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Related entries of code: 5iua
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
5iu4RCSB PDB    PDBbind433aa, >5IU4_1|Chain... at 96%
5iu7RCSB PDB    PDBbind433aa, >5IU7_1|Chain... at 96%
5iu8RCSB PDB    PDBbind433aa, >5IU8_1|Chain... at 96%
5iubRCSB PDB    PDBbind433aa, >5IUB_1|Chain... at 96%
5uigRCSB PDB    PDBbind444aa, >5UIG_1|Chain... *
6aqfRCSB PDB    PDBbind432aa, >6AQF_1|Chain... at 98%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID5iua
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namestabilized A2A adenosine receptor A2AR-StaR2-bRIL
Ligand Name6DX
EC.Number E.C.-.-.-.-
Resolution 2.2(Å)
Affinity (Kd/Ki/IC50)Ki=1.5nM
Release Year2016
Protein/NA SequenceCheck fasta file
Primary Reference (2016) J.Med.Chem. Vol. 59: pp. 6470-6479
Ligand Properties
Formula C21H26N9O
Molecular Weight 420.491
Exact Mass 420.226
No. of atoms 57
No. of bonds 61
Polar Surface Area 114.84
LOGP Value 2.59      (Computed with XLOGP3)
2.86      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 7
No. of Nitrogen and Oxygen Atoms: 10
No. of Rings: 5
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): P0ABE7  P29274  
Entrez Gene IDNCBI Entrez Gene ID: 135  
ASDInformation of known allosteric effects of PDB entries
 
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