2ANM
 
 | | 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
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3B23
 | | Crystal structure of thrombin-variegin complex: Insights of a novel mechanism of inhibition and design of tunable thrombin inhibitors | | Descriptor: | Thrombin heavy chain, Thrombin light chain, Variegin | | Authors: | Koh, C.Y, Kumar, S, Swaminathan, K, Kini, R.M. | | Deposit date: | 2011-07-20 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of thrombin in complex with s-variegin: insights of a novel mechanism of inhibition and design of tunable thrombin inhibitors
Plos One, 6, 2011
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2FES
 | | Orally active thrombin inhibitors | | Descriptor: | Decapeptide Hirudin Analogue, N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE, Thrombin heavy chain, ... | | Authors: | Hoeffken, H.W. | | Deposit date: | 2005-12-16 | | Release date: | 2006-05-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety.
Bioorg.Med.Chem.Lett., 16, 2006
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2A2X
 | | Orally Active Thrombin Inhibitors in Complex with Thrombin Inh12 | | Descriptor: | N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMIDE, Thrombin heavy chain, Thrombin light chain, ... | | Authors: | Lange, U.E.W, Baucke, D, Hornberger, W, Mack, H, Seitz, W, Hoeffken, H.W. | | Deposit date: | 2005-06-23 | | Release date: | 2006-11-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Orally active thrombin inhibitors. Part 2: optimization of the P2-moiety
BIOORG.MED.CHEM.LETT., 16, 2006
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1O0D
 | | Human Thrombin complexed with a d-Phe-Pro-Arg-type Inhibitor and a C-terminal Hirudin derived exo-site inhibitor | | Descriptor: | (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID, Decapeptide Hirudin Analogue, Thrombin heavy chain, ... | | Authors: | Lange, U.E, Bauke, D, Hornberger, W, Mack, H, Seitz, W, Hoeffken, H.W. | | Deposit date: | 2003-02-21 | | Release date: | 2003-10-14 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | D-Phe-Pro-Arg type thrombin inhibitors: unexpected selectivity by modification of the P1 moiety
Bioorg.Med.Chem.Lett., 13, 2003
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2FEQ
 | | orally active thrombin inhibitors | | Descriptor: | Decapeptide Hirudin Analogue, N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE, Thrombin heavy chain, ... | | Authors: | Mack, H, Baucke, D, Hornberger, W, Lange, U.E.W, Hoeffken, H.W. | | Deposit date: | 2005-12-16 | | Release date: | 2006-08-08 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety
Bioorg.Med.Chem.Lett., 16, 2006
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2ANK
 | | 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
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3TU7
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7ZKO
 | | X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form delta | | Descriptor: | 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate, 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | | Authors: | Troisi, R, Sica, F. | | Deposit date: | 2022-04-13 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers.
Mol Ther Nucleic Acids, 30, 2022
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4THN
 | | THE CRYSTAL STRUCTURE OF ALPHA-THROMBIN-HIRUNORM IV COMPLEX REVEALS A NOVEL SPECIFICITY SITE RECOGNITION MODE. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUNORM IV | | Authors: | Lombardi, A, De Simone, G, Nastri, F, Galdiero, S, Della Morte, R, Staiano, N, Pedone, C, Bolognesi, M, Pavone, V. | | Deposit date: | 1998-09-18 | | Release date: | 1999-06-15 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of alpha-thrombin-hirunorm IV complex reveals a novel specificity site recognition mode.
Protein Sci., 8, 1999
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2HNT
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1JWT
 | | 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
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1RD3
 | | 2.5A Structure of Anticoagulant Thrombin Variant E217K | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Carter, W.J, Myles, T, Leung, L.L, Huntington, J.A. | | Deposit date: | 2003-11-05 | | Release date: | 2004-05-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of Anticoagulant Thrombin Variant E217K Provides Insights into Thrombin Allostery
J.Biol.Chem., 279, 2004
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1DM4
 | | SER195ALA MUTANT OF HUMAN THROMBIN COMPLEXED WITH FIBRINOPEPTIDE A (7-16) | | Descriptor: | PROTEIN (ALPHA THROMBIN:LIGHT CHAIN), PROTEIN (FIBRINOPEPTIDE), PROTEIN (MUTANT ALPHA THROMBIN:HEAVY CHAIN) | | Authors: | Krishnan, R, Sadler, E.J, Tulinsky, A. | | Deposit date: | 1999-12-13 | | Release date: | 2000-01-19 | | Last modified: | 2018-03-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the Ser195Ala mutant of human alpha--thrombin complexed with fibrinopeptide A(7--16): evidence for residual catalytic activity.
Acta Crystallogr.,Sect.D, 56, 2000
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1FPH
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6EVV
 | | X-ray structure of the complex between human alpha thrombin and NU172, a duplex/quadruplex 26-mer DNA aptamer, in the presence of potassium ions. | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, GLYCEROL, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Troisi, R, Russo Krauss, I, Sica, F. | | Deposit date: | 2017-11-02 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Several structural motifs cooperate in determining the highly effective anti-thrombin activity of NU172 aptamer.
Nucleic Acids Res., 46, 2018
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2JH5
 | | Human Thrombin Hirugen Inhibitor complex | | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | | Authors: | Senger, S, Chan, C, Convery, M.A, Hubbard, J.A, Young, R.J, Shah, G.P, Watson, N.S. | | Deposit date: | 2007-02-20 | | Release date: | 2007-05-08 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design.
Bioorg.Med.Chem.Lett., 17, 2007
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3HAT
 | | ACTIVE SITE MIMETIC INHIBITION OF THROMBIN | | Descriptor: | FPAM (FIBRINOPEPTIDE A MIMIC), Hirudin variant-2, Thrombin heavy chain, ... | | Authors: | Tulinsky, A, Mathews, I.I. | | Deposit date: | 1994-10-16 | | Release date: | 1995-02-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Active-site mimetic inhibition of thrombin.
Acta Crystallogr.,Sect.D, 51, 1995
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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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1TB6
 | | 2.5A Crystal Structure of the Antithrombin-Thrombin-Heparin Ternary Complex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 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, ... | | Authors: | Li, W, Johnson, D.J, Esmon, C.T, Huntington, J.A. | | Deposit date: | 2004-05-19 | | Release date: | 2004-08-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the antithrombin-thrombin-heparin ternary complex reveals the antithrombotic mechanism of heparin.
Nat.Struct.Mol.Biol., 11, 2004
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1TMU
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2PKS
 | | Thrombin in complex with inhibitor | | Descriptor: | 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE, Hirudin, SODIUM ION, ... | | Authors: | Xue, Y. | | Deposit date: | 2007-04-18 | | Release date: | 2008-04-22 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, synthesis and biological evaluation of thrombin inhibitors based on a pyridine scaffold.
Org.Biomol.Chem., 5, 2007
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6Z8X
 | | X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3Leu), which contains leucyl amide in the side chain of Thy3 at N3. | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ... | | Authors: | Troisi, R, Timofeev, E.N, Sica, F. | | Deposit date: | 2020-06-02 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12.
Mol Ther Nucleic Acids, 23, 2021
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3P70
 | | Structural basis of thrombin-mediated factor V activation: essential role of the hirudin-like sequence Glu666-Glu672 for processing at the heavy chain-B domain junction | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, ... | | Authors: | Corral-Rodriguez, M.A, Bock, P.E, Hernandez-Carvajal, E, Gutierrez-Gallego, R, Fuentes-Prior, P. | | Deposit date: | 2010-10-11 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural basis of thrombin-mediated factor V activation: the Glu666-Glu672 sequence is critical for processing at the heavy chain-B domain junction.
Blood, 117, 2011
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8ASE
 | | Crystal structure of Thrombin in complex with macrocycle T3 | | Descriptor: | (8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chinellato, M, Angelini, A, Nielsen, A, Heinis, C, Cendron, L. | | Deposit date: | 2022-08-19 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of Thrombin in complex with optimized macrocycles T1 and T3
To Be Published
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