7O5S
 
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-167 | | Descriptor: | 14-3-3 protein sigma, 4-methanoyl-~{N}-[(3-methoxyphenyl)methyl]benzamide, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-09 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7O6J
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-083 | | Descriptor: | (5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-11 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7OPW
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7OQ7
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7OQW
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7OR3
 | | Ternary complex of 14-3-3 sigma, NotchpS1917 phosphopeptide, and WQ136 | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Centorrino, F, Wu, Q, Ottmann, C. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7OQS
 | | Ternary complex of 14-3-3 sigma, Amot-p130 phosphopeptide, and WQ177 | | Descriptor: | 14-3-3 protein sigma, 2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide, Amot-p130 phosphopeptide (pS175), ... | | Authors: | Centorrino, F, Ottmann, C. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7OQU
 | | Ternary complex of 14-3-3 sigma, Amot-p130 phosphopeptide, and WQ180 | | Descriptor: | (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide, 14-3-3 protein sigma, Amot-p130 phosphopeptide (pS175), ... | | Authors: | Centorrino, F, Ottmann, C. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7ORG
 | | Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ162 | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, Cyclin-dependent kinase inhibitor 1B, ... | | Authors: | Centorrino, F, Wu, Q, Ottmann, C. | | Deposit date: | 2021-06-05 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7ORH
 | | Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ178 | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, Cyclin-dependent kinase inhibitor 1B, ... | | Authors: | Centorrino, F, Wu, Q, Ottmann, C. | | Deposit date: | 2021-06-05 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7ORS
 | | Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ147 | | Descriptor: | (4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Centorrino, F, Wu, Q, Ottmann, C. | | Deposit date: | 2021-06-06 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7OQJ
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7OR8
 | | Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ136 | | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Centorrino, F, Wu, Q, Ottmann, C. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7ORT
 | | Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ176 | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, Cyclin-dependent kinase inhibitor 1B, ... | | Authors: | Centorrino, F, Wu, Q, Ottmann, C. | | Deposit date: | 2021-06-06 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7OQ8
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7OQG
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5J31
 | | Crystal structure of 14-3-3zeta in complex with an alkyne cross-linked cyclic peptide derived from ExoS | | Descriptor: | 14-3-3 protein zeta/delta, BENZOIC ACID, Exoenzyme S | | Authors: | Wallraven, K, Cromm, P, Bier, D, Glas, A, Grossmann, T. | | Deposit date: | 2016-03-30 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Constraining an Irregular Peptide Secondary Structure through Ring-Closing Alkyne Metathesis.
Chembiochem, 17, 2016
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5C4O
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5C4T
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5C4U
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5C4S
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7NP5
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM216 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-26 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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7NPC
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma | | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-26 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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7NEC
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-03 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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7NP6
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-26 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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