PDB Entry (3sw6)
PDB ID: 3sw6 Resolution: 1.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Orotidine 5'-phosphate decarboxylase
Uniprot ID/ACC: O26232 (PYRF_METTH) Organism: Methanothermobacter thermautotrophicus (strain ATCC 29096 / DSM 1053 / JCM 10044 / NBRC 100330 / Delta H) (Methanobacterium thermoautotrophicum)
Gene Symbol: pyrF Gene ID: -
Protein Class: LYASE
Ligand
Ligand Name:   5-FLUORO-UMP
Canonical SMILES:   O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Standard InChI:   InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
HET Code:   5FU PubChem:   150856
DrugBank:   - ChEMBL:   CHEMBL474163
Molecular Formula:   C9H12FN2O9P Mol. Weight:   342.02646 logP:   -2.5958
HBD:   5 HBA:   8
#Rotatable Bonds:   4 TPSA:   171.31
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aromatic Substitution LYS 72 A 74.56 7.16 Aryl Halide
Binding Affinity
-