2C8X
 
 | | 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
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2B8O
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2BDG
 | | Human Kallikrein 4 complex with nickel and p-aminobenzamidine | | Descriptor: | CHLORIDE ION, Kallikrein-4, NICKEL (II) ION, ... | | Authors: | Debela, M, Bode, W, Goettig, P, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2005-10-20 | | Release date: | 2006-10-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of human tissue kallikrein 4: activity modulation by a specific zinc binding site.
J.Mol.Biol., 362, 2006
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1ZHP
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-K505 Mutant) | | Descriptor: | BENZAMIDINE, GLUTATHIONE, coagulation factor XI | | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2005-04-26 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors.
Acta Crystallogr.,Sect.D, 61, 2005
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2CV3
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2A1D
 | | Staphylocoagulase bound to bovine thrombin | | 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: | Friedrich, R, Panizzi, P, Kawabata, S, Bode, W, Bock, P.E, Fuentes-Prior, P. | | Deposit date: | 2005-06-20 | | Release date: | 2005-09-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural Basis for Reduced Staphylocoagulase-mediated Bovine Prothrombin Activation
J.Biol.Chem., 281, 2006
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2D1J
 | | Factor Xa in complex with the inhibitor 2-[[4-[(5-chloroindol-2-yl)sulfonyl]piperazin-1-yl] carbonyl]thieno[3,2-b]pyridine n-oxide | | Descriptor: | 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE, CALCIUM ION, Coagulation factor X, ... | | Authors: | Suzuki, M. | | Deposit date: | 2005-08-24 | | Release date: | 2006-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, synthesis, and biological activity of non-basic compounds as factor Xa inhibitors: SAR study of S1 and aryl binding sites.
Bioorg.Med.Chem., 13, 2005
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2CN0
 | | 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
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1ZHM
 | | Crystal Structure of the Catalytic Domain of the Coagulation Factor XIa in Complex with Benzamidine (S434A-T475A-K437 Mutant) | | Descriptor: | BENZAMIDINE, GLUTATHIONE, coagulation factor XI | | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2005-04-26 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors.
Acta Crystallogr.,Sect.D, 61, 2005
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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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2C90
 | | 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
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2C93
 | | 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
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2C8Z
 | | 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
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2C8Y
 | | 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
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2DE9
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4BP9
 | | Oligopeptidase B from Trypanosoma brucei with covalently bound antipain - closed form | | Descriptor: | ANTIPAIN, OLIGOPEPTIDASSE B | | Authors: | Canning, P, Rea, D, Morty, R, Fulop, V. | | Deposit date: | 2013-05-23 | | Release date: | 2014-02-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structures of Trypanosoma Brucei Oligopeptidase B Broaden the Paradigm of Catalytic Regulation in Prolyl Oligopeptidase Family Enzymes.
Plos One, 8, 2013
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7NE5
 | | catalytically non active S532A mutant of oligopeptidase B from S. proteomaculans with modified hinge region | | Descriptor: | Oligopeptidase B, SPERMINE | | Authors: | Petrenko, D.E, Nikolaeva, A.Y, Lazarenko, V.A, Dorovatovskiy, P.V, Vlaskina, A.V, Mikhailova, A.G, Rakitina, T.V, Timofeev, V.I. | | Deposit date: | 2021-02-03 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | First Crystal Structure of Bacterial Oligopeptidase B in an Intermediate State: The Roles of the Hinge Region Modification and Spermine.
Biology (Basel), 10, 2021
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7OB1
 | | OLIGOPEPTIDASE B FROM S. PROTEOMACULANS WITH MODIFIED HINGE | | Descriptor: | Oligopeptidase B, SPERMINE | | Authors: | Petrenko, D.E, Nikolaeva, A.Y, Lazarenko, V.A, Dorovatovskiy, P.V, Vlaskina, A.V, Korzhenevskiy, D.A, Mikhailova, A.G, Rakitina, T.V, Timofeev, V.I. | | Deposit date: | 2021-04-20 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | First Crystal Structure of Bacterial Oligopeptidase B in an Intermediate State: The Roles of the Hinge Region Modification and Spermine.
Biology (Basel), 10, 2021
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8CD8
 | | Ulilysin - C269A with AEBSF complex | | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, CALCIUM ION, GLY-SER-SER, ... | | Authors: | Rodriguez-Banqueri, A, Eckhard, U, Gomis-Ruth, F.X. | | Deposit date: | 2023-01-30 | | Release date: | 2023-03-22 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural insights into latency of the metallopeptidase ulilysin (lysargiNase) and its unexpected inhibition by a sulfonyl-fluoride inhibitor of serine peptidases.
Dalton Trans, 52, 2023
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8CDB
 | | Proulilysin E229A structure | | Descriptor: | CALCIUM ION, Ulilysin, ZINC ION | | Authors: | Rodriguez-Banqueri, A, Eckhard, U, Gomis-Ruth, F.X. | | Deposit date: | 2023-01-30 | | Release date: | 2023-03-22 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Structural insights into latency of the metallopeptidase ulilysin (lysargiNase) and its unexpected inhibition by a sulfonyl-fluoride inhibitor of serine peptidases.
Dalton Trans, 52, 2023
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1QJ1
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | Authors: | Jhoti, H, Cleasby, A. | | Deposit date: | 1999-06-21 | | Release date: | 2000-06-22 | | Last modified: | 2018-05-30 | | Method: | X-RAY DIFFRACTION (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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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: | 2013-02-27 | | 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
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1QJ7
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-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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1MQ5
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1MUE
 | | Thrombin-Hirugen-L405,426 | | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
Bioorg.Med.Chem.Lett., 13, 2003
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