1X7A
 
 | | Porcine Factor IXa Complexed to 1-{3-[amino(imino)methyl]phenyl}-N-[4-(1H-benzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | | Descriptor: | 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE, Coagulation Factor IX, light chain, ... | | Authors: | Alexander, R.S, Smallwood, A.M, Smallheer, J.M, Wang, J, Wang, S, Nakajima, S, Rossi, K.A, Barbera, F, Burdick, D, Luettgen, J.M. | | Deposit date: | 2004-08-13 | | Release date: | 2005-08-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | SAR and factor IXa crystal structure of a dual inhibitor of factors IXa and Xa
Bioorg.Med.Chem.Lett., 14, 2004
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5W7A
 | | Rabbit acyloxyacyl hydrolase (AOAH), proteolytically processed, S262A mutant, with LPS (low quality saposin domain) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-HYDROXY-TETRADECANOIC ACID, ... | | Authors: | Gorelik, A, Illes, K, Nagar, B. | | Deposit date: | 2017-06-19 | | Release date: | 2018-01-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the mammalian lipopolysaccharide detoxifier.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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1VJA
 | | Urokinase Plasminogen Activator B-Chain-JT463 Complex | | Descriptor: | N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL]BENZYL}SERINAMIDE, SULFATE ION, plasminogen activator, ... | | Authors: | Schweinitz, A, Steinmetzer, T, Banke, I.J, Arlt, M.J.E, Stuerzebecher, A, Schuster, O, Geissler, A, Giersiefen, H, Zeslawska, E, Jacob, U, Kruger, A, Stuerzebecher, J. | | Deposit date: | 2004-02-03 | | Release date: | 2004-06-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
J.Biol.Chem., 279, 2004
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1W0Y
 | | tf7a_3771 complex | | Descriptor: | 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE, BLOOD COAGULATION FACTOR VIIA, CACODYLATE ION, ... | | Authors: | Banner, D.W, D'Arcy, A, Groebke-Zbinden, K, Ackermann, J, Kirchhofer, D, Ji, Y.-H, Tschopp, T.B, Wallbaum, S, Weber, L. | | Deposit date: | 2004-05-27 | | Release date: | 2005-01-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design of Selective Phenylglycine Amide Tissue Factor/Factor Viia Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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1W8B
 | | Factor7 - 413 complex | | Descriptor: | (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION | | Authors: | Ackermann, J, Alig, L, Banner, D.W, Boehm, H.-J, Groebke-Zbinden, K, Hilpert, K, Lave, T, Kuehne, H, Obst-Sander, U, Riederer, M.A, Stahl, M, Tschopp, T.B, Weber, L, Wessel, H.P. | | Deposit date: | 2004-09-17 | | Release date: | 2005-10-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Selective and Orally Bioavailable Phenylglycine Tissue Factor/Factor Viia Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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1UVS
 | | BOVINE THROMBIN--BM51.1011 COMPLEX | | Descriptor: | THROMBIN, [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE | | Authors: | Engh, R.A, Huber, R. | | Deposit date: | 1996-10-16 | | Release date: | 1997-11-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Structure, 4, 1996
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1W2K
 | | tf7a_4380 complex | | Descriptor: | (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2-(3,4-DIMETHOXYPHENYL)ACETAMIDE, BLOOD COAGULATION FACTOR VIIA, CACODYLATE ION, ... | | Authors: | Banner, D.W, D'Arcy, A, Groebke-Zbinden, K, Ackermann, J, Kirchhofer, D, Ji, Y.-H, Tschopp, T.B, Wallbaum, S, Weber, L. | | Deposit date: | 2004-07-06 | | Release date: | 2005-06-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Design of Selective Phenylglycine Amide Tissue Factor/Factor Viia Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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1XKB
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1XX9
 | | Crystal Structure of the FXIa Catalytic Domain in Complex with EcotinM84R | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XI, Ecotin | | Authors: | Jin, L, Pandey, P, Babine, R.E, Gorga, J.C, Seidl, K.J, Gelfand, E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2004-11-04 | | Release date: | 2004-11-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structures of the FXIa Catalytic Domain in Complex with Ecotin Mutants Reveal Substrate-like Interactions
J.Biol.Chem., 280, 2005
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1XXD
 | | Crystal Structure of the FXIa Catalytic Domain in Complex with mutated Ecotin | | Descriptor: | Coagulation factor XI, Ecotin | | Authors: | Jin, L, Pandey, P, Babine, R.E, Gorga, J.C, Seidl, K.J, Gelfand, E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2004-11-04 | | Release date: | 2004-11-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Crystal Structures of the FXIa Catalytic Domain in Complex with Ecotin Mutants Reveal Substrate-like Interactions
J.Biol.Chem., 280, 2005
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5WXT
 | | Crystal structure of uPA-S195A in complex with S2444 | | Descriptor: | (2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide, Urokinase-type plasminogen activator chain B | | Authors: | Jiang, L, Huang, M. | | Deposit date: | 2017-01-08 | | Release date: | 2018-07-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of uPA-S195A in complex with S2444
To Be Published
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1XM1
 | | Nonbasic Thrombin Inhibitor Complex | | Descriptor: | Hirudin, N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE, thrombin | | Authors: | Friedrich, R, Bode, W, Schwienhorst, A. | | Deposit date: | 2004-10-01 | | Release date: | 2005-05-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Nonbasic Thrombin Inhibitor Complex
To be Published
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5W7B
 | | Rabbit acyloxyacyl hydrolase (AOAH), proteolytically processed, S262A mutant, with LPS | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gorelik, A, Illes, K, Nagar, B. | | Deposit date: | 2017-06-19 | | Release date: | 2018-01-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the mammalian lipopolysaccharide detoxifier.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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1V3X
 | | Factor Xa in complex with the inhibitor 1-[6-methyl-4,5,6,7-tetrahydrothiazolo(5,4-c)pyridin-2-yl] carbonyl-2-carbamoyl-4-(6-chloronaphth-2-ylsulphonyl)piperazine | | Descriptor: | (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]PIPERAZ INE-2-CARBOXAMIDE, CALCIUM ION, Coagulation factor X, ... | | Authors: | Suzuki, M. | | Deposit date: | 2003-11-07 | | Release date: | 2004-11-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis and conformational analysis of a non-amidine factor Xa inhibitor that incorporates 5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine as S4 binding element
J.Med.Chem., 47, 2004
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1UVT
 | | BOVINE THROMBIN--BM14.1248 COMPLEX | | Descriptor: | N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE, THROMBIN | | Authors: | Engh, R.A, Huber, R. | | Deposit date: | 1996-10-16 | | Release date: | 1997-11-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Structure, 4, 1996
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1XKA
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1XMN
 | | Crystal structure of thrombin bound to heparin | | Descriptor: | 2-acetamido-2-deoxy-alpha-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, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, ... | | Authors: | Carter, W.J, Cama, E, Huntington, J.A. | | Deposit date: | 2004-10-04 | | Release date: | 2004-11-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of thrombin bound to heparin
J.Biol.Chem., 280, 2005
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1XXF
 | | Crystal Structure of the FXIa Catalytic Domain in Complex with Ecotin Mutant (EcotinP) | | Descriptor: | Coagulation factor XI, Ecotin, SODIUM ION | | Authors: | Jin, L, Pandey, P, Babine, R.E, Gorga, J.C, Seidl, K.J, Gelfand, E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2004-11-04 | | Release date: | 2004-11-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structures of the FXIa Catalytic Domain in Complex with Ecotin Mutants Reveal Substrate-like Interactions
J.Biol.Chem., 280, 2005
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1UVU
 | | BOVINE THROMBIN--BM12.1700 COMPLEX | | Descriptor: | 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER, THROMBIN | | Authors: | Engh, R.A, Huber, R. | | Deposit date: | 1996-10-16 | | Release date: | 1997-11-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Structure, 4, 1996
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2Y82
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y80
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2WPI
 | | factor IXa superactive double mutant | | Descriptor: | CALCIUM ION, COAGULATION FACTOR IXA HEAVY CHAIN, COAGULATION FACTOR IXA LIGHT CHAIN, ... | | Authors: | Zogg, T, Brandstetter, H. | | Deposit date: | 2009-08-06 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural Basis of the Cofactor- and Substrate-Assisted Activation of Human Coagulation Factor Ixa
Structure, 17, 2009
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2WYG
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2009-11-16 | | Release date: | 2010-12-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
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2XC4
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-16 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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2XC0
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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