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Related entries of code: 3n2e
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3mufRCSB PDB    PDBbind168aa, >3MUF_1|Chain... *
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID3n2e
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameShikimate kinase(E114A mutant)
Ligand NameOSA
EC.Number E.C.2.7.1.71
Resolution 2.53(Å)
Affinity (Kd/Ki/IC50)Kd=11uM
Release Year2011
Protein/NA SequenceCheck fasta file
Primary Reference (2012) Plos One Vol. 7: pp. e33481-e33481
Ligand Properties
Formula C20H19N3O8S2
Molecular Weight 493.510
Exact Mass 493.061
No. of atoms 52
No. of bonds 55
Polar Surface Area 263.18
LOGP Value 2.47      (Computed with XLOGP3)
7.15      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 11
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): P56073  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries

 
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