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Related entries of code: 3e90
Entries with 90% protein sequence similarity cutoff in PDBbind
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No similar entries are found!
Complexes with the same small molecule ligand
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No complexes with the same small molecule ligand are found!

Entry Information
PDB ID3e90
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameNS3 protease tethered to its essential NS2B cofactor
Ligand NameNKK
EC.Number E.C.3.4.21.91
Resolution 2.45(Å)
Affinity (Kd/Ki/IC50)Ki=41nM
Release Year2009
Protein/NA SequenceCheck fasta file
Primary Reference (2009) J.Mol.Biol. Vol. 385: pp. 1568-1577
Ligand Properties
Formula C29H49N8O4
Molecular Weight 573.751
Exact Mass 573.388
No. of atoms 90
No. of bonds 91
Polar Surface Area 228.82
LOGP Value 3.03      (Computed with XLOGP3)
-0.57      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 6
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 23
No. of Nitrogen and Oxygen Atoms: 12
No. of Rings: 2
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): P06935  
Entrez Gene IDNCBI Entrez Gene ID: 912267  
ASDInformation of known allosteric effects of PDB entries

 
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