PDB Entry (4clm)
PDB ID: 4clm Resolution: 1.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25370445 DOI: 10.1039/c4ob01782j
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,5R,7R,8S)-5,7,8-Trihydroxy-1-oxaspiro[2.5]octane-5-carboxylic acid
Canonical SMILES:   O[C@@H]1C[C@@](O)(C[C@]2(CO2)[C@H]1O)C(O)=O
Standard InChI:   InChI=1S/C8H12O6/c9-4-1-7(13,6(11)12)2-8(3-14-8)5(4)10/h4-5,9-10,13H,1-3H2,(H,11,12)/t4-,5+,7-,8+/m1/s1
HET Code:   WPL PubChem:   101889489
DrugBank:   - ChEMBL:   -
Molecular Formula:   C8H12O6 Mol. Weight:   204.06339 logP:   -1.9133
HBD:   4 HBA:   5
#Rotatable Bonds:   1 TPSA:   110.52
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening LYS 170 B 10.85 - Epoxide
Binding Affinity
-