PDB Entry (3ud6)
PDB ID: 3ud6 Resolution: 2.09 Å Exp. Method: X-RAY DIFFRACTION
PMID: 22075445 DOI: 10.1016/j.jmb.2011.10.043
Protein
Protein Name: RETRO-ALDOLASE
Uniprot ID/ACC: - Organism: synthetic construct
Gene Symbol: - Gene ID: -
Protein Class: LYASE
Ligand
Ligand Name:   1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE
Canonical SMILES:   CC(=O)CC(=O)c(c1)ccc(c12)cc(cc2)OC
Standard InChI:   InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3
HET Code:   3NK PubChem:   23342785
DrugBank:   - ChEMBL:   -
Molecular Formula:   C15H14O3 Mol. Weight:   242.0943 logP:   3.0102
HBD:   0 HBA:   3
#Rotatable Bonds:   4 TPSA:   43.37
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 159 A 20.18 7.2 Ketone
Binding Affinity
-