PDB Entry (4kib)
PDB ID: 4kib Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24914966 DOI: 10.1107/S1399004714005239
Protein
Protein Name: Phenylpyruvate C(3)-methyltransferase
Uniprot ID/ACC: Q643C8 (MPPJ_STRHY) Organism: Streptomyces hygroscopicus
Gene Symbol: mppJ Gene ID: -
Protein Class: TRANSFERASE
Ligand
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 54.19 12.38 Ketone
Binding Affinity
-