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Related entries of code: 5ne1
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
5ne3RCSB PDB    PDBbind278aa, >5NE3_1|Chains... at 100%
6qw7RCSB PDB    PDBbind278aa, >6QW7_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
5fqbRCSB PDB    PDBbindOK3
5fqcRCSB PDB    PDBbindOK3
5j8xRCSB PDB    PDBbindOK3
Entry Information
PDB ID5ne1
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameBeta-lactamase
Ligand NameOK3
EC.Number E.C.3.5.2.6
Resolution 2.09(Å)
Affinity (Kd/Ki/IC50)IC50=5.25nM
Release Year2017
Protein/NA SequenceCheck fasta file
Primary Reference (2017) Mol. Microbiol. Vol. 106: pp. 492-504
Ligand Properties
Formula C17H18BN2O5
Molecular Weight 341.146
Exact Mass 341.131
No. of atoms 43
No. of bonds 45
Polar Surface Area 123.5
LOGP Value -0.22      (Computed with XLOGP3)
0.69      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 7
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): Q9RBQ1  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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