PDB Entry (3nev)
PDB ID: 3nev Resolution: 2.19 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21294156 DOI: 10.1002/prot.22949
Protein
Protein Name: Putative 2-dehydro-3-deoxy-D-gluconate aldolase YagE
Uniprot ID/ACC: P75682 (YAGE_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: yagE Gene ID: 944925
Protein Class: LYASE
Ligand
Ligand Name:   2‐keto‐3‐deoxy galactonate
Canonical SMILES:   OC[C@@H](O)[C@H](O)CC(=O)C(O)=O
Standard InChI:   InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1
HET Code:   RSH PubChem:   194024
DrugBank:   - ChEMBL:   -
Molecular Formula:   C6H10O6 Mol. Weight:   178.04774 logP:   -2.2557
HBD:   4 HBA:   5
#Rotatable Bonds:   5 TPSA:   115.06
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 174 A 8.33 - Ketone
Binding Affinity
-