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Related entries of code: 4lrr
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1f4eRCSB PDB    PDBbind264aa, >1F4E_1|Chain... at 100%
1f4fRCSB PDB    PDBbind264aa, >1F4F_1|Chains... at 100%
1f4gRCSB PDB    PDBbind264aa, >1F4G_1|Chains... at 100%
1jg0RCSB PDB    PDBbind264aa, >1JG0_1|Chains... at 99%
1jtqRCSB PDB    PDBbind264aa, >1JTQ_1|Chains... at 100%
1jutRCSB PDB    PDBbind264aa, >1JUT_1|Chains... at 100%
1tysRCSB PDB    PDBbind264aa, >1TYS_1|Chain... at 99%
2kceRCSB PDB    PDBbind264aa, >2KCE_1|Chains... at 100%
6nnrRCSB PDB    PDBbind264aa, >6NNR_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID4lrr
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameThymidylate synthase
Ligand NameCF9
EC.Number E.C.2.1.1.45
Resolution 2.41(Å)
Affinity (Kd/Ki/IC50)Ki=6uM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) J.Med.Chem. Vol. 56: pp. 9356-9360
Ligand Properties
Formula C18H9NO6
Molecular Weight 335.267
Exact Mass 335.043
No. of atoms 34
No. of bonds 37
Polar Surface Area 98.42
LOGP Value 3.90      (Computed with XLOGP3)
4.02      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 4
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): P0A886  
Entrez Gene IDNCBI Entrez Gene ID: 61754179  916501  
ASDInformation of known allosteric effects of PDB entries
 
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