Browse entries in the PDBbind-CN Database

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Related entries of code: 5in9
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2gfdRCSB PDB    PDBbind236aa, >2GFD_1|Chains... at 96%
2o1vRCSB PDB    PDBbind666aa, >2O1V_1|Chains... *
5wmtRCSB PDB    PDBbind236aa, >5WMT_1|Chains... at 96%
6aolRCSB PDB    PDBbind233aa, >6AOL_1|Chain... at 97%
6aomRCSB PDB    PDBbind233aa, >6AOM_1|Chains... at 97%
6bawRCSB PDB    PDBbind236aa, >6BAW_1|Chains... at 96%
6c91RCSB PDB    PDBbind236aa, >6C91_1|Chains... at 96%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID5in9
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameGlucose regulated protein 94 (Grp94)
Ligand Name6C0
EC.Number E.C.-.-.-.-
Resolution 2.6(Å)
Affinity (Kd/Ki/IC50)Kd=0.44uM
Release Year2016
Protein/NA SequenceCheck fasta file
Primary Reference (2016) J.Med.Chem. Vol. 59: pp. 3471-3488
Ligand Properties
Formula C18H16Cl2N2O5
Molecular Weight 411.236
Exact Mass 410.044
No. of atoms 43
No. of bonds 45
Polar Surface Area 97.72
LOGP Value 4.24      (Computed with XLOGP3)
3.81      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 7
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): P41148  
Entrez Gene IDNCBI Entrez Gene ID: 404019  
ASDInformation of known allosteric effects of PDB entries
 
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