PDB Entry (6hkb) |
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PDB ID: 6hkb | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30707565 | DOI: 10.1021/jacs.8b11658 | |
Protein |
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Protein Name: 14-3-3 protein sigma | |
Uniprot ID/ACC: P31947 (1433S_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: SFN | Gene ID: 2810 |
Protein Class: SIGNALING PROTEIN |
Ligand |
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Ligand Name: (10R,11S,13R)-2,12,15,15-tetramethyl-11-phenyl-14-oxa-5,6-dithia-2,9,12-triazahexadecane-10,13-diol | ||
Canonical SMILES: CN(C)CCSSCCNC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)c1ccccc1 | ||
Standard InChI: InChI=1S/C20H33N3O3S2/c1-20(2,3)26-19(25)23(6)17(16-10-8-7-9-11-16)18(24)21-12-14-27-28-15-13-22(4)5/h7-11,17H,12-15H2,1-6H3,(H,21,24)/t17-/m0/s1 | ||
HET Code: G8Q | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C20H33N3O3S2 | Mol. Weight: 427.62 | logP: 2.61 |
HBD: 1 | HBA: 3 | |
#Rotatable Bonds: 12 | TPSA: 61.88 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Disulfide Formation | CYS 42 | A | 63.86 | 99.99 | Disulfide |
Binding Affinity |
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