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1AWH	NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT Descriptor: 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID, ALPHA THROMBIN Authors: Jhoti, H, Cleasby, A, Wonacott, A. Deposit date: 1997-10-02 Release date: 1998-10-28 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (3 Å) Cite: Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies. Biochemistry, 37, 1998
1BBR	THE STRUCTURE OF RESIDUES 7-16 OF THE A ALPHA CHAIN OF HUMAN FIBRINOGEN BOUND TO BOVINE THROMBIN AT 2.3 ANGSTROMS RESOLUTION Descriptor: EPSILON-THROMBIN, FIBRINOGEN ALPHA/ALPHA-E CHAIN PRECURSOR Authors: Martin, P, Edwards, B. Deposit date: 1992-04-27 Release date: 1994-01-31 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (2.3 Å) Cite: The structure of residues 7-16 of the A alpha-chain of human fibrinogen bound to bovine thrombin at 2.3-A resolution. J.Biol.Chem., 267, 1992
1EB1	Complex structure of human thrombin with N-methyl-arginine inhibitor Descriptor: 3-CYCLOHEXYL-D-ALANYL-L-PROLYL-N~2~-METHYL-L-ARGININE, PEPTIDE INHIBITOR, THROMBIN HEAVY CHAIN, ... Authors: Friedrich, R, Steinmetzer, T, Bode, W. Deposit date: 2001-07-18 Release date: 2002-01-28 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.8 Å) Cite: The Methyl Group of N(Alpha)(Me)Arg-Containing Peptides Disturbs the Active-Site Geometry of Thrombin, Impairing Efficient Cleavage J.Mol.Biol., 316, 2002
3U98	Human Thrombin In Complex With MI001 Descriptor: (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... Authors: Biela, A, Heine, A, Klebe, G. Deposit date: 2011-10-18 Release date: 2012-10-24 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Thrombin Inhibition To be Published
1ETS	REFINED 2.3 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF BOVINE THROMBIN COMPLEXES FORMED WITH THE BENZAMIDINE AND ARGININE-BASED THROMBIN INHIBITORS NAPAP, 4-TAPAP AND MQPA: A STARTING POINT FOR IMPROVING ANTITHROMBOTICS Descriptor: 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine, EPSILON-THROMBIN Authors: Bode, W, Brandstetter, H. Deposit date: 1992-07-06 Release date: 1994-01-31 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Refined 2.3 A X-ray crystal structure of bovine thrombin complexes formed with the benzamidine and arginine-based thrombin inhibitors NAPAP, 4-TAPAP and MQPA. A starting point for improving antithrombotics. J.Mol.Biol., 226, 1992
1AFE	HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP Descriptor: 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ... Authors: De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P. Deposit date: 1997-03-06 Release date: 1997-12-03 Last modified: 2023-08-02 Method: X-RAY DIFFRACTION (2 Å) Cite: Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study. J.Mol.Biol., 269, 1997
1HXF	HUMAN THROMBIN COMPLEX WITH HIRUDIN VARIANT Descriptor: HIRUDIN VARIANT, THROMBIN Authors: Tulinsky, A, Zhang, E. Deposit date: 1996-09-09 Release date: 1997-01-27 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (2.1 Å) Cite: The molecular environment of the Na+ binding site of thrombin. Biophys.Chem., 63, 1997
1BMN	HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090) Descriptor: ALPHA-THROMBIN, HIRUDIN I, [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE Authors: Malley, M, Sack, J. Deposit date: 1995-11-14 Release date: 1996-12-07 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Crystallographic determination of the structures of human alpha-thrombin complexed with BMS-186282 and BMS-189090. Protein Sci., 5, 1996
3TU7	Human alpha-thrombin complexed with N-(methylsulfonyl)-D-phenylalanyl-N-((1-carbamimidoyl-4-piperidinyl)methyl)-l-prolinamide (BMS-189664) Descriptor: Hirudin variant-2, N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide, Prothrombin Authors: Malley, M, Sack, J.S. Deposit date: 2011-09-16 Release date: 2011-10-12 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (2.49 Å) Cite: Molecular design and structure-activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664. Bioorg.Med.Chem.Lett., 12, 2002
1BTH	STRUCTURE OF THROMBIN COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR Descriptor: BOVINE PANCREATIC TRYPSIN INHIBITOR, THROMBIN Authors: Van De Locht, A, Bode, W, Stubbs, M.T. Deposit date: 1996-12-03 Release date: 1997-12-24 Last modified: 2021-11-03 Method: X-RAY DIFFRACTION (2.3 Å) Cite: The thrombin E192Q-BPTI complex reveals gross structural rearrangements: implications for the interaction with antithrombin and thrombomodulin. EMBO J., 16, 1997
1C1V	RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES Descriptor: BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE, Hirudin-2, SODIUM ION, ... Authors: Katz, B.A, Luong, C. Deposit date: 1999-07-21 Release date: 2000-07-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Design of potent selective zinc-mediated serine protease inhibitors. Nature, 391, 1998
1EOL	Design of P1' and P3' residues of trivalent thrombin inhibitors and their crystal structures Descriptor: ALPHA THROMBIN, THROMBIN INHIBITOR P628 Authors: Slon-Usakiewicz, J.J, Sivaraman, J, Li, Y, Cygler, M, Konishi, Y. Deposit date: 2000-03-23 Release date: 2000-05-03 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Design of P1' and P3' residues of trivalent thrombin inhibitors and their crystal structures. Biochemistry, 39, 2000
1BMM	HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-4-[(AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY-2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE (BMS-186282) Descriptor: ALPHA-THROMBIN, HIRUDIN I, S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE Authors: Malley, M, Sack, J. Deposit date: 1995-11-14 Release date: 1996-12-07 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Crystallographic determination of the structures of human alpha-thrombin complexed with BMS-186282 and BMS-189090. Protein Sci., 5, 1996
1HUT	THE STRUCTURE OF ALPHA-THROMBIN INHIBITED BY A 15-MER SINGLE-STRANDED DNA APTAMER Descriptor: ALPHA-Thrombin heavy chain, ALPHA-Thrombin light chain, D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide, ... Authors: Padmanabhan, K, Padmanabhan, K.P, Ferrara, J.D, Sadler, J.E, Tulinsky, A. Deposit date: 1993-05-27 Release date: 1994-06-22 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.9 Å) Cite: The structure of alpha-thrombin inhibited by a 15-mer single-stranded DNA aptamer. J.Biol.Chem., 268, 1993
1C1W	RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES Descriptor: BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE, Hirudin-2, SODIUM ION, ... Authors: Katz, B.A, Luong, C. Deposit date: 1999-07-21 Release date: 2000-07-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Design of potent selective zinc-mediated serine protease inhibitors. Nature, 391, 1998
1P8V	CRYSTAL STRUCTURE OF THE COMPLEX OF PLATELET RECEPTOR GPIB-ALPHA AND ALPHA-THROMBIN AT 2.6A Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIISOPROPYL PHOSPHONATE, ... Authors: Dumas, J.J, Kumar, R, Seehra, J, Somers, W.S, Mosyak, L. Deposit date: 2003-05-07 Release date: 2003-07-22 Last modified: 2021-10-27 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Crystal Structure of the GpIbalpha-Thrombin Complex Essential for Platelet Aggregation Science, 301, 2003
1PPB	THE REFINED 1.9 ANGSTROMS CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN: INTERACTION WITH D-PHE-PRO-ARG CHLOROMETHYLKETONE AND SIGNIFICANCE OF THE TYR-PRO-PRO-TRP INSERTION SEGMENT Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide Authors: Bode, W. Deposit date: 1991-10-24 Release date: 1994-01-31 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (1.92 Å) Cite: The refined 1.9 A crystal structure of human alpha-thrombin: interaction with D-Phe-Pro-Arg chloromethylketone and significance of the Tyr-Pro-Pro-Trp insertion segment. EMBO J., 8, 1989
1NO9	Design of weakly basic thrombin inhibitors incorporating novel P1 binding functions: molecular and X-ray crystallographic studies. Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha Thrombin, N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE, ... Authors: De Simone, G, Menchise, V, Omaggio, S, Pedone, C, Scozzafava, A, Supuran, C.T. Deposit date: 2003-01-16 Release date: 2003-08-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.9 Å) Cite: DESIGN OF WEAKLY BASIC THROMBIN INHIBITORS INCORPORATING NOVEL P1 BINDING FUNCTIONS: MOLECULAR AND X-RAY CRYSTALLOGRAPHIC STUDIES Biochemistry, 42, 2003
1NRR	Crystallographic structures of Thrombin complexed with Thrombin receptor peptides: Existence of expected and novel binding modes Descriptor: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Proteinase-activated receptor 1, Thrombin heavy chain, ... Authors: Tulinsky, A, Mathews, I.I. Deposit date: 1994-01-18 Release date: 1994-05-31 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Crystallographic structures of thrombin complexed with thrombin receptor peptides: existence of expected and novel binding modes. Biochemistry, 33, 1994
1NU9	Staphylocoagulase-Prethrombin-2 complex Descriptor: IMIDAZOLE, MERCURY (II) ION, N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... Authors: Friedrich, R, Bode, W, Fuentes-Prior, P, Panizzi, P, Bock, P.E. Deposit date: 2003-01-31 Release date: 2003-10-07 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Staphylocoagulase is a prototype for the mechanism of cofactor-induced zymogen activation NATURE, 425, 2003
1NRP	CRYSTALLOGRAPHIC STRUCTURES OF THROMBIN COMPLEXED WITH THROMBIN RECEPTOR PEPTIDES: EXISTENCE OF EXPECTED AND NOVEL BINDING MODES Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), RECEPTOR BASED PEPTIDE NR'S Authors: Tulinsky, A, Mathews, I.I. Deposit date: 1994-01-18 Release date: 1994-05-31 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (3 Å) Cite: Crystallographic structures of thrombin complexed with thrombin receptor peptides: existence of expected and novel binding modes. Biochemistry, 33, 1994
1NRQ	CRYSTALLOGRAPHIC STRUCTURES OF THROMBIN COMPLEXED WITH THROMBIN RECEPTOR PEPTIDES: EXISTENCE OF EXPECTED AND NOVEL BINDING MODES Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), RECEPTOR BASED PEPTIDE D-FPR'S Authors: Tulinsky, A, Mathews, I.I. Deposit date: 1994-01-18 Release date: 1994-05-31 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (3.5 Å) Cite: Crystallographic structures of thrombin complexed with thrombin receptor peptides: existence of expected and novel binding modes. Biochemistry, 33, 1994
1OYT	COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR Descriptor: (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE, CALCIUM ION, Hirudin IIB, ... Authors: Banner, D.W, Olsen, J.A. Deposit date: 2003-04-07 Release date: 2003-06-24 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.67 Å) Cite: A Fluorine Scan of Thrombin Inhibitors to Map the Fluorophilicity/Fluorophobicity of an Enzyme Active Site: Evidence for CF...C=O Interactions. Angew.Chem.Int.Ed.Engl., 42, 2003
1NU7	Staphylocoagulase-Thrombin Complex Descriptor: IMIDAZOLE, MERCURY (II) ION, N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... Authors: Friedrich, R, Bode, W, Fuentes-Prior, P, Panizzi, P, Bock, P.E. Deposit date: 2003-01-31 Release date: 2003-10-07 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Staphylocoagulase is a prototype for the mechanism of cofactor-induced zymogen activation NATURE, 425, 2003
1QJ6	Novel Covalent Active Site Thrombin Inhibitors Descriptor: 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN Authors: Jhoti, H, Cleasby, A. Deposit date: 1999-06-22 Release date: 2000-06-22 Last modified: 2018-05-30 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999

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