Browse entries in the PDBbind-CN Database

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Related entries of code: 3oe9
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3oduRCSB PDB    PDBbind502aa, >3ODU_1|Chains... at 100%
3oe6RCSB PDB    PDBbind508aa, >3OE6_1|Chain... *
3oe8RCSB PDB    PDBbind502aa, >3OE8_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
3oduRCSB PDB    PDBbindITD
3oe6RCSB PDB    PDBbindITD
3oe8RCSB PDB    PDBbindITD
Entry Information
PDB ID3oe9
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameC-X-C chemokine receptor type 4, Lysozyme Chimera(CXCR4-3)
Ligand NameITD
EC.Number E.C.3.2.1.17
Resolution 3.1(Å)
Affinity (Kd/Ki/IC50)Ki=6.6nM
Release Year2010
Protein/NA SequenceCheck fasta file
Primary Reference (2010) Science Vol. 330: pp. 1066-1071
Ligand Properties
Formula C21H35N4S2
Molecular Weight 407.659
Exact Mass 407.230
No. of atoms 62
No. of bonds 65
Polar Surface Area 94.89
LOGP Value 5.52      (Computed with XLOGP3)
6.41      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 0
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 4
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): P61073  P00720  
Entrez Gene IDNCBI Entrez Gene ID: 7852  1258585  
ASDInformation of known allosteric effects of PDB entries
 
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