PDB Entry (3mbf)
PDB ID: 3mbf Resolution: 2.37 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21904050 DOI: 10.1107/S1744309111021841
Protein
Protein Name: Fructose-bisphosphate aldolase
Uniprot ID/ACC: Q8SSM8 (ALF_ENCCU) Organism: Encephalitozoon cuniculi (strain GB-M1) (Microsporidian parasite)
Gene Symbol: ECU01_0240 Gene ID: 860198
Protein Class: LYASE
Ligand
Ligand Name:   1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM)
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:   2FP PubChem:   16070015
DrugBank:   - ChEMBL:   CHEMBL1229927
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 221 A 9.4 8.68 Ketone
Binding Affinity
-