Browse entries in the PDBbind-CN Database

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Related entries of code: 3ie3
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
10gsRCSB PDB    PDBbind209aa, >10GS_1|Chains... at 100%
11gsRCSB PDB    PDBbind210aa, >11GS_1|Chains... *
13gsRCSB PDB    PDBbind210aa, >13GS_1|Chains... at 100%
1lbkRCSB PDB    PDBbind208aa, >1LBK_1|Chains... at 97%
2gssRCSB PDB    PDBbind209aa, >2GSS_1|Chains... at 100%
2j9hRCSB PDB    PDBbind209aa, >2J9H_1|Chains... at 98%
3dgqRCSB PDB    PDBbind210aa, >3DGQ_1|Chains... at 100%
3gssRCSB PDB    PDBbind209aa, >3GSS_1|Chains... at 100%
3gusRCSB PDB    PDBbind209aa, >3GUS_1|Chains... at 100%
3hjoRCSB PDB    PDBbind209aa, >3HJO_1|Chains... at 99%
5j41RCSB PDB    PDBbind209aa, >5J41_1|Chains... at 100%
5x79RCSB PDB    PDBbind210aa, >5X79_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
3gusRCSB PDB    PDBbindN11

Entry Information
PDB ID3ie3
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namehuman Pi class Glutathione S-transferase GSTP1-1(I104A)
Ligand NameN11
EC.Number E.C.2.5.1.18
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)Kd=0.21uM
Release Year2009
Protein/NA SequenceCheck fasta file
Primary Reference (2009) Cancer Res. Vol. 69: pp. 8025-8034
Ligand Properties
Formula C12H15N3O4S
Molecular Weight 297.330
Exact Mass 297.078
No. of atoms 35
No. of bonds 36
Polar Surface Area 130.27
LOGP Value 2.26      (Computed with XLOGP3)
3.30      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 7
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): P09211  
Entrez Gene IDNCBI Entrez Gene ID: 2950  
ASDInformation of known allosteric effects of PDB entries

 
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