Browse entries in the PDBbind-CN Database

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Related entries of code: 2xni
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1rtlRCSB PDB    PDBbind23aa, >1RTL_2|Chains... *
2a4gRCSB PDB    PDBbind23aa, >2A4G_2|Chains... at 100%
2a4qRCSB PDB    PDBbind23aa, >2A4Q_2|Chains... at 100%
2a4rRCSB PDB    PDBbind23aa, >2A4R_2|Chains... at 100%
2f9uRCSB PDB    PDBbind23aa, >2F9U_2|Chains... at 100%
2f9vRCSB PDB    PDBbind23aa, >2F9V_2|Chains... at 100%
2fm2RCSB PDB    PDBbind23aa, >2FM2_2|Chains... at 100%
2gvfRCSB PDB    PDBbind23aa, >2GVF_2|Chains... at 100%
2oboRCSB PDB    PDBbind23aa, >2OBO_2|Chains... at 100%
2oc0RCSB PDB    PDBbind23aa, >2OC0_2|Chains... at 100%
2oc1RCSB PDB    PDBbind23aa, >2OC1_2|Chains... at 100%
2oc7RCSB PDB    PDBbind23aa, >2OC7_2|Chains... at 100%
2oinRCSB PDB    PDBbind21aa, >2OIN_2|Chains... at 95%
2p59RCSB PDB    PDBbind21aa, >2P59_2|Chains... at 95%
2xcnRCSB PDB    PDBbind23aa, >2XCN_2|Chains... at 100%
3eydRCSB PDB    PDBbind23aa, >3EYD_2|Chains... at 100%
3loxRCSB PDB    PDBbind23aa, >3LOX_2|Chains... 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 ID2xni
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameNS3 PROTEASE
Ligand NameTR8
EC.Number E.C.-.-.-.-
Resolution 3.3(Å)
Affinity (Kd/Ki/IC50)IC50=43nM
Release Year2011
Protein/NA SequenceCheck fasta file
Primary Reference (2010) Bioorg.Med.Chem.Lett. Vol. 20: pp. 5695-5700
Ligand Properties
Formula C32H49BN4O9
Molecular Weight 644.564
Exact Mass 644.359
No. of atoms 95
No. of bonds 98
Polar Surface Area 177.97
LOGP Value 3.12      (Computed with XLOGP3)
2.90      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 5
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 10
No. of Nitrogen and Oxygen Atoms: 13
No. of Rings: 4
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): C9WU77  P27958  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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