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Related entries of code: 4rr6
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4rraRCSB PDB    PDBbind136aa, >4RRA_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
3pd2RCSB PDB    PDBbindA3S
4rrfRCSB PDB    PDBbindA3S
4rrqRCSB PDB    PDBbindA3S

Entry Information
PDB ID4rr6
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameN-terminal editing domain of threonyl-tRNA synthetase from Aeropyrum pernix
Ligand NameA3S
EC.Number E.C.6.1.1.3
Resolution 1.88(Å)
Affinity (Kd/Ki/IC50)Kd=1.0uM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) Nat Commun Vol. 6: pp. 7552-7552
Ligand Properties
Formula C13H20N7O5
Molecular Weight 354.342
Exact Mass 354.153
No. of atoms 45
No. of bonds 47
Polar Surface Area 196.28
LOGP Value -3.47      (Computed with XLOGP3)
-3.28      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 6
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 12
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): Q9YFY3  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries

 
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