PDB Entry (6r5l) |
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PDB ID: 6r5l | Resolution: 1.88 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32501690 | DOI: 10.1021/acs.jmedchem.9b01942 | |
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: 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 |
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