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Related entries of code: 1i2s
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3b3xRCSB PDB    PDBbind265aa, >3B3X_1|Chains... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1o4lRCSB PDB    PDBbindCIT
1rq2RCSB PDB    PDBbindCIT
2c4vRCSB PDB    PDBbindCIT
2fw6RCSB PDB    PDBbindCIT
2fwpRCSB PDB    PDBbindCIT
2qpqRCSB PDB    PDBbindCIT
3itcRCSB PDB    PDBbindCIT
3kgqRCSB PDB    PDBbindCIT
4aciRCSB PDB    PDBbindCIT
4eu3RCSB PDB    PDBbindCIT
4o61RCSB PDB    PDBbindCIT
4oi6RCSB PDB    PDBbindCIT
4rgdRCSB PDB    PDBbindCIT
6knhRCSB PDB    PDBbindCIT
5go2RCSB PDB    PDBbindCIT

Entry Information
PDB ID1i2s
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Namebeta-lactamase from Bacillus licheniformis BS3
Ligand NameCIT
EC.Number E.C.3.5.2.6
Resolution 1.7(Å)
Affinity (Kd/Ki/IC50)Ki=490uM
Release Year2002
Protein/NA SequenceCheck fasta file
Primary Reference (2009) Bioorg. Med. Chem. Lett., Vol.19, pp.3593-3597
Ligand Properties
Formula C6H8O7
Molecular Weight 192.124
Exact Mass 192.027
No. of atoms 21
No. of bonds 20
Polar Surface Area 132.13
LOGP Value 1.76      (Computed with XLOGP3)
-1.25      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 0
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): P00808  
Entrez Gene IDNCBI Entrez Gene ID: 56670005  
ASDInformation of known allosteric effects of PDB entries

 
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