PDB Entry (5ff7) |
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PDB ID: 5ff7 | Resolution: 2.09 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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Protein Name: Tagatose 1,6-diphosphate aldolase 2 | |
Uniprot ID/ACC: P63705 (LACD2_STRP1) | Organism: Streptococcus pyogenes serotype M1 |
Gene Symbol: lacD2 | Gene ID: - |
Protein Class: LYASE |
Ligand |
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Ligand Name: dihydroxyacetonephosphate | ||
Canonical SMILES: OCC(=O)COP(O)(O)=O | ||
Standard InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) | ||
HET Code: G3P | PubChem: 668 | |
DrugBank: DB04326 | ChEMBL: CHEMBL1161998 | |
Molecular Formula: C3H7O6P | Mol. Weight: 169.99803 | logP: -1.3429 |
HBD: 3 | HBA: 4 | |
#Rotatable Bonds: 4 | TPSA: 104.06 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Imine Condensation | LYS 205 | A | 9.72 | 9.66 | Ketone |
Binding Affinity |
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