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Related entries of code: 5ne3
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
5ne1RCSB PDB    PDBbind278aa, >5NE1_1|Chains... *
6qw7RCSB PDB    PDBbind278aa, >6QW7_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4s2iRCSB PDB    PDBbindNXL
4wm9RCSB PDB    PDBbindNXL
4wmcRCSB PDB    PDBbindNXL
5za2RCSB PDB    PDBbindNXL
6q5bRCSB PDB    PDBbindNXL
6mkqRCSB PDB    PDBbindNXL
6g9fRCSB PDB    PDBbindNXL
6d3gRCSB PDB    PDBbindNXL
5gwaRCSB PDB    PDBbindNXL
Entry Information
PDB ID5ne3
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameBeta-lactamase
Ligand NameNXL
EC.Number E.C.3.5.2.6
Resolution 1.35(Å)
Affinity (Kd/Ki/IC50)IC50=14.36nM
Release Year2017
Protein/NA SequenceCheck fasta file
Primary Reference (2017) Mol. Microbiol. Vol. 106: pp. 492-504
Ligand Properties
Formula C7H16N3O6S
Molecular Weight 270.283
Exact Mass 270.076
No. of atoms 33
No. of bonds 33
Polar Surface Area 175.23
LOGP Value -4.23      (Computed with XLOGP3)
-0.63      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 1
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): B2FRP5  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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