PDB Entry (4xz9)
PDB ID: 4xz9 Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26131847 DOI: 10.1021/acs.biochem.5b00283
Protein
Protein Name: Probable transaldolase
Uniprot ID/ACC: Q9HKI3 (TAL_THEAC) Organism: Thermoplasma acidophilum (strain ATCC 25905 / DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165)
Gene Symbol: tal Gene ID: 1456197
Protein Class: TRANSFERASE
Ligand
Ligand Name:   Dihydroxyacetone
Canonical SMILES:   OCC(=O)CO
Standard InChI:   InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
HET Code:   PDO PubChem:   670
DrugBank:   DB01775 ChEMBL:   CHEMBL1229937
Molecular Formula:   C3H6O3 Mol. Weight:   90.03169 logP:   -1.4599
HBD:   2 HBA:   3
#Rotatable Bonds:   2 TPSA:   57.53
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 86 B 6.47 6.26 Ketone
Binding Affinity
-