PDB Entry (3eww)
PDB ID: 3eww Resolution: 1.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19472232 DOI: 10.1002/chem.200900397
Protein
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
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
-