PDB Entry (6hkb)
PDB ID: 6hkb Resolution: 1.7 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30707565 DOI: 10.1021/jacs.8b11658
Protein
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
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
-