, Sanford, E, Young, W.B. | Deposit date: | 2005-12-05 | Release date: | 2006-02-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Discovery of novel heterocyclic factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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2RG3
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![BU of 2rg3 by Molmil](/molmil-images/mine/2rg3) | Covalent complex structure of elastase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Leukocyte elastase | Authors: | Huang, W, Yamamoto, Y. | Deposit date: | 2007-10-02 | Release date: | 2008-07-01 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray snapshot of the mechanism of inactivation of human neutrophil elastase by 1,2,5-thiadiazolidin-3-one 1,1-dioxide derivatives. J.Med.Chem., 51, 2008
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2SFA
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![BU of 2sfa by Molmil](/molmil-images/mine/2sfa) | SERINE PROTEINASE FROM STREPTOMYCES FRADIAE ATCC 14544 | Descriptor: | SERINE PROTEINASE | Authors: | Kitadokoro, K, Tsuzuki, H. | Deposit date: | 1994-04-25 | Release date: | 1996-06-20 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Purification, characterization, primary structure, crystallization and preliminary crystallographic study of a serine proteinase from Streptomyces fradiae ATCC 14544. Eur.J.Biochem., 220, 1994
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2FEQ
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![BU of 2feq by Molmil](/molmil-images/mine/2feq) | orally active thrombin inhibitors | Descriptor: | Decapeptide Hirudin Analogue, N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE, Thrombin heavy chain, ... | Authors: | Mack, H, Baucke, D, Hornberger, W, Lange, U.E.W, Hoeffken, H.W. | Deposit date: | 2005-12-16 | Release date: | 2006-08-08 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety Bioorg.Med.Chem.Lett., 16, 2006
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2BOK
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![BU of 2bok by Molmil](/molmil-images/mine/2bok) | Factor Xa - cation | Descriptor: | COAGULATION FACTOR X, SODIUM ION, [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM | Authors: | Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F. | Deposit date: | 2005-04-12 | Release date: | 2005-06-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Quantification of Cation-Pi Interactions in Protein-Ligand Complexes: Crystal-Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand Angew.Chem.Int.Ed.Engl., 44, 2005
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2GDE
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![BU of 2gde by Molmil](/molmil-images/mine/2gde) | Thrombin in complex with inhibitor | Descriptor: | (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHYDROXYOCTAHYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPENTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE, Hirudin, SODIUM ION, ... | Authors: | Xue, Y. | Deposit date: | 2006-03-16 | Release date: | 2007-03-20 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Total synthesis and structural confirmation of chlorodysinosin A. J.Am.Chem.Soc., 128, 2006
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