PDB Entry (3mbf) |
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PDB ID: 3mbf | Resolution: 2.37 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21904050 | DOI: 10.1107/S1744309111021841 | |
Protein |
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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 |
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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 |
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