2MOA
 
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7QUV
 | | Crystal structure of human Calprotectin (S100A8/S100A9) in complex with Peptide 3 | | Descriptor: | 1,2-ETHANEDIOL, 4-methanoyl-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid, AMINO GROUP, ... | | Authors: | Diaz-Perlas, C, Heinis, C, Pojer, F, Lau, K. | | Deposit date: | 2022-01-19 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | High-affinity peptides developed against calprotectin and their application as synthetic ligands in diagnostic assays.
Nat Commun, 14, 2023
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6Z48
 | | Crystal structure of Thrombin in complex with macrocycle X1vE | | Descriptor: | 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Angelini, A, Habeshian, S, Heinis, C, Cendron, L. | | Deposit date: | 2020-05-23 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Synthesis and direct assay of large macrocycle diversities by combinatorial late-stage modification at picomole scale.
Nat Commun, 13, 2022
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3QN7
 | | Potent and selective bicyclic peptide inhibitor (UK18) of human urokinase-type plasminogen activator(uPA) | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, Bicyclic peptide inhibitor, Urokinase-type plasminogen activator | | Authors: | Angelini, A, Cendron, L, Touati, J, Winter, G, Zanotti, G, Heinis, C. | | Deposit date: | 2011-02-08 | | Release date: | 2012-02-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Bicyclic peptide inhibitor reveals large contact interface with a protease target
Acs Chem.Biol., 7, 2012
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4GLY
 | | Human urokinase-type plasminogen activator uPA in complex with the two-disulfide bridge peptide UK504 | | Descriptor: | BICYCLIC PEPTIDE INHIBITOR UK504, CHLORIDE ION, GLYCEROL, ... | | Authors: | Buth, S.A, Leiman, P.G, Chen, S, Heinis, C. | | Deposit date: | 2012-08-15 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.518 Å) | | Cite: | Bicyclic Peptide Ligands Pulled out of Cysteine-Rich Peptide Libraries.
J.Am.Chem.Soc., 135, 2013
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6GWE
 | | Crystal structure of Thrombin bound to P2 macrocycle | | Descriptor: | (10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cendron, L, Angelini, A, Kale, S.S, Bergeron-Brlek, M, Wu, Y, Heinis, C. | | Deposit date: | 2018-06-23 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Thiol-to-amine cyclization reaction enables screening of large libraries of macrocyclic compounds and the generation of sub-kilodalton ligands.
Sci Adv, 5, 2019
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8ASE
 | | Crystal structure of Thrombin in complex with macrocycle T3 | | Descriptor: | (8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chinellato, M, Angelini, A, Nielsen, A, Heinis, C, Cendron, L. | | Deposit date: | 2022-08-19 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of Thrombin in complex with optimized macrocycles T1 and T3
To Be Published
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8ASF
 | | Crystal structure of Thrombin in complex with macrocycle T1 | | Descriptor: | 5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide, Thrombin heavy chain, Thrombin light chain | | Authors: | Chinellato, M, Angelini, A, Nielsen, A, Heinis, C, Cendron, L. | | Deposit date: | 2022-08-19 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Crystal structure of Thrombin in complex with optimized macrocycles T1 and T3
To Be Published
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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
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6TWC
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6TWB
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4JK5
 | | Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Ser) | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, CHLORIDE ION, HEXAETHYLENE GLYCOL, ... | | Authors: | Buth, S.A, Leiman, P.G, Chen, S, Heinis, C. | | Deposit date: | 2013-03-09 | | Release date: | 2013-07-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Improving binding affinity and stability of Peptide ligands by substituting glycines with d-amino acids.
Chembiochem, 14, 2013
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4JK6
 | | Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Aba) | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, CHLORIDE ION, HEXAETHYLENE GLYCOL, ... | | Authors: | Buth, S.A, Leiman, P.G, Chen, S, Heinis, C. | | Deposit date: | 2013-03-09 | | Release date: | 2013-07-17 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Improving binding affinity and stability of Peptide ligands by substituting glycines with d-amino acids.
Chembiochem, 14, 2013
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4MNV
 | | Crystal structure of bicyclic peptide UK729 bound as an acyl-enzyme intermediate to urokinase-type plasminogen activator (uPA) | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, ACETATE ION, GLYCEROL, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4MNW
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK749 | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, ACETATE ION, GLYCEROL, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4MNY
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK903 | | Descriptor: | ACETATE ION, GLYCEROL, N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide), ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4MNX
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK811 | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, GLYCEROL, SULFATE ION, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4OS7
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK607 (bicyclic) | | Descriptor: | ACETATE ION, GLYCEROL, SULFATE ION, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2014-02-12 | | Release date: | 2014-09-24 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides.
Nat Chem, 6, 2014
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4OS2
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK602 (bicyclic 1) | | Descriptor: | ACETATE ION, SULFATE ION, Urokinase-type plasminogen activator, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2014-02-12 | | Release date: | 2014-09-24 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides.
Nat Chem, 6, 2014
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4OS5
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4OS1
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK601 (bicyclic 1) | | Descriptor: | ACETATE ION, SULFATE ION, Urokinase-type plasminogen activator, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2014-02-12 | | Release date: | 2014-09-24 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides.
Nat Chem, 6, 2014
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4OS4
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK603 (bicyclic 1) | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2014-02-12 | | Release date: | 2014-09-24 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides.
Nat Chem, 6, 2014
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4OS6
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK604 (bicyclic 2) | | Descriptor: | ACETATE ION, SULFATE ION, Urokinase-type plasminogen activator, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2014-02-12 | | Release date: | 2014-09-24 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides.
Nat Chem, 6, 2014
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