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Related entries of code: 4py2
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
5k0sRCSB PDB    PDBbind536aa, >5K0S_1|Chains... at 100%
5k0tRCSB PDB    PDBbind536aa, >5K0T_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4mvwRCSB PDB    PDBbind43E

Entry Information
PDB ID4py2
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namemethionyl-tRNA synthetase MetRS from Brucella melitensis
Ligand Name43E
EC.Number E.C.6.1.1.10
Resolution 2.15(Å)
Affinity (Kd/Ki/IC50)IC50=0.272uM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2016) Plos One Vol. 11: pp. e0160350-e0160350
Ligand Properties
Formula C15H18Cl2N3OS
Molecular Weight 359.294
Exact Mass 358.055
No. of atoms 40
No. of bonds 41
Polar Surface Area 85.98
LOGP Value 3.28      (Computed with XLOGP3)
3.79      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 4
No. of Rings: 2
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): Q2YQ76  
Entrez Gene IDNCBI Entrez Gene ID: 3788796  
ASDInformation of known allosteric effects of PDB entries

 
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