PDB Entry (5f4s) |
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PDB ID: 5f4s | Resolution: 1.72 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: 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 205 | A | 10.86 | 8.59 | Ketone |
Binding Affinity |
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