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Related entries of code: 4gs9
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3f1pRCSB PDB    PDBbind121aa, >3F1P_2|Chain... *
4ghiRCSB PDB    PDBbind121aa, >4GHI_2|Chain... at 100%
4xt2RCSB PDB    PDBbind121aa, >4XT2_1|Chains... at 100%
5tbmRCSB PDB    PDBbind117aa, >5TBM_2|Chain... at 95%
5ufpRCSB PDB    PDBbind117aa, >5UFP_2|Chain... at 95%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4gs9
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameEndothelial PAS domain-containing protein 1 (R247E mutation) & Aryl hydrocarbon receptor nuclear translocator (E362R mutation)
Ligand Name0XB
EC.Number E.C.-.-.-.-
Resolution 1.72(Å)
Affinity (Kd/Ki/IC50)Kd=2.2uM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) J.Med.Chem. Vol. 56: pp. 1739-1747
Ligand Properties
Formula C12H7FN4O3
Molecular Weight 274.207
Exact Mass 274.050
No. of atoms 27
No. of bonds 29
Polar Surface Area 96.77
LOGP Value 3.20      (Computed with XLOGP3)
3.61      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 7
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): Q99814  P27540  
Entrez Gene IDNCBI Entrez Gene ID: 2034  405  
ASDInformation of known allosteric effects of PDB entries

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