6YMP
 
 | | Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine, DIMETHYL SULFOXIDE, ... | | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | 登録日 | 2020-04-09 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54)
To be published
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6YQV
 | | Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloranylthiophene-2-sulfonamide, DIMETHYL SULFOXIDE, ... | | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | 登録日 | 2020-04-18 | | 公開日 | 2021-04-28 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94)
To be published
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6XVD
 | | Crystal structure of complex of urokinase and a upain-1 variant(W3F) in pH7.4 condition | | 分子名称: | Urokinase-type plasminogen activator, upain-1-W3F | | 著者 | Xue, G.P, Xie, X, Zhou, Y, Yuan, C, Huang, M.D, Jiang, L.G. | | 登録日 | 2020-01-21 | | 公開日 | 2020-02-19 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Insight to the residue in P2 position prevents the peptide inhibitor from being hydrolyzed by serine proteases.
Biosci.Biotechnol.Biochem., 84, 2020
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6Z8W
 | | X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3G), which contains 1-beta-D-glucopyranosyl residue in the side chain of Thy3 at N3. | | 分子名称: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ... | | 著者 | Troisi, R, Timofeev, E.N, Sica, F. | | 登録日 | 2020-06-02 | | 公開日 | 2021-01-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | 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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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. | | 分子名称: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ... | | 著者 | Troisi, R, Timofeev, E.N, Sica, F. | | 登録日 | 2020-06-02 | | 公開日 | 2021-01-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | | 主引用文献 | 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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6Z8V
 | | X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3L), which contains 1-beta-D-lactopyranosyl residue in the side chain of Thy3 at N3. | | 分子名称: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ... | | 著者 | Troisi, R, Timofeev, E.N, Sica, F. | | 登録日 | 2020-06-02 | | 公開日 | 2021-01-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | 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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6YSX
 | | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | 登録日 | 2020-04-23 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80)
To be published
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4DTG
 | | Hemostatic effect of a monoclonal antibody mAb 2021 blocking the interaction between FXa and TFPI in a rabbit hemophilia model | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, Humanized recombinant FAB fragment, ... | | 著者 | Svensson, L.A, Breinholt, J, Krogh, B.O, Hilden, I. | | 登録日 | 2012-02-21 | | 公開日 | 2012-06-13 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Hemostatic effect of a monoclonal antibody mAb 2021 blocking the interaction between FXa and TFPI in a rabbit hemophilia model.
Blood, 119, 2012
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4DZR
 | | The crystal structure of protein-(glutamine-N5) methyltransferase (release factor-specific) from Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 | | 分子名称: | ACETATE ION, CALCIUM ION, GLYCEROL, ... | | 著者 | Tan, K, Chhor, G, Bearden, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2012-03-01 | | 公開日 | 2012-03-14 | | 実験手法 | X-RAY DIFFRACTION (2.551 Å) | | 主引用文献 | The crystal structure of protein-(glutamine-N5) methyltransferase (release factor-specific) from Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446
To be Published
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5JZY
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-05-17 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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5L30
 | | Factor VIIa in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | | 分子名称: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | | 著者 | Wei, A. | | 登録日 | 2016-08-02 | | 公開日 | 2016-09-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5L6N
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5L2Y
 | | Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid | | 分子名称: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | | 著者 | Wei, A. | | 登録日 | 2016-08-02 | | 公開日 | 2016-09-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5L2Z
 | | Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid | | 分子名称: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | | 著者 | Wei, A. | | 登録日 | 2016-08-02 | | 公開日 | 2016-09-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5JB9
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5JFD
 | | Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | | 分子名称: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-04-19 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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5LPD
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | | 分子名称: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-08-12 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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5LCE
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-06-21 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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6BJR
 | | Crystal structure of prothrombin mutant S101C/A470C | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Prothrombin, ... | | 著者 | Chinnaraj, M, Chen, Z, Pelc, L, Grese, Z, Bystranowska, D, Di Cera, E, Pozzi, N. | | 登録日 | 2017-11-06 | | 公開日 | 2018-06-27 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (6 Å) | | 主引用文献 | Structure of prothrombin in the closed form reveals new details on the mechanism of activation.
Sci Rep, 8, 2018
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6C2W
 | | Crystal structure of human prothrombin mutant S101C/A470C | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Prothrombin, ... | | 著者 | Chinnaraj, M, Chen, Z, Pelc, L, Grese, Z, Bystranowska, D, Di Cera, E, Pozzi, N. | | 登録日 | 2018-01-09 | | 公開日 | 2018-02-28 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (4.12 Å) | | 主引用文献 | Structure of prothrombin in the closed form reveals new details on the mechanism of activation.
Sci Rep, 8, 2018
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6CYM
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6C0S
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5I4Q
 | | Contact-dependent inhibition system from Escherichia coli NC101 - ternary CdiA/CdiI/EF-Tu complex (domains 2 and 3) | | 分子名称: | CHLORIDE ION, Contact-dependent inhibitor A, Contact-dependent inhibitor I, ... | | 著者 | Michalska, K, Stols, L, Eschenfeldt, W, Hayes, C.S, Goulding, C.W, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes (UC4CDI) | | 登録日 | 2016-02-12 | | 公開日 | 2017-06-28 | | 最終更新日 | 2019-12-25 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Structure of a novel antibacterial toxin that exploits elongation factor Tu to cleave specific transfer RNAs.
Nucleic Acids Res., 45, 2017
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4JK6
 | | Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Aba) | | 分子名称: | 1,3,5-tris(bromomethyl)benzene, CHLORIDE ION, HEXAETHYLENE GLYCOL, ... | | 著者 | Buth, S.A, Leiman, P.G, Chen, S, Heinis, C. | | 登録日 | 2013-03-09 | | 公開日 | 2013-07-17 | | 最終更新日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Improving binding affinity and stability of Peptide ligands by substituting glycines with d-amino acids.
Chembiochem, 14, 2013
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4JK5
 | | Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Ser) | | 分子名称: | 1,3,5-tris(bromomethyl)benzene, CHLORIDE ION, HEXAETHYLENE GLYCOL, ... | | 著者 | Buth, S.A, Leiman, P.G, Chen, S, Heinis, C. | | 登録日 | 2013-03-09 | | 公開日 | 2013-07-17 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Improving binding affinity and stability of Peptide ligands by substituting glycines with d-amino acids.
Chembiochem, 14, 2013
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