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Related entries of code: 4e8y
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4e8wRCSB PDB    PDBbind352aa, >4E8W_1|Chains... *
4e8zRCSB PDB    PDBbind352aa, >4E8Z_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4e8wRCSB PDB    PDBbindIHA

Entry Information
PDB ID4e8y
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameD-beta-D-heptose 7-phosphate kinase
Ligand NameIHA
EC.Number E.C.-.-.-.-
Resolution 2.6(Å)
Affinity (Kd/Ki/IC50)Kd=0.81uM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference J.Med.Chem. v56 pp.1405-1417, 2012
Ligand Properties
Formula C21H19N5O5S
Molecular Weight 453.471
Exact Mass 453.111
No. of atoms 51
No. of bonds 54
Polar Surface Area 156.82
LOGP Value 3.55      (Computed with XLOGP3)
3.31      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 10
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): B4EB35  
Entrez Gene IDNCBI Entrez Gene ID: 56557496  
ASDInformation of known allosteric effects of PDB entries

 
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