PDB Entry (2xm7) |
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PDB ID: 2xm7 | Resolution: 2.22 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20946900 | DOI: 10.1016/J.JMB.2010.09.067 | |
Protein |
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Protein Name: 4-hydroxyphenylpyruvate 3-dimethylallyltransferase | |
Uniprot ID/ACC: Q8GHB2 (CLOQ_STRRC) | Organism: Streptomyces roseochromogenus subsp. oscitans |
Gene Symbol: cloQ | Gene ID: - |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: 3-(4-hydroxyphenyl)-2-oxopropanoic acid | ||
Canonical SMILES: OC(=O)C(=O)Cc1ccc(O)cc1 | ||
Standard InChI: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) | ||
HET Code: 34H | PubChem: 979 | |
DrugBank: DB07718 | ChEMBL: CHEMBL607712 | |
Molecular Formula: C9H8O4 | Mol. Weight: 180.04225 | logP: 0.5884 |
HBD: 2 | HBA: 3 | |
#Rotatable Bonds: 3 | TPSA: 74.6 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Hemi(thio)acetalization | CYS 215 | A | 25.72 | 15.89 | Ketone |
Binding Affinity |
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