PDB Entry (4kic) |
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PDB ID: 4kic | Resolution: 2.43 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24914966 | DOI: 10.1107/S1399004714005239 | |
Protein |
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Protein Name: Phenylpyruvate C(3)-methyltransferase | |
Uniprot ID/ACC: Q643C8 (MPPJ_STRHY) | Organism: Streptomyces hygroscopicus |
Gene Symbol: mppJ | Gene ID: - |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: phenylpyruvate | ||
Canonical SMILES: OC(=O)C(=O)Cc1ccccc1 | ||
Standard InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) | ||
HET Code: HF2 | PubChem: 997 | |
DrugBank: DB03884 | ChEMBL: CHEMBL1162488 | |
Molecular Formula: C9H8O3 | Mol. Weight: 164.04735 | logP: 0.8828 |
HBD: 1 | HBA: 2 | |
#Rotatable Bonds: 3 | TPSA: 54.37 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Hemi(thio)acetalization | CYS 319 | A | 53.54 | 12.17 | Ketone |
Binding Affinity |
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