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Related entries of code: 5jq9
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
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Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
6clvRCSB PDB    PDBbind6MB

Entry Information
PDB ID5jq9
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameDihydropteroate synthase (DHPS) from Yersinia pestis
Ligand Name6MB
EC.Number E.C.2.5.1.15
Resolution 2.1(Å)
Affinity (Kd/Ki/IC50)IC50=22.5uM
Release Year2016
Protein/NA SequenceCheck fasta file
Primary Reference (2016) Bioorg.Med.Chem.Lett. Vol. 26: pp. 3950-3954
Ligand Properties
Formula C18H18N8O4S
Molecular Weight 442.452
Exact Mass 442.117
No. of atoms 49
No. of bonds 52
Polar Surface Area 190.16
LOGP Value 0.23      (Computed with XLOGP3)
3.12      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 12
No. of Rings: 4
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): A0A2S9PLG4  
Entrez Gene IDNCBI Entrez Gene ID: 57975213  
ASDInformation of known allosteric effects of PDB entries

 
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