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Related entries of code: 4aaw
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4ac3RCSB PDB    PDBbind459aa, >4AC3_1|Chain... 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 ID4aaw
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameStreptococcus pneumoniae BIFUNCTIONAL PROTEIN GLMU
Ligand NameR84
EC.Number E.C.2.3.1.157;2.7.7.23
Resolution 2.2(Å)
Affinity (Kd/Ki/IC50)IC50=0.5uM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2012) Bioorg.Med.Chem.Lett. Vol. 22: pp. 1510-159
Ligand Properties
Formula C29H37N3O11S
Molecular Weight 635.683
Exact Mass 635.215
No. of atoms 81
No. of bonds 83
Polar Surface Area 206.25
LOGP Value 4.01      (Computed with XLOGP3)
4.22      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 16
No. of Nitrogen and Oxygen Atoms: 14
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): Q8DQ18  
Entrez Gene IDNCBI Entrez Gene ID: 60234081  
ASDInformation of known allosteric effects of PDB entries
 
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