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 |
||
- |