Covpdb









PDB Entry (4i3u)
PDB ID: 4i3u Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24361046 DOI: 10.1016/j.chembiol.2013.11.006
Protein
Protein Name: Phosphonoacetaldehyde dehydrogenase
Uniprot ID/ACC: Q92UV7 (PHNY_RHIME) Organism: Rhizobium meliloti (strain 1021) (Ensifer meliloti) (Sinorhizobium meliloti)
Gene Symbol: phnY Gene ID: -
Protein Class: OXIDOREDUCTASE
Ligand
Ligand Name:   Phosphonoacetaldehyde
Canonical SMILES:   OP(O)(=O)CC=O
Standard InChI:   InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
HET Code:   POA PubChem:   490
DrugBank:   DB03174 ChEMBL:   CHEMBL1235378
Molecular Formula:   C2H5O4P Mol. Weight:   123.992546 logP:   -0.637
HBD:   2 HBA:   2
#Rotatable Bonds:   2 TPSA:   74.6
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 291 A 15.49 16.46 Aldehyde
Binding Affinity
-