PDB Entry (3eww) |
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PDB ID: 3eww | Resolution: 1.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19472232 | DOI: 10.1002/chem.200900397 | |
Protein |
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Protein Name: Uridine 5'-monophosphate synthase | |
Uniprot ID/ACC: P11172 (UMPS_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: UMPS | Gene ID: 7372 |
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: U1P | 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 Addition to a Triple Bond | LYS 314 | B | 26.03 | 5.63 | Nitrile |
Binding Affinity |
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