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2BVS
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BU of 2bvs by Molmil
Human thrombin complexed with fragment-based small molecules occupying the S1 pocket
Descriptor: ALPHA THROMBIN, HIRUDIN VARIANT-2, N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE
Authors:Neumann, T, Junker, H.-D, Keil, O, Burkert, K, Ottleben, H, Gamer, J, Sekul, R, Deppe, H, Feurer, A, Tomandl, D, Metz, G.
Deposit date:2005-07-04
Release date:2006-10-25
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Lett.Drug Des.Discovery, 2, 2005
2BXT
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BU of 2bxt by Molmil
Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker
Descriptor: 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL, ALPHA THROMBIN, HIRUDIN VARIANT-2
Authors:Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A.
Deposit date:2005-07-27
Release date:2006-10-26
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
1IHT
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BU of 1iht by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF HUMAN ALPHA-THROMBIN AND NON-HYDROLYZABLE BIFUNCTIONAL INHIBITORS, HIRUTONIN-2 AND HIRUTONIN-6
Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUTONIN-6
Authors:Zdanov, A, Cygler, M.
Deposit date:1993-08-04
Release date:1994-01-31
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of the complex of human alpha-thrombin and nonhydrolyzable bifunctional inhibitors, hirutonin-2 and hirutonin-6.
Proteins, 17, 1993
1IHS
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BU of 1ihs by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF HUMAN ALPHA-THROMBIN AND NON-HYDROLYZABLE BIFUNCTIONAL INHIBITORS, HIRUTONIN-2 AND HIRUTONIN-6
Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUTONIN
Authors:Zdanov, A, Cygler, M.
Deposit date:1993-08-04
Release date:1994-01-31
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the complex of human alpha-thrombin and nonhydrolyzable bifunctional inhibitors, hirutonin-2 and hirutonin-6.
Proteins, 17, 1993
2BXU
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Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker
Descriptor: 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL, ALPHA THROMBIN, HIRUDIN
Authors:Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A.
Deposit date:2005-07-27
Release date:2006-10-26
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
2BVR
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BU of 2bvr by Molmil
Human thrombin complexed with fragment-based small molecules occupying the S1 pocket
Descriptor: 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE, ALPHA THROMBIN, HIRUDIN VARIANT-2
Authors:Neumann, T, Junker, H.-D, Keil, O, Burkert, K, Ottleben, H, Gamer, J, Sekul, R, Deppe, H, Feurer, A, Tomandl, D, Metz, G.
Deposit date:2005-07-04
Release date:2006-10-25
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Lett.Drug Des.Discovery, 2, 2005
1JWT
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CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH A NOVEL BICYCLIC LACTAM INHIBITOR
Descriptor: 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE, Prothrombin
Authors:Levesque, S, St-Denis, Y, Bachand, B, Preville, P, Leblond, L, Winocour, P.D, Edmunds, J.J, Rubin, J.R, Siddiqui, M.A.
Deposit date:2001-09-05
Release date:2002-02-27
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Novel bicyclic lactam inhibitors of thrombin: potency and selectivity optimization through P1 residues.
Bioorg.Med.Chem.Lett., 11, 2001
2C8W
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BU of 2c8w by Molmil
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
2C8Z
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BU of 2c8z by Molmil
thrombin inhibitors
Descriptor: 1-(3-CHLOROPHENYL)METHANAMINE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ...
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 (2.14 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2CN0
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BU of 2cn0 by Molmil
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
2C93
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BU of 2c93 by Molmil
thrombin inhibitors
Descriptor: DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-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:2005-12-09
Release date:2006-07-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8X
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BU of 2c8x by Molmil
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:2023-12-13
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
1K21
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BU of 1k21 by Molmil
HUMAN THROMBIN-INHIBITOR COMPLEX
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ...
Authors:Stubbs, M.T, Musil, D.
Deposit date:2001-09-26
Release date:2002-05-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
J.Mol.Biol., 313, 2001
2C90
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BU of 2c90 by Molmil
thrombin inhibitors
Descriptor: 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ...
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 (2.25 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2CF9
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BU of 2cf9 by Molmil
Complex of recombinant human thrombin with an inhibitor
Descriptor: 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ...
Authors:Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
Deposit date:2006-02-17
Release date:2006-06-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
2C8Y
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BU of 2c8y by Molmil
thrombin inhibitors
Descriptor: DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ...
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 (2.2 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
1KTT
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BU of 1ktt by Molmil
Thrombin inhibitor complex
Descriptor: 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE, hirudin IIB, thrombin
Authors:Nar, H.
Deposit date:2002-01-17
Release date:2002-02-06
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based design of novel potent nonpeptide thrombin inhibitors.
J.Med.Chem., 45, 2002
2BDY
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BU of 2bdy by Molmil
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
2BVX
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Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker
Descriptor: ALPHA THROMBIN, HIRUDIN VARIANT-2, N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE
Authors:Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A.
Deposit date:2005-07-04
Release date:2006-10-25
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
2ANM
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BU of 2anm by Molmil
Ternary complex of an orally active thrombin inhibitor with human thrombin and a c-terminal hirudin derived exo-sit inhibitor
Descriptor: 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID, thrombin
Authors:Lange, U.E.W, Baucke, D, Hornberger, W, Mack, H, Seitz, W, Hoeffken, H.W.
Deposit date:2005-08-11
Release date:2006-06-13
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Orally active thrombin inhibitors. Part 2: optimization of the P2-moiety
Bioorg.Med.Chem.Lett., 16, 2006
2CF8
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Complex of recombinant human thrombin with an inhibitor
Descriptor: 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ...
Authors:Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
Deposit date:2006-02-17
Release date:2006-06-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
1ID5
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BU of 1id5 by Molmil
CRYSTAL STRUCTURE OF BOVINE THROMBIN COMPLEX WITH PROTEASE INHIBITOR ECOTIN
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ECOTIN, ...
Authors:Wang, S.X, Fletterick, R.J.
Deposit date:2001-04-03
Release date:2001-09-05
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of thrombin-ecotin reveals conformational changes and extended interactions.
Biochemistry, 40, 2001
2ANK
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BU of 2ank by Molmil
orally active thrombin inhibitors in complex with thrombin and an exosite decapeptide
Descriptor: N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]GLYCINE, Thrombin heavy chain, Thrombin light chain, ...
Authors:Lange, U.E.W, Baucke, D, Hornberger, W, Mack, H, Seitz, W, Hoeffken, H.W.
Deposit date:2005-08-11
Release date:2006-11-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Orally active thrombin inhibitors. Part 2: optimization of the P2-moiety
BIOORG.MED.CHEM.LETT., 16, 2006
2B5T
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BU of 2b5t by Molmil
2.1 Angstrom structure of a nonproductive complex between antithrombin, synthetic heparin mimetic SR123781 and two S195A thrombin molecules
Descriptor: 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfonato-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-beta-D-glucopyranuronic acid-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-alpha-L-idopyranuronic acid-(1-4)-methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Johnson, D.J, Li, W, Luis, S.A, Carrell, R.W, Huntington, J.A.
Deposit date:2005-09-29
Release date:2006-09-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of monomeric native antithrombin reveals a novel reactive center loop conformation.
J.Biol.Chem., 281, 2006
1K22
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HUMAN THROMBIN-INHIBITOR COMPLEX
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ...
Authors:Stubbs, M.T, Musil, D.
Deposit date:2001-09-26
Release date:2002-05-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
J.Mol.Biol., 313, 2001

221051

數據於2024-06-12公開中

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