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Related entries of code: 4x49
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4x47RCSB PDB    PDBbind489aa, >4X47_1|Chain... *
4x6kRCSB PDB    PDBbind486aa, >4X6K_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
2ya8RCSB PDB    PDBbindG39
3cl0RCSB PDB    PDBbindG39
3cl2RCSB PDB    PDBbindG39
3k3aRCSB PDB    PDBbindG39
3ti6RCSB PDB    PDBbindG39
4b7jRCSB PDB    PDBbindG39
4b7rRCSB PDB    PDBbindG39
4cpyRCSB PDB    PDBbindG39
4gzpRCSB PDB    PDBbindG39
4gztRCSB PDB    PDBbindG39
4hzxRCSB PDB    PDBbindG39
4hzzRCSB PDB    PDBbindG39
4mwqRCSB PDB    PDBbindG39
4mwwRCSB PDB    PDBbindG39
4qn7RCSB PDB    PDBbindG39
5l15RCSB PDB    PDBbindG39
5nweRCSB PDB    PDBbindG39
5nz4RCSB PDB    PDBbindG39
5nzeRCSB PDB    PDBbindG39
5nzfRCSB PDB    PDBbindG39
5nznRCSB PDB    PDBbindG39
6eksRCSB PDB    PDBbindG39
Entry Information
PDB ID4x49
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Nameintramolecular trans-sialidase from Ruminococcus gnavus
Ligand NameG39
EC.Number E.C.3.2.1.18
Resolution 2.01(Å)
Affinity (Kd/Ki/IC50)IC50=29.6uM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) Nat Commun Vol. 6: pp. 7624-7624
Ligand Properties
Formula C14H25N2O4
Molecular Weight 285.359
Exact Mass 285.181
No. of atoms 45
No. of bonds 45
Polar Surface Area 103.27
LOGP Value -0.95      (Computed with XLOGP3)
0.48      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 1
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 ACNo matched UniProt accession number (AC) found!
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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