1TOC
 
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1TQ7
 | | Crystal structure of the anticoagulant thrombin mutant W215A/E217A bound to PPACK | | 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, Prothrombin, ... | | Authors: | Pineda, A.O, Chen, Z.-W, Caccia, S, Savvides, S.N, Waksman, G, Mathews, F.S, Di Cera, E. | | Deposit date: | 2004-06-16 | | Release date: | 2004-08-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The anticoagulant thrombin mutant W215A/E217A has a collapsed primary specificity pocket
J.Biol.Chem., 279, 2004
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1TWX
 | | Crystal structure of the thrombin mutant D221A/D222K | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, Prothrombin | | Authors: | Pineda, A.O, Zhang, E, Guinto, E.R, Savvides, S.N, Tulinsky, A, Di Cera, E. | | Deposit date: | 2004-07-01 | | Release date: | 2005-04-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the thrombin mutant D221A/D222K: the Asp222:Arg187 ion-pair stabilizes the fast form
Biophys.Chem., 112, 2004
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1TOM
 | | ALPHA-THROMBIN COMPLEXED WITH HIRUGEN | | Descriptor: | ALPHA-THROMBIN, HIRUGEN, METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE | | Authors: | Chen, Z. | | Deposit date: | 1996-12-06 | | Release date: | 1997-03-12 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, evaluation, and crystallographic analysis of L-371,912: A potent and selective active-site thrombin inhibitor.
Bioorg.Med.Chem.Lett., 7, 1997
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1UCY
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1SB1
 | | Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7-Tetrahydrobenzothiazole Arginine Side Chain Mimetics | | Descriptor: | N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE, Prothrombin, SODIUM ION, ... | | Authors: | Marinko, P, Krbavcic, A, Mlinsek, G, Solmajer, T, Trampus-Bakija, A, Stegnar, M, Stojan, J, Kikelj, D. | | Deposit date: | 2004-02-09 | | Release date: | 2004-06-08 | | Last modified: | 2011-11-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Novel non-covalent thrombin inhibitors incorporating P(1) 4,5,6,7-tetrahydrobenzothiazole arginine side chain mimetics
Eur.J.Med.Chem., 39, 2004
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1SR5
 | | ANTITHROMBIN-ANHYDROTHROMBIN-HEPARIN TERNARY COMPLEX STRUCTURE | | Descriptor: | 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-deoxy-2,3,6-tri-O-methyl-alpha-D-xylo-hexopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3R,4S,5S,6S)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol-(1-4)-1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol, ... | | Authors: | Dementiev, A, Petitou, M, Gettins, P.G. | | Deposit date: | 2004-03-22 | | Release date: | 2004-08-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The ternary complex of antithrombin-anhydrothrombin-heparin reveals the basis of inhibitor specificity.
Nat.Struct.Mol.Biol., 11, 2004
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1TA6
 | | Crystal structure of thrombin in complex with compound 14b | | Descriptor: | 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE, Hirudin, thrombin | | Authors: | Tucker, T.J, Brady, S.F, Lumma, W.C, Lewis, S.D, Gardel, S.J, Naylor-Olsen, A.M, Yan, Y, Sisko, J.T, Stauffer, K.J, Lucas, B.Y, Lynch, J.J, Cook, J.J, Stranieri, M.T, Holahan, M.A, Lyle, E.A, Baskin, E.P, Chen, I.-W, Dancheck, K.B, Krueger, J.A, Cooper, C.M, Vacca, J.P. | | Deposit date: | 2004-05-19 | | Release date: | 2004-06-08 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and synthesis of a series of potent and orally bioavailable
noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position
J.Med.Chem., 41, 1998
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1SG8
 | | Crystal structure of the procoagulant fast form of thrombin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, thrombin | | Authors: | Pineda, A.O, Carrell, C.J, Bush, L.A, Prasad, S, Caccia, S, Chen, Z.W, Mathews, F.S, Di Cera, E. | | Deposit date: | 2004-02-23 | | Release date: | 2004-06-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular dissection of na+ binding to thrombin.
J.Biol.Chem., 279, 2004
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1RIW
 | | Thrombin in complex with natural product inhibitor Oscillarin | | Descriptor: | (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin IIB, ... | | Authors: | Hanessian, S, Tremblay, M, Petersen, J.F.W. | | Deposit date: | 2003-11-18 | | Release date: | 2004-11-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | The N-acyloxyiminium ion aza-Prins route to octahydroindoles: total synthesis and structural confirmation of the antithrombotic marine natural product oscillarin
J.Am.Chem.Soc., 126, 2004
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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: | 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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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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1T4U
 | | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | | Descriptor: | 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin | | Authors: | Spurlino, J. | | Deposit date: | 2004-04-30 | | Release date: | 2005-03-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 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: | 2024-06-05 | | 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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1SGI
 | | Crystal structure of the anticoagulant slow form of thrombin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, thrombin | | Authors: | Pineda, A.O, Carrell, C.J, Bush, L.A, Prasad, S, Caccia, S, Chen, Z.W, Mathews, F.S, Di Cera, E. | | Deposit date: | 2004-02-23 | | Release date: | 2004-06-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular dissection of na+ binding to thrombin.
J.Biol.Chem., 279, 2004
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1SL3
 | | crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor | | Descriptor: | (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE, Hirudin, thrombin | | Authors: | Young, M.B, Barrow, J.C, Glass, K.L, Lundell, G.F, Newton, C.L, Pellicore, J.M, Rittle, K.E, Selnick, H.G, Stauffer, K.J, Vacca, J.P, Williams, P.D, Bohn, D, Clayton, F.C, Cook, J.J, Krueger, J.A, Kuo, L.C, Lewis, S.D, Lucas, B.J, McMasters, D.R, Miller-Stein, C, Pietrak, B.L. | | Deposit date: | 2004-03-05 | | Release date: | 2004-08-03 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery and evaluation of potent P1 aryl heterocycle-based thrombin inhibitors
J.Med.Chem., 47, 2004
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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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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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1UMA
 | | ALPHA-THROMBIN (HIRUGEN) COMPLEXED WITH NA-(N,N-DIMETHYLCARBAMOYL)-ALPHA-AZALYSINE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUDIN I, ... | | Authors: | Nardini, M, Pesce, A, Rizzi, M, Casale, E, Ferraccioli, R, Balliano, G, Milla, P, Ascenzi, P, Bolognesi, M. | | Deposit date: | 1996-03-26 | | Release date: | 1996-11-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human alpha-thrombin inhibition by the active site titrant N alpha-(N,N-dimethylcarbamoyl)-alpha-azalysine p-nitrophenyl ester: a comparative kinetic and X-ray crystallographic study.
J.Mol.Biol., 258, 1996
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1THP
 | | STRUCTURE OF HUMAN ALPHA-THROMBIN Y225P MUTANT BOUND TO D-PHE-PRO-ARG-CHLOROMETHYLKETONE | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, PROTEIN (THROMBIN HEAVY CHAIN), PROTEIN (THROMBIN LIGHT CHAIN) | | Authors: | Caccia, S, Futterer, K, Di Cera, E, Waksman, G. | | Deposit date: | 1999-01-26 | | Release date: | 1999-03-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unexpected crucial role of residue 225 in serine proteases.
Proc.Natl.Acad.Sci.USA, 96, 1999
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1TBQ
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1TA2
 | | Crystal structure of thrombin in complex with compound 1 | | Descriptor: | 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE, Hirudin, thrombin | | Authors: | Tucker, T.J, Brady, S.F, Lumma, W.C, Lewis, S.D, Gardel, S.J, Naylor-Olsen, A.M, Yan, Y, Sisko, J.T, Stauffer, K.J, Lucas, B.Y, Lynch, J.J, Cook, J.J, Stranieri, M.T, Holahan, M.A, Lyle, E.A, Baskin, E.P, Chen, I.-W, Dancheck, K.B, Krueger, J.A, Cooper, C.M, Vacca, J.P. | | Deposit date: | 2004-05-19 | | Release date: | 2004-06-08 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of a series of potent and orally bioavailable
noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position
J.Med.Chem., 41, 1998
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1TBR
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1SHH
 | | Slow form of Thrombin Bound with PPACK | | 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, thrombin | | Authors: | Pineda, A.O, Carrell, C.J, Bush, L.A, Prasad, S, Caccia, S, Chen, Z.W, Mathews, F.S, Di Cera, E. | | Deposit date: | 2004-02-25 | | Release date: | 2004-06-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Molecular dissection of na+ binding to thrombin.
J.Biol.Chem., 279, 2004
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1SFQ
 | | Fast form of thrombin mutant R(77a)A bound to PPACK | | 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: | Pineda, A.O, Carrell, C.J, Bush, L.A, Prasad, S, Caccia, S, Chen, Z.W, Mathews, F.S, Di Cera, E. | | Deposit date: | 2004-02-20 | | Release date: | 2004-06-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Molecular dissection of na+ binding to thrombin.
J.Biol.Chem., 279, 2004
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