1XM1
 
 | | Nonbasic Thrombin Inhibitor Complex | | Descriptor: | Hirudin, N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE, thrombin | | Authors: | Friedrich, R, Bode, W, Schwienhorst, A. | | Deposit date: | 2004-10-01 | | Release date: | 2005-05-10 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Nonbasic Thrombin Inhibitor Complex
To be Published
|
|
4HTC
 | | THE REFINED STRUCTURE OF THE HIRUDIN-THROMBIN COMPLEX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | | Authors: | Tulinsky, A, Rydel, T.J, Bode, W, Huber, R. | | Deposit date: | 1993-06-25 | | Release date: | 1994-01-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Refined structure of the hirudin-thrombin complex.
J.Mol.Biol., 221, 1991
|
|
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
|
|
4E05
 | | Anophelin from the malaria vector inhibits thrombin through a novel reverse-binding mechanism | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Salivary anti-thrombin peptide anophelin, ... | | Authors: | Figueiredo, A.C, de Sanctis, D, Gutierrez-Gallego, R, Cereija, T.B, Macedo-Ribeiro, S, Fuentes-Prior, P, Pereira, P.J.B. | | Deposit date: | 2012-03-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | Unique thrombin inhibition mechanism by anophelin, an anticoagulant from the malaria vector.
Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
6T7H
 | | Crystal structure of Thrombin in complex with macrocycle N14-PR4-A | | Descriptor: | (14S,17R)-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Angelini, A, Kumar, M.G, Heinis, C, Cendron, L. | | Deposit date: | 2019-10-22 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Macrocycle synthesis strategy based on step-wise "adding and reacting" three components enables screening of large combinatorial libraries.
Chem Sci, 11, 2020
|
|
5TO3
 | | Crystal structure of thrombin mutant W215A/E217A fused to EGF456 of thrombomodulin via a 31-residue linker and bound to PPACK | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose-(1-4)-[beta-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-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, ... | | Authors: | Barranco-Medina, S, Murphy, M, Pelc, L, Chen, Z, Di Cera, E, Pozzi, N. | | Deposit date: | 2016-10-16 | | Release date: | 2017-03-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Rational Design of Protein C Activators.
Sci Rep, 7, 2017
|
|
1LHD
 | | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROLYS-OH | | Descriptor: | AC-(D)PHE-PRO-BOROLYS-OH, ALPHA-THROMBIN, HIRUDIN | | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | | Deposit date: | 1994-12-27 | | Release date: | 1996-11-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Biochemistry, 34, 1995
|
|
6PX5
 | | CRYSTAL STRUCTURE OF HUMAN MEIZOTHROMBIN DESF1 MUTANT S195A bound with PPACK | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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: | Pelc, L.A, Koester, S.K, Chen, Z, Gistover, N, Di Cera, E. | | Deposit date: | 2019-07-24 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Residues W215, E217 and E192 control the allosteric E*-E equilibrium of thrombin.
Sci Rep, 9, 2019
|
|
1LHF
 | | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BORO-HOMOLYS-OH | | Descriptor: | AC-(D)PHE-PRO-BOROHOMOLYS-OH, ALPHA-THROMBIN, HIRUDIN | | Authors: | Weber, P.C, Lee, S.L, Lewandowski, F.A, Schadt, M.C, Chang, C.H, Kettner, C.A. | | Deposit date: | 1994-12-27 | | Release date: | 1996-11-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Biochemistry, 34, 1995
|
|
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
|
|
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
|
|
1ABJ
 | |
1HAI
 | | THE ISOMORPHOUS STRUCTURES OF PRETHROMBIN2, HIRUGEN-AND PPACK-THROMBIN: CHANGES ACCOMPANYING ACTIVATION AND EXOSITE BINDING TO THROMBIN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | | Authors: | Tulinsky, A, Vijayalakshmi, J. | | Deposit date: | 1994-06-27 | | Release date: | 1994-12-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The isomorphous structures of prethrombin2, hirugen-, and PPACK-thrombin: changes accompanying activation and exosite binding to thrombin.
Protein Sci., 3, 1994
|
|
3JZ2
 | | Crystal structure of human thrombin mutant N143P in E* form | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Thrombin heavy chain, ... | | Authors: | Niu, W, Chen, Z, Bush-Pelc, L.A, Bah, A, Gandhi, P.S, Di Cera, E. | | Deposit date: | 2009-09-22 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mutant N143P reveals how Na+ activates thrombin
J.Biol.Chem., 284, 2009
|
|
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
|
|
3GIS
 | |
1KTS
 | | Thrombin Inhibitor Complex | | Descriptor: | 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER, 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 (2.4 Å) | | Cite: | Structure-based design of novel potent nonpeptide thrombin inhibitors.
J.Med.Chem., 45, 2002
|
|
2H9T
 | | Crystal structure of human alpha-thrombin in complex with suramin | | Descriptor: | 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID, PPACK active site thrombin inhibitor, Thrombin | | Authors: | Lima, L.M.T.R, Polikarpov, I, Monteiro, R.Q. | | Deposit date: | 2006-06-11 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and thermodynamic analysis of thrombin:suramin interaction in solution and crystal phases.
Biochim.Biophys.Acta, 1794, 2009
|
|
1CGL
 | | Structure of the catalytic domain of fibroblast collagenase complexed with an inhibitor | | Descriptor: | CALCIUM ION, FIBROBLAST COLLAGENASE, N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide, ... | | Authors: | Lovejoy, B, Cleasby, A, Hassell, A.M, Longley, K, Luther, M.A, Weigl, D, Mcgeehan, G, Mcelroy, A.B, Drewry, D, Lambert, M.H, Jordan, S.R. | | Deposit date: | 1993-11-17 | | Release date: | 1995-02-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the catalytic domain of fibroblast collagenase complexed with an inhibitor.
Science, 263, 1994
|
|
3DT0
 | | Understanding Thrombin Inhibition | | Descriptor: | Hirudin variant-1, N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-07-14 | | Release date: | 2009-06-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Understanding Thrombin Inhibition
To be Published
|
|
1NRR
 | |
4H6T
 | | Crystal structure of prethrombin-2 mutant E14eA/D14lA/E18A/S195A | | Descriptor: | PHOSPHATE ION, Prothrombin | | Authors: | Pozzi, N, Chen, Z, Zapata, F, Pelc, L.A, Di Cera, E. | | Deposit date: | 2012-09-19 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Autoactivation of thrombin precursors.
J.Biol.Chem., 288, 2013
|
|
4HFP
 | | Structure of thrombin mutant S195a bound to the active site inhibitor argatroban | | Descriptor: | (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid, Prothrombin, SODIUM ION | | Authors: | Pozzi, N, Chen, Z, Zapata, F, Lin, W, Barranco-Medina, S, Pelc, L.A, Di Cera, E. | | Deposit date: | 2012-10-05 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Autoactivation of thrombin precursors.
J.Biol.Chem., 288, 2013
|
|
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
|
|
1NRS
 | |
