4ABB
 
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4ABH
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4ABD
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4Y0Y
 | | Trypsin in complex with with BPTI | | 分子名称: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | 著者 | Loll, B, Ye, S, Berger, A.A, Muelow, U, Alings, C, Wahl, M.C, Koksch, B. | | 登録日 | 2015-02-06 | | 公開日 | 2015-06-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Fluorine teams up with water to restore inhibitor activity to mutant BPTI.
Chem Sci, 6, 2015
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6R2W
 | | Crystal structure of the super-active FVIIa variant VYT in complex with tissue factor | | 分子名称: | CALCIUM ION, Coagulation factor VII, N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide, ... | | 著者 | Sorensen, A.B, Svensson, L.A, Gandhi, P.S. | | 登録日 | 2019-03-19 | | 公開日 | 2019-12-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Beating tissue factor at its own game: Design and properties of a soluble tissue factor-independent coagulation factor VIIa.
J.Biol.Chem., 295, 2020
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8BO6
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 | | 分子名称: | (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | 登録日 | 2022-11-14 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO7
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34 | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ... | | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | 登録日 | 2022-11-14 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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6YIT
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4ABA
 | | Fragments bound to bovine trypsin for the SAMPL challenge | | 分子名称: | 1,2-ETHANEDIOL, 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine, CALCIUM ION, ... | | 著者 | Newman, J, Peat, T.S. | | 登録日 | 2011-12-08 | | 公開日 | 2012-02-08 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
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2A31
 | | Trypsin in complex with borate | | 分子名称: | BORATE ION, CALCIUM ION, GUANIDINE-3-PROPANOL, ... | | 著者 | Transue, T.R, Gabel, S.A, London, R.E. | | 登録日 | 2005-06-23 | | 公開日 | 2006-07-04 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | NMR and crystallographic characterization of adventitious borate binding by trypsin.
Bioconjug.Chem., 17, 2006
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5TP0
 | | Human mesotrypsin in complex with diminazene | | 分子名称: | BERENIL, CALCIUM ION, SULFATE ION, ... | | 著者 | Kayode, O, Soares, A, Radisky, E.S. | | 登録日 | 2016-10-19 | | 公開日 | 2017-05-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Small molecule inhibitors of mesotrypsin from a structure-based docking screen.
PLoS ONE, 12, 2017
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5NAW
 | | Complement factor D in complex with the inhibitor (1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-2,3-dicarboxylic acid 2-[(1-carbamoyl-1H-indol-3-yl)-amide] 3-[(3-trifluoromethoxy-phenyl)-amide] | | 分子名称: | (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide, Complement factor D | | 著者 | Mac Sweeney, A, Ostermann, N. | | 登録日 | 2017-02-28 | | 公開日 | 2017-06-28 | | 最終更新日 | 2017-07-26 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
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4CRG
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | 分子名称: | 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide, COAGULATION FACTOR XI, GLYCEROL, ... | | 著者 | 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. | | 登録日 | 2014-02-26 | | 公開日 | 2015-02-11 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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2BVR
 | | Human thrombin complexed with fragment-based small molecules occupying the S1 pocket | | 分子名称: | 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE, ALPHA THROMBIN, HIRUDIN VARIANT-2 | | 著者 | Neumann, T, Junker, H.-D, Keil, O, Burkert, K, Ottleben, H, Gamer, J, Sekul, R, Deppe, H, Feurer, A, Tomandl, D, Metz, G. | | 登録日 | 2005-07-04 | | 公開日 | 2006-10-25 | | 最終更新日 | 2016-12-21 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Discovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Lett.Drug Des.Discovery, 2, 2005
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5FCR
 | | MOUSE COMPLEMENT FACTOR D | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ... | | 著者 | Mac Sweeney, A. | | 登録日 | 2015-12-15 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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2JKH
 | | Factor Xa - cation inhibitor complex | | 分子名称: | 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | 著者 | Salonen, L.M, Bucher, C, Banner, D.W, Benz, J, Haap, W, Mary, J.L, Schweizer, W.B, Seiler, P, Kuster, O, Diederich, F. | | 登録日 | 2008-08-28 | | 公開日 | 2009-01-13 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Cation-Pi Interactions at the Active Site of Factor Xa: Dramatic Enhancement Upon Stepwise N-Alkylation of Ammonium Ions.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3VXE
 | | Human alpha-thrombin-Bivalirudin complex at PD5.0 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BIVALIRUDIN, Thrombin heavy chain, ... | | 著者 | Yamada, T, Kurihara, K, Masumi, K, Tamada, T, Tomoyori, K, Ohnishi, Y, Tanaka, I, Kuroki, R, Niimura, N. | | 登録日 | 2012-09-12 | | 公開日 | 2013-09-04 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | 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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1S83
 | | PORCINE TRYPSIN COMPLEXED WITH 4-AMINO PROPANOL | | 分子名称: | 4-HYDROXYBUTAN-1-AMINIUM, CALCIUM ION, MAGNESIUM ION, ... | | 著者 | Transue, T.R, Krahn, J.M, Gabel, S.A, DeRose, E.F, London, R.E. | | 登録日 | 2004-01-30 | | 公開日 | 2004-03-16 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | X-ray and NMR characterization of covalent complexes of trypsin, borate, and alcohols.
Biochemistry, 43, 2004
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6USY
 | | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | | 分子名称: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | | 著者 | Weihofen, W.A, Clark, K, Nunes, S. | | 登録日 | 2019-10-28 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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2UUF
 | | Thrombin-hirugen binary complex at 1.26A resolution | | 分子名称: | CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ... | | 著者 | Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R. | | 登録日 | 2007-03-02 | | 公開日 | 2007-09-04 | | 最終更新日 | 2019-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
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5JZY
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-05-17 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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3SI4
 | | Human Thrombin In Complex With UBTHR104 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-06-17 | | 公開日 | 2012-06-20 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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6FJT
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7BS3
 | | Bovine Pancreatic Trypsin with 4-Bromo-benzamidine (Cryo) | | 分子名称: | 4-bromanylbenzenecarboximidamide, CALCIUM ION, Cationic trypsin, ... | | 著者 | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | | 登録日 | 2020-03-30 | | 公開日 | 2020-08-26 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis.
Chem Sci, 11, 2020
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2AGG
 | | succinyl-AAPK-trypsin acyl-enzyme at 1.28 A resolution | | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | 著者 | Radisky, E.S, Lee, J.M, Lu, C.J, Koshland Jr, D.E. | | 登録日 | 2005-07-26 | | 公開日 | 2006-05-16 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Insights into the serine protease mechanism from atomic resolution structures of trypsin reaction intermediates
Proc.Natl.Acad.Sci.USA, 103, 2006
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