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Related entries of code: 1nje
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1bp0RCSB PDB    PDBbind316aa, >1BP0:A|PDBID|CHAIN|... *
1jmfRCSB PDB    PDBbind316aa, >1JMF:A|PDBID|CHAIN|... at 99%
1jmgRCSB PDB    PDBbind316aa, >1JMG:A|PDBID|CHAIN|... at 99%
1jmiRCSB PDB    PDBbind316aa, >1JMI:A|PDBID|CHAIN|... at 99%
1njaRCSB PDB    PDBbind316aa, >1NJA:A|PDBID|CHAIN|... at 99%
1njbRCSB PDB    PDBbind316aa, >1NJB:A|PDBID|CHAIN|... at 99%
1njcRCSB PDB    PDBbind316aa, >1NJC:A|PDBID|CHAIN|... at 99%
1njdRCSB PDB    PDBbind316aa, >1NJD:A|PDBID|CHAIN|... at 99%
1tslRCSB PDB    PDBbind316aa, >1TSL:A|PDBID|CHAIN|... at 99%
1tsmRCSB PDB    PDBbind316aa, >1TSM:A|PDBID|CHAIN|... at 99%
1tsvRCSB PDB    PDBbind316aa, >1TSV:A|PDBID|CHAIN|... at 99%
1tsyRCSB PDB    PDBbind316aa, >1TSY:A|PDBID|CHAIN|... at 99%
3ijzRCSB PDB    PDBbind316aa, >3IJZ:A|PDBID|CHAIN|... at 99%
3ik1RCSB PDB    PDBbind316aa, >3IK1:A|PDBID|CHAIN|... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1njaRCSB PDB    PDBbindDCM
1njcRCSB PDB    PDBbindDCM

Entry Information
PDB ID1nje
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Namethymidylate synthase
Ligand NameDCM
EC.Number E.C.2.1.1.45
Resolution 2.3(Å)
Affinity (Kd/Ki/IC50)Kd=160uM
Release Year1996
Protein/NA SequenceCheck fasta file
Primary Reference Biochemistry v35 pp. 5125-36, 1996
Ligand Properties
Formula C9H15N3O7P
Molecular Weight 308.205
Exact Mass 308.065
No. of atoms 35
No. of bonds 36
Polar Surface Area 173.88
LOGP Value -3.46      (Computed with XLOGP3)
-1.27      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 10
No. of Rings: 2
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): P00469  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries

 
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