PDB Entry (4s2c)
PDB ID: 4s2c Resolution: 2.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: 27050126 DOI: 10.1107/S2059798316001170
Protein
Protein Name: Transaldolase B
Uniprot ID/ACC: P0A870 (TALB_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: talB Gene ID: 58461421
Protein Class: TRANSFERASE
Ligand
Ligand Name:   Fructose 6-Phosphate
Canonical SMILES:   OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
Standard InChI:   InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
HET Code:   F6R PubChem:   69507
DrugBank:   DB04493 ChEMBL:   CHEMBL1232642
Molecular Formula:   C6H13O9P Mol. Weight:   260.02972 logP:   -3.2602
HBD:   6 HBA:   7
#Rotatable Bonds:   7 TPSA:   164.75
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 132 A 9.56 6.29 Ketone
Binding Affinity
-