PDB Entry (2zz4) |
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PDB ID: 2zz4 | Resolution: 1.67 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19236876 | DOI: 10.1016/j.jmb.2009.02.037 | |
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: 6-cyano-UMP | ||
Canonical SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C#N | ||
Standard InChI: InChI=1S/C10H12N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1,5,7-9,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/t5-,7-,8-,9-/m1/s1 | ||
HET Code: 6CN | PubChem: 16666397 | |
DrugBank: - | ChEMBL: CHEMBL512577 | |
Molecular Formula: C10H12N3O9P | Mol. Weight: 349.03113 | logP: -2.86322 |
HBD: 5 | HBA: 9 | |
#Rotatable Bonds: 4 | TPSA: 195.1 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aromatic Substitution | LYS 72 | A | 19.13 | 6.73 | Nitrile |
Binding Affinity |
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Database Name | Value |
BindingDB | Ki : 29000 nM |