Browse entries in the PDBbind-CN Database

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Related entries of code: 3iut
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1me3RCSB PDB    PDBbind215aa, >1ME3_1|Chain... at 99%
1me4RCSB PDB    PDBbind215aa, >1ME4_1|Chain... at 99%
1u9qRCSB PDB    PDBbind215aa, >1U9Q_1|Chain... at 99%
2oz2RCSB PDB    PDBbind215aa, >2OZ2_1|Chains... at 99%
3hd3RCSB PDB    PDBbind215aa, >3HD3_1|Chains... at 100%
3i06RCSB PDB    PDBbind215aa, >3I06_1|Chain... at 99%
3kkuRCSB PDB    PDBbind215aa, >3KKU_1|Chain... at 99%
3lxsRCSB PDB    PDBbind215aa, >3LXS_1|Chains... at 99%
4klbRCSB PDB    PDBbind215aa, >4KLB_1|Chains... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID3iut
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCruzipain
Ligand NameKB2
EC.Number E.C.3.4.22.51
Resolution 1.2(Å)
Affinity (Kd/Ki/IC50)Ki=0.46uM
Release Year2010
Protein/NA SequenceCheck fasta file
Primary Reference (2010) J.Med.Chem. Vol. 53: pp. 1763-1773
Ligand Properties
Formula C24H34N5O
Molecular Weight 408.560
Exact Mass 408.276
No. of atoms 64
No. of bonds 66
Polar Surface Area 77.28
LOGP Value 4.09      (Computed with XLOGP3)
3.78      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 10
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 3
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): P25779  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries

 
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