Browse entries in the PDBbind-CN Database

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Related entries of code: 3bqn
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1cqpRCSB PDB    PDBbind182aa, >1CQP_1|Chains... at 99%
1mq8RCSB PDB    PDBbind177aa, >1MQ8_2|Chains... at 98%
1rd4RCSB PDB    PDBbind191aa, >1RD4_1|Chains... *
1xddRCSB PDB    PDBbind188aa, >1XDD_1|Chains... at 97%
1xdgRCSB PDB    PDBbind188aa, >1XDG_1|Chains... at 97%
1xuoRCSB PDB    PDBbind188aa, >1XUO_1|Chains... at 97%
2icaRCSB PDB    PDBbind183aa, >2ICA_1|Chain... at 97%
2o7nRCSB PDB    PDBbind183aa, >2O7N_1|Chain... at 97%
3bn3RCSB PDB    PDBbind180aa, >3BN3_1|Chain... at 97%
3e2mRCSB PDB    PDBbind185aa, >3E2M_1|Chains... at 98%
3eoaRCSB PDB    PDBbind181aa, >3EOA_3|Chains... at 100%
3eobRCSB PDB    PDBbind181aa, >3EOB_3|Chains... at 100%
3f78RCSB PDB    PDBbind181aa, >3F78_1|Chains... at 98%
3hi6RCSB PDB    PDBbind180aa, >3HI6_1|Chains... at 98%
3m6fRCSB PDB    PDBbind183aa, >3M6F_1|Chain... at 97%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID3bqn
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameLFA-1 I-domain
Ligand NameBQN
EC.Number E.C.-.-.-.-
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)IC50=2.5nM
Release Year2008
Protein/NA SequenceCheck fasta file
Primary Reference (2008) Bioorg.Med.Chem.Lett. Vol. 18: pp. 5245-5248
Ligand Properties
Formula C27H22F6N2O3S
Molecular Weight 568.531
Exact Mass 568.126
No. of atoms 61
No. of bonds 64
Polar Surface Area 76.96
LOGP Value 5.67      (Computed with XLOGP3)
6.66      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 5
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): P20701  
Entrez Gene IDNCBI Entrez Gene ID: 3683  
ASDInformation of known allosteric effects of PDB entries
 
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