PDB Entry (5mi6)
PDB ID: 5mi6 Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29163914 DOI: 10.1039/c7sc01966a
Protein
Protein Name: O-GlcNAcase BT_4395
Uniprot ID/ACC: Q89ZI2 (OGA_BACTN) Organism: Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482)
Gene Symbol: BT_4395 Gene ID: 31618140
Protein Class: HYDROLASE
Ligand
Ligand Name:   N-(4-ethoxyquinazolin-2-yl)prop-2-enamide
Canonical SMILES:   c1cccc(c12)nc(NC(=O)C=C)nc2OCC
Standard InChI:   InChI=1S/C13H13N3O2/c1-3-11(17)15-13-14-10-8-6-5-7-9(10)12(16-13)18-4-2/h3,5-8H,1,4H2,2H3,(H,14,15,16,17)
HET Code:   7NQ PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C13H13N3O2 Mol. Weight:   243.10077 logP:   2.153
HBD:   1 HBA:   4
#Rotatable Bonds:   4 TPSA:   64.11
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 550 A 58.07 10.35 Vinyl Carbonyl
Binding Affinity
-