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Related entries of code: 1jtq
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%
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%
4lrrRCSB PDB    PDBbind265aa, >4LRR_1|Chain... *
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID1jtq
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namethymidylate synthase
Ligand NameLY3
EC.Number E.C.2.1.1.45
Resolution 2.5(Å)
Affinity (Kd/Ki/IC50)Ki=8.5nM
Release Year2001
Protein/NA SequenceCheck fasta file
Primary Reference J.Mol.Biol. v313 pp. 813-29, 2001
Ligand Properties
Formula C20H21N9O4
Molecular Weight 451.439
Exact Mass 451.172
No. of atoms 54
No. of bonds 57
Polar Surface Area 208.42
LOGP Value 1.22      (Computed with XLOGP3)
0.92      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 5
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 13
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): P0A884  
Entrez Gene IDNCBI Entrez Gene ID: 61754179  949035  
ASDInformation of known allosteric effects of PDB entries
 
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