PDB Entry (3sw6) |
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PDB ID: 3sw6 | Resolution: 1.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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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 |
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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 |
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