2VWL
 
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLUORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-HYDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2VVV
 | | Aminopyrrolidine-related triazole Factor Xa inhibitor | | Descriptor: | 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-12 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2VWO
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2VWM
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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2VWN
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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3D49
 | | Thrombin Inhibition | | Descriptor: | BENZAMIDINE, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-05-14 | | Release date: | 2009-04-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Understanding Thrombin Inhibition
To be Published
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3DA9
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3BEI
 | | Crystal structure of the slow form of thrombin in a self_inhibited conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin | | Authors: | Gandhi, P.S, Chen, Z, Mathews, F.S, Di Cera, E. | | Deposit date: | 2007-11-19 | | Release date: | 2007-12-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural identification of the pathway of long-range communication in an allosteric enzyme.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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3BV9
 | | Structure of Thrombin Bound to the Inhibitor FM19 | | Descriptor: | FM19 inhibitor, GLYCEROL, IODIDE ION, ... | | Authors: | Nieman, M.T, Burke, F, Warnock, M, Zhou, Y, Sweigert, J, Chen, A, Ricketts, D, Lucchesi, B.R, Chen, Z, Di Cera, E, Hilfinger, J, Mosberg, H.I, Schmaier, A.H. | | Deposit date: | 2008-01-05 | | Release date: | 2008-03-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Thrombostatin FM compounds: direct thrombin inhibitors - mechanism of action in vitro and in vivo.
J.Thromb.Haemost., 6, 2008
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3C27
 | | Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors | | Descriptor: | Hirudin-3A, N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | | Authors: | Spurlino, J.C, McMillan, M, Lewandowski, F, Milligan, C. | | Deposit date: | 2008-01-24 | | Release date: | 2009-02-17 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.182 Å) | | Cite: | Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
To be Published
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3DFJ
 | | Crystal structure of human Prostasin | | Descriptor: | CHLORIDE ION, Prostasin | | Authors: | Su, H.P, Rickert, K.W, Darke, P.L, Munshi, S.K. | | Deposit date: | 2008-06-12 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure of human prostasin, a target for the regulation of hypertension.
J.Biol.Chem., 283, 2008
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3DFL
 | | Crystal structure of human Prostasin complexed to 4-guanidinobenzoic acid | | Descriptor: | 4-carbamimidamidobenzoic acid, Prostasin | | Authors: | Su, H.P, Rickert, K.W, Darke, P.L, Munshi, S.K. | | Deposit date: | 2008-06-12 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of human prostasin, a target for the regulation of hypertension.
J.Biol.Chem., 283, 2008
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3BSQ
 | | Crystal structure of human kallikrein 7 produced as a secretion protein in E.coli | | Descriptor: | Kallikrein-7, SULFATE ION | | Authors: | Fernandez, I.S, Standker, L, Magert, H.J, Forssmann, W.G, Gimenez-Gallego, G, Romero, A. | | Deposit date: | 2007-12-26 | | Release date: | 2008-04-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of human epidermal kallikrein 7 (hK7) synthesized directly in its native state in E. coli: insights into the atomic basis of its inhibition by LEKTI domain 6 (LD6)
J.Mol.Biol., 377, 2008
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1WAY
 | | Active site thrombin inhibitors | | Descriptor: | 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE, DIMETHYL SULFOXIDE, HIRUGEN, ... | | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | | Deposit date: | 2004-10-28 | | Release date: | 2005-01-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
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3CS7
 | | FACTOR XA IN COMPLEX WITH THE INHIBITOR 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one | | Descriptor: | 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one, CALCIUM ION, Coagulation factor X | | Authors: | Alexander, R.S. | | Deposit date: | 2008-04-09 | | Release date: | 2008-07-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 moieties: discovery of novel, highly potent inhibitors of Factor Xa.
Bioorg.Med.Chem.Lett., 18, 2008
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1WBG
 | | Active site thrombin inhibitors | | Descriptor: | 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE, DIMETHYL SULFOXIDE, HIRUGEN, ... | | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | | Deposit date: | 2004-11-01 | | Release date: | 2005-01-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
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3DHK
 | | Bisphenylic Thrombin Inhibitors | | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-06-18 | | Release date: | 2009-05-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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4UHL
 | | HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN P1 SPACE GROUP | | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Hargrove, T.Y, Wawrzak, Z, I Lepesheva, G. | | Deposit date: | 2015-03-24 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Human Sterol 14Alpha-Demethylase (Cyp51) as a Target for Anticancer Chemotherapy: Towards Structure-Aided Drug Design.
J.Lipid Res., 57, 2016
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1W7G
 | | Alpha-thrombin complex with sulfated hirudin (residues 54-65) and L- Arginine template inhibitor CS107 | | Descriptor: | HIRUDIN I, N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE, THROMBIN | | Authors: | Remiche, J, Sauvage, E, Herman, R, Charlier, P. | | Deposit date: | 2004-09-02 | | Release date: | 2006-05-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, Synthesis and Evaluation of Graftable Thrombin Inhibitors for the Preparation of Blood-Compatible Polymer Materials.
Org.Biomol.Chem., 3, 2005
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3BEF
 | | Crystal structure of thrombin bound to the extracellular fragment of PAR1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Proteinase-activated receptor 1, Prothrombin | | Authors: | Gandhi, P.S, Bah, A, Chen, Z, Mathews, F.S, Di Cera, E. | | Deposit date: | 2007-11-17 | | Release date: | 2008-01-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural identification of the pathway of long-range communication in an allosteric enzyme.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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3BG8
 | | Crystal structure of Factor XIa in complex with Clavatadine A | | Descriptor: | BENZAMIDINE, Coagulation factor XIa light chain, N-(4-carbamimidamidobutyl)ethanamide, ... | | Authors: | Xue, Y, Oster, L. | | Deposit date: | 2007-11-26 | | Release date: | 2008-12-09 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Clavatadine A, a natural product with selective recognition and irreversible inhibition of factor XIa.
J.Med.Chem., 51, 2008
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3BF6
 | | Thrombin:suramin complex | | Descriptor: | 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID, PHE-PRO-ARG, Thrombin, ... | | Authors: | Lima, L.M.T.R, Polikarpov, I, Monteiro, R.Q. | | Deposit date: | 2007-11-20 | | Release date: | 2007-12-25 | | Last modified: | 2015-07-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and thermodynamic analysis of thrombin:suramin interaction in solution and crystal phases.
Biochim.Biophys.Acta, 1794, 2009
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4UHI
 | | HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN C121 SPACE GROUP | | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Hargrove, T.Y, Wawrzak, Z, I Lepesheva, G. | | Deposit date: | 2015-03-24 | | Release date: | 2016-06-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Human Sterol 14Alpha-Demethylase (Cyp51) as a Target for Anticancer Chemotherapy: Towards Structure-Aided Drug Design.
J.Lipid Res., 57, 2016
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3E0P
 | | The X-ray structure of Human Prostasin in complex with a covalent benzoxazole inhibitor | | Descriptor: | GLYCEROL, Prostasin, benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate | | Authors: | Spraggon, G, Hornsby, M, Shipway, A, Harris, J.L, Lesley, S.A. | | Deposit date: | 2008-07-31 | | Release date: | 2008-09-09 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Bioorg.Med.Chem.Lett., 18, 2008
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3E3T
 | | Structure of porcine pancreatic elastase with the magic triangle I3C | | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Elastase-1, IODIDE ION, ... | | Authors: | Beck, T, Gruene, T, Sheldrick, G.M. | | Deposit date: | 2008-08-08 | | Release date: | 2008-10-28 | | Last modified: | 2012-04-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A magic triangle for experimental phasing of macromolecules
Acta Crystallogr.,Sect.D, 64, 2008
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