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:   {[(1S,2S,3R,5S)-5-carboxy-1,2,3-trihydroxycyclohexyl]methyl}(hydroxy)azanium
Canonical SMILES:   O[NH2+]C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O
Standard InChI:   InChI=1S/C8H15NO6/c10-5-1-4(7(12)13)2-8(14,3-9-15)6(5)11/h4-6,9-11,14-15H,1-3H2,(H,12,13)/p+1/t4-,5+,6-,8-/m0/s1
HET Code:   FSQ PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C8H16NO6+ Mol. Weight:   222.09721 logP:   -3.1135
HBD:   6 HBA:   5
#Rotatable Bonds:   3 TPSA:   134.83
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution LYS 170 A 8.27 5.06 Aminium Ion
Binding Affinity
-