PDB Entry (5tkn)
PDB ID: 5tkn Resolution: 1.92 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28972169 DOI: 10.1074/jbc.M117.811034
Protein
Protein Name: Fructose-bisphosphate aldolase
Uniprot ID/ACC: Q8I8I2 (Q8I8I2_TOXGO) Organism: Toxoplasma gondii
Gene Symbol: ald1 Gene ID: -
Protein Class: LYASE
Ligand
Ligand Name:   Fructose-1,6-bisphosphate
Canonical SMILES:   O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
Standard InChI:   InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
HET Code:   P6F PubChem:   84951
DrugBank:   DB13863 ChEMBL:   CHEMBL1235112
Molecular Formula:   C6H14O12P2 Mol. Weight:   339.99606 logP:   -3.1432
HBD:   7 HBA:   8
#Rotatable Bonds:   9 TPSA:   211.28
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 231 A 11.62 8.65 Ketone
Binding Affinity
-