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Related entries of code: 3hfj
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2qtnRCSB PDB    PDBbind189aa, >2QTN_1|Chains... at 99%
2qtrRCSB PDB    PDBbind189aa, >2QTR_1|Chains... at 100%
3mlbRCSB PDB    PDBbind191aa, >3MLB_1|Chains... 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 ID3hfj
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameBacillus anthracis nicotinate mononucleotide adenylytransferase (baNadD)
Ligand NameDZ9
EC.Number E.C.-.-.-.-
Resolution 2.02(Å)
Affinity (Kd/Ki/IC50)IC50=36uM
Release Year2009
Protein/NA SequenceCheck fasta file
Primary Reference (2009) Chem.Biol. Vol. 16: pp. 849-861
Ligand Properties
Formula C18H12FN3OS2
Molecular Weight 369.436
Exact Mass 369.041
No. of atoms 37
No. of bonds 40
Polar Surface Area 124.49
LOGP Value 4.72      (Computed with XLOGP3)
5.65      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 4
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 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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