PDB Entry (6r5l)
PDB ID: 6r5l Resolution: 1.88 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-006
Canonical SMILES:   C[C@@H](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N
Standard InChI:   InChI=1S/C13H18N4S2/c1-7(5-14)17-10-2-8(6-18)3-11-9(10)4-12(19-11)13(15)16/h2-4,7,17-18H,5-6,14H2,1H3,(H3,15,16)/t7-/m0/s1
HET Code:   JT2 PubChem:   146170549
DrugBank:   - ChEMBL:   -
Molecular Formula:   C13H18N4S2 Mol. Weight:   294.0973 logP:   2.37427
HBD:   5 HBA:   5
#Rotatable Bonds:   5 TPSA:   87.92
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Disulfide Formation CYS 38 A 61.4 99.99 Thiol
Binding Affinity
-