1ZTK
 
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide | | Descriptor: | 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE, Coagulation factor XI, SULFATE ION | | Authors: | Nagafuji, P, Jin, L, Rynkiewicz, M, Quinn, J, Bibbins, F, Meyers, H, Babine, R.E, Strickler, J.E, Abdel-Meguid, S.S. | | Deposit date: | 2005-05-27 | | Release date: | 2006-05-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Pyrimidinone Inhibitors of a Thrombolytic Protease
To be Published
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2BDH
 | | Human Kallikrein 4 complex with zinc and p-aminobenzamidine | | Descriptor: | Kallikrein-4, P-AMINO BENZAMIDINE, ZINC ION | | Authors: | Debela, M, Bode, W, Goettig, P, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2005-10-20 | | Release date: | 2006-10-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of human tissue kallikrein 4: activity modulation by a specific zinc binding site.
J.Mol.Biol., 362, 2006
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2BDY
 | | thrombin in complex with inhibitor | | Descriptor: | Hirudin IIIB', N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE, SODIUM ION, ... | | Authors: | Xue, Y. | | Deposit date: | 2005-10-21 | | Release date: | 2006-10-24 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Phenolic P2/P3 core motif as thrombin inhibitors--design, synthesis, and X-ray co-crystal structure.
Bioorg.Med.Chem.Lett., 16, 2006
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1ZTL
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with N-[4-Guanidino-1-(thiazole-2-carbonyl)-butyl]-2-{6-oxo-5-[(quinolin-8-ylmethyl)-amino]-2-m-tolyl-6H-pyrimidin-1-yl}-acetamide | | Descriptor: | Coagulation factor XI, N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-1-YL}-ACETAMIDE, SULFATE ION | | Authors: | Nagafuji, P, Jin, L, Rynkiewicz, M, Quinn, J, Bibbins, F, Meyers, H, Babine, R, Strickler, J.E, Abdel-Meguid, S.S. | | Deposit date: | 2005-05-27 | | Release date: | 2006-05-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Pyrimidinone Inhibitors of a Thrombolytic Protease
To be Published
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1ZTJ
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Benzylamino-2-methylsulfanyl-6-oxo-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide | | Descriptor: | 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE, BICARBONATE ION, Coagulation factor XI, ... | | Authors: | Nagafuji, P, Jin, L, Rynkiewicz, M, Quinn, J, Bibbins, F, Meyers, H, Babine, R.E, Strickler, J.E, Abdel-Meguid, S.S. | | Deposit date: | 2005-05-27 | | Release date: | 2006-05-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pyrimidinone Inhibitors of a Thrombolytic Protease
To be Published
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1ZSJ
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with N-(7-Carbamimidoyl-naphthalen-1-yl)-3-hydroxy-2-methyl-benzamide | | Descriptor: | BICARBONATE ION, Coagulation factor XI, N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE, ... | | Authors: | Guo, Z, Bannister, T, Noll, R, Jin, L, Rynkiewicz, M, Bibbins, F, Magee, S, Gorga, J, Babine, R.E, Strickler, J.E, Meyers, H.V, Abdel-Meguid, S.S. | | Deposit date: | 2005-05-24 | | Release date: | 2006-05-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and Optimization of Potent and Selective Inhibitors for Human Factor XIa: Substituted Naphthamidine Series
To be Published
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1ZSK
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 6-Carbamimidoyl-4-(3-hydroxy-2-methyl-benzoylamino)-naphthalene-2-carboxylic acid methyl ester | | Descriptor: | 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER, BICARBONATE ION, Coagulation factor XI, ... | | Authors: | Guo, Z, Bannister, T, Noll, R, Jin, L, Rynkiewicz, M, Bibbins, F, Magee, S, Gorga, J, Babine, R.E, Strickler, J.E, Meyers, H.V, Abdel-Meguid, S.S. | | Deposit date: | 2005-05-24 | | Release date: | 2006-05-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and Optimization of Potent and Selective Inhibitors for Human Factor XIa: Substituted Naphthamidine Series
To be Published
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2BDI
 | | Human Kallikrein 4 complex with cobalt and p-aminobenzamidine | | Descriptor: | COBALT (II) ION, Kallikrein-4, P-AMINO BENZAMIDINE | | Authors: | Debela, M, Bode, W, Goettig, P, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2005-10-20 | | Release date: | 2006-10-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of human tissue kallikrein 4: activity modulation by a specific zinc binding site.
J.Mol.Biol., 362, 2006
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2BDG
 | | Human Kallikrein 4 complex with nickel and p-aminobenzamidine | | Descriptor: | CHLORIDE ION, Kallikrein-4, NICKEL (II) ION, ... | | Authors: | Debela, M, Bode, W, Goettig, P, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2005-10-20 | | Release date: | 2006-10-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of human tissue kallikrein 4: activity modulation by a specific zinc binding site.
J.Mol.Biol., 362, 2006
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2C4F
 | | crystal structure of factor VII.stf complexed with pd0297121 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CARBONYL]BEN ZOIC ACID, CALCIUM ION, ... | | Authors: | Kohrt, J.T, Zhang, E. | | Deposit date: | 2005-10-18 | | Release date: | 2006-10-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The Discovery of Fluoropyridine-Based Inhibitors of the Factor Viia/Tf Complex--Part 2
Bioorg.Med.Chem.Lett., 16, 2006
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1QJ6
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | Authors: | Jhoti, H, Cleasby, A. | | Deposit date: | 1999-06-22 | | Release date: | 2000-06-22 | | Last modified: | 2018-05-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999
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1ZHR
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-C482S-K437A Mutant) | | Descriptor: | BENZAMIDINE, coagulation factor XI | | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2005-04-26 | | Release date: | 2005-09-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors.
Acta Crystallogr.,Sect.D, 61, 2005
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1ZGV
 | | Thrombin in complex with an oxazolopyridine inhibitor 2 | | Descriptor: | Hirudin, N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE, Thrombin | | Authors: | Deng, J.Z, McMasters, D.R, Rabbat, P.M, Williams, P.D, Coburn, C.A, Yan, Y, Kuo, L.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Strulovici, B, Vacca, J.P, Lyle, T.A, Burgey, C.S. | | Deposit date: | 2005-04-22 | | Release date: | 2005-09-27 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization.
Bioorg.Med.Chem.Lett., 15, 2005
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1QJ7
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | Authors: | Jhoti, H, Cleasby, A. | | Deposit date: | 1999-06-22 | | Release date: | 2000-06-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999
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1ZOM
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with a peptidomimetic Inhibitor | | Descriptor: | (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE, Coagulation factor XI, SULFATE ION | | Authors: | Lin, J, Deng, H, Jin, L, Pandey, P, Rynkiewicz, M, Bibbins, F, Cantin, S, Quinn, J, Magee, S, Gorga, J. | | Deposit date: | 2005-05-13 | | Release date: | 2006-05-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design, synthesis, and biological evaluation of peptidomimetic inhibitors of factor XIa as novel anticoagulants.
J.Med.Chem., 49, 2006
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1ZSL
 | | Factor XI complexed with a pyrimidinone inhibitor | | Descriptor: | 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE, Coagulation factor XI | | Authors: | Nagafuji, P, Jin, L, Rynkiewicz, M, Quinn, J, Bibbins, F, Meyers, H, Babine, R, Strickler, J, Abdel-Meguid, S. | | Deposit date: | 2005-05-24 | | Release date: | 2006-05-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pyrimidinone Inhibitors of a Thrombolytic Protease
To be Published
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2AER
 | | Crystal Structure of Benzamidine-Factor VIIa/Soluble Tissue Factor complex. | | Descriptor: | BENZAMIDINE, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Bajaj, S.P, Schmidt, A.E, Padmanabhan, K, Bajaj, M.S, Liesum, A, Dumas, J, Prevost, D, Schreuder, H. | | Deposit date: | 2005-07-23 | | Release date: | 2006-07-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | High Resolution Structures of p-Aminobenzamidine- and Benzamidine-VIIa/Soluble Tissue Factor: Unpredicted conformation of the 192-193 peptide bond and mapping of Ca2+, Mg2+, Na+ and Zn2+ sites in factor VIIa
J.Biol.Chem., 281, 2006
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2BZ6
 | | Orally available Factor7a inhibitor | | Descriptor: | (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Obst-Sander, U, Hilpert, K, Kuehne, H, Banner, D.W, Boehm, H.J, Stahl, M, Ackermann, J, Alig, L, Weber, L, Wessel, H.P, Riederer, M.A, Tschopp, T.B, Lave, T. | | Deposit date: | 2005-08-11 | | Release date: | 2006-02-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Dose-Dependant Antithrombotic Activity of an Orally Active Tissue Factor/Factor Viia Inhibitor without Concomitant Enhancement of Bleeding Propensity.
Bioorg.Med.Chem., 14, 2006
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2C8W
 | | thrombin inhibitors | | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C8X
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2A1D
 | | Staphylocoagulase bound to bovine thrombin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, SODIUM ION, ... | | Authors: | Friedrich, R, Panizzi, P, Kawabata, S, Bode, W, Bock, P.E, Fuentes-Prior, P. | | Deposit date: | 2005-06-20 | | Release date: | 2005-09-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural Basis for Reduced Staphylocoagulase-mediated Bovine Prothrombin Activation
J.Biol.Chem., 281, 2006
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1ZHP
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-K505 Mutant) | | Descriptor: | BENZAMIDINE, GLUTATHIONE, coagulation factor XI | | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2005-04-26 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors.
Acta Crystallogr.,Sect.D, 61, 2005
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2CV3
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2D1J
 | | Factor Xa in complex with the inhibitor 2-[[4-[(5-chloroindol-2-yl)sulfonyl]piperazin-1-yl] carbonyl]thieno[3,2-b]pyridine n-oxide | | Descriptor: | 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE, CALCIUM ION, Coagulation factor X, ... | | Authors: | Suzuki, M. | | Deposit date: | 2005-08-24 | | Release date: | 2006-08-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, synthesis, and biological activity of non-basic compounds as factor Xa inhibitors: SAR study of S1 and aryl binding sites.
Bioorg.Med.Chem., 13, 2005
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2CN0
 | | Complex of Recombinant Human Thrombin with a Designed Inhibitor | | Descriptor: | 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ... | | Authors: | Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | | Deposit date: | 2006-05-17 | | Release date: | 2006-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket
Chemmedchem, 1, 2006
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