Browse entries in the PDBbind-CN Database

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Related entries of code: 6aqs
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1nw4RCSB PDB    PDBbind276aa, >1NW4_1|Chains... *
1q1gRCSB PDB    PDBbind276aa, >1Q1G_1|Chains... at 100%
5zniRCSB PDB    PDBbind245aa, >5ZNI_1|Chain... at 99%
5zncRCSB PDB    PDBbind245aa, >5ZNC_1|Chain... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4earRCSB PDB    PDBbindIM5
4eb8RCSB PDB    PDBbindIM5
5etjRCSB PDB    PDBbindIM5

Entry Information
PDB ID6aqs
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Namepurine nucleoside phosphorylase
Ligand NameIM5
EC.Number E.C.-.-.-.-
Resolution 1.57(Å)
Affinity (Kd/Ki/IC50)Ki=28nM
Release Year2018
Protein/NA SequenceCheck fasta file
Primary Reference (2018) Proc. Natl. Acad. Sci. U.S.A. Vol. 115: pp. 2114-2119
Ligand Properties
Formula C12H19N5O3
Molecular Weight 281.311
Exact Mass 281.149
No. of atoms 39
No. of bonds 41
Polar Surface Area 133.71
LOGP Value -0.36      (Computed with XLOGP3)
-1.23      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 8
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): Q8I3X4  
Entrez Gene IDNCBI Entrez Gene ID: 812947  
ASDInformation of known allosteric effects of PDB entries

 
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