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Related entries of code: 4q2k
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1ggdRCSB PDB    PDBbind97aa, >1GGD_3|Chain... at 100%
1k2iRCSB PDB    PDBbind245aa, >1K2I_1|Chain... at 100%
1oxgRCSB PDB    PDBbind14aa, >1OXG_2|Chain... at 100%
1vgcRCSB PDB    PDBbind97aa, >1VGC_3|Chain... at 100%
2p8oRCSB PDB    PDBbind97aa, >2P8O_3|Chain... at 100%
2vgcRCSB PDB    PDBbind131aa, >2VGC_2|Chain... at 100%
3vgcRCSB PDB    PDBbind97aa, >3VGC_3|Chain... at 100%
4vgcRCSB PDB    PDBbind13aa, >4VGC_1|Chain... at 100%
6chaRCSB PDB    PDBbind97aa, >6CHA_3|Chains... at 100%
6gchRCSB PDB    PDBbind131aa, >6GCH_2|Chain... at 100%
7gchRCSB PDB    PDBbind97aa, >7GCH_3|Chain... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID4q2k
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameAlpha-Chymotrypsin
Ligand Name5BF
EC.Number E.C.3.4.21.1
Resolution 2.2(Å)
Affinity (Kd/Ki/IC50)Ki=33nM
Release Year2014
Protein/NA SequenceCheck fasta file
Primary Reference (2014) Angew.Chem.Int.Ed.Engl.
Ligand Properties
Formula C36H37N3O6
Molecular Weight 607.695
Exact Mass 607.268
No. of atoms 82
No. of bonds 86
Polar Surface Area 126.59
LOGP Value 5.61      (Computed with XLOGP3)
5.37      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 5
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): P00766  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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