PDB Entry (6slx)
PDB ID: 6slx Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32501690 DOI: 10.1021/acs.jmedchem.9b01942
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:   AZ-010
Canonical SMILES:   NC(=N)c1cc(cs1)-c1cccc(NC(=O)C=C)c1
Standard InChI:   InChI=1S/C14H13N3OS/c1-2-13(18)17-11-5-3-4-9(6-11)10-7-12(14(15)16)19-8-10/h2-8H,1H2,(H3,15,16)(H,17,18)
HET Code:   KM8 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C14H13N3OS Mol. Weight:   271.07794 logP:   2.82367
HBD:   3 HBA:   3
#Rotatable Bonds:   4 TPSA:   78.97
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 38 A 53.5 10.48 Vinyl Carbonyl
Binding Affinity
-