Browse entries in the PDBbind-CN Database

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Related entries of code: 4aq3
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2o22RCSB PDB    PDBbind164aa, >2O22_1|Chain... at 94%
2w3lRCSB PDB    PDBbind144aa, >2W3L_1|Chains... at 99%
4iehRCSB PDB    PDBbind169aa, >4IEH_1|Chain... at 91%
4lvtRCSB PDB    PDBbind166aa, >4LVT_1|Chains... at 93%
4lxdRCSB PDB    PDBbind166aa, >4LXD_1|Chain... at 93%
4manRCSB PDB    PDBbind166aa, >4MAN_1|Chains... at 93%
6gl8RCSB PDB    PDBbind172aa, >6GL8_1|Chain... *
6o0pRCSB PDB    PDBbind166aa, >6O0P_1|Chain... at 92%
6o0oRCSB PDB    PDBbind166aa, >6O0O_1|Chains... at 92%
6o0mRCSB PDB    PDBbind166aa, >6O0M_1|Chain... at 92%
6o0kRCSB PDB    PDBbind166aa, >6O0K_1|Chain... at 93%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4aq3
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Ligand Name398
EC.Number E.C.-.-.-.-
Resolution 2.4(Å)
Affinity (Kd/Ki/IC50)IC50=37nM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2012) Bioorg.Med.Chem.Lett. Vol. 22: pp. 3946-3950
Ligand Properties
Formula C40H41ClIN5O5S
Molecular Weight 866.207
Exact Mass 865.156
No. of atoms 94
No. of bonds 99
Polar Surface Area 130.06
LOGP Value 8.51      (Computed with XLOGP3)
9.36      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 15
No. of Nitrogen and Oxygen Atoms: 10
No. of Rings: 6
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): P10415  Q07817  
Entrez Gene IDNCBI Entrez Gene ID: 596  598  
ASDInformation of known allosteric effects of PDB entries

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