PDB Entry (6sfg)
PDB ID: 6sfg Resolution: 1.23 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32259333 DOI: 10.1002/chem.202000759
Protein
Protein Name: 3-dehydroquinate dehydratase
Uniprot ID/ACC: P24670 (AROD_SALTI) Organism: Salmonella typhi
Gene Symbol: aroD Gene ID: -
Protein Class: LYASE
Ligand
Ligand Name:   (3S,7R,8S)-7,8-dihydroxy-1-oxaspiro[2.5]octane-5-carboxylic acid
Canonical SMILES:   O[C@@H]1C[C@H](C[C@]2(CO2)[C@H]1O)C(O)=O
Standard InChI:   InChI=1S/C8H12O5/c9-5-1-4(7(11)12)2-8(3-13-8)6(5)10/h4-6,9-10H,1-3H2,(H,11,12)/t4-,5-,6+,8+/m1/s1
HET Code:   FQZ PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C8H12O5 Mol. Weight:   188.06847 logP:   -1.0282
HBD:   3 HBA:   4
#Rotatable Bonds:   1 TPSA:   90.29
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening LYS 170 A 8.27 5.06 Epoxide
Binding Affinity
-