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Related entries of code: 4e28
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1hvyRCSB PDB    PDBbind288aa, >1HVY_1|Chains... at 100%
1i00RCSB PDB    PDBbind290aa, >1I00_1|Chains... at 97%
1jujRCSB PDB    PDBbind313aa, >1JUJ_1|Chains... at 99%
2onbRCSB PDB    PDBbind313aa, >2ONB_1|Chain... at 100%
3h9kRCSB PDB    PDBbind313aa, >3H9K_1|Chains... at 99%
3hb8RCSB PDB    PDBbind313aa, >3HB8_1|Chains... at 99%
3n5eRCSB PDB    PDBbind325aa, >3N5E_1|Chain... at 100%
4fgtRCSB PDB    PDBbind325aa, >4FGT_1|Chain... at 99%
6pf6RCSB PDB    PDBbind290aa, >6PF6_1|Chains... at 97%
6pf5RCSB PDB    PDBbind290aa, >6PF5_1|Chains... at 97%
6pf4RCSB PDB    PDBbind290aa, >6PF4_1|Chains... at 97%
6pf3RCSB PDB    PDBbind290aa, >6PF3_1|Chains... at 97%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID4e28
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameThymidylate synthase
Ligand Name0MZ
EC.Number E.C.2.1.1.45
Resolution 2.3(Å)
Affinity (Kd/Ki/IC50)Ki=1.3uM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2012) J.Med.Chem. Vol. 55: pp. 10272-10276
Ligand Properties
Formula C19H15F3N4O3S
Molecular Weight 436.408
Exact Mass 436.082
No. of atoms 45
No. of bonds 47
Polar Surface Area 128.45
LOGP Value 3.35      (Computed with XLOGP3)
3.76      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 7
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 3
Canonical SMILES
InChI String

Links to External Databases
RCSB PDBThe mother database
PDBsumEnhanced annotations on PDB entries
PubchemComprehensive collection of chemical and biological data
UniProtKB ACUniProt accession number (AC): P04818  
Entrez Gene IDNCBI Entrez Gene ID: 7298  
ASDInformation of known allosteric effects of PDB entries
 
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