PDB Entry (4xz9) |
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PDB ID: 4xz9 | Resolution: 1.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26131847 | DOI: 10.1021/acs.biochem.5b00283 | |
Protein |
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Protein Name: Probable transaldolase | |
Uniprot ID/ACC: Q9HKI3 (TAL_THEAC) | Organism: Thermoplasma acidophilum (strain ATCC 25905 / DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165) |
Gene Symbol: tal | Gene ID: 1456197 |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: Dihydroxyacetone | ||
Canonical SMILES: OCC(=O)CO | ||
Standard InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 | ||
HET Code: PDO | PubChem: 670 | |
DrugBank: DB01775 | ChEMBL: CHEMBL1229937 | |
Molecular Formula: C3H6O3 | Mol. Weight: 90.03169 | logP: -1.4599 |
HBD: 2 | HBA: 3 | |
#Rotatable Bonds: 2 | TPSA: 57.53 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Imine Condensation | LYS 86 | B | 6.47 | 6.26 | Ketone |
Binding Affinity |
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