Browse entries in the PDBbind-CN Database

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Related entries of code: 2nqi
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1tl9RCSB PDB    PDBbind339aa, >1TL9_1|Chain... *
1tloRCSB PDB    PDBbind339aa, >1TLO_1|Chain... at 100%
2nqgRCSB PDB    PDBbind339aa, >2NQG_1|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 ID2nqi
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCalpain-1 catalytic subunit( u -type)
Ligand NameNQI
EC.Number E.C.3.4.22.52
Resolution 2.04(Å)
Affinity (Kd/Ki/IC50)IC50=784nM
Release Year2007
Protein/NA SequenceCheck fasta file
Primary Reference J. Biol. Chem. 2007, 282, 9600-9611.
Ligand Properties
Formula C28H41N8O7
Molecular Weight 601.675
Exact Mass 601.310
No. of atoms 84
No. of bonds 85
Polar Surface Area 258.72
LOGP Value 1.31      (Computed with XLOGP3)
-0.05      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 6
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 23
No. of Nitrogen and Oxygen Atoms: 15
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): P97571  
Entrez Gene IDNCBI Entrez Gene ID: 29153  
ASDInformation of known allosteric effects of PDB entries

 
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