Display Options: Structure:  




Goto PDB code:

3D presentation of molecule is powered by 3Dmol, which supports all modern browsers and mobile devices via WebGL.

           
Hold mouse button: left to rotate,middle to shift,right to zoom

Related entries of code: 3e5a
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3ha6RCSB PDB    PDBbind44aa, >3HA6:B|PDBID|CHAIN|... at 100%
5lxmRCSB PDB    PDBbind38aa, >5LXM:D|PDBID|CHAIN|... at 97%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
2f4jRCSB PDB    PDBbindVX6
2xynRCSB PDB    PDBbindVX6
3ambRCSB PDB    PDBbindVX6
4af3RCSB PDB    PDBbindVX6

Entry Information
PDB ID3e5a
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameAurA/TPX2
Ligand NameVX6
EC.Number E.C.2.7.11.1
Resolution 2.3(Å)
Affinity (Kd/Ki/IC50)Ki=5.9nM
Release Year2008
Protein/NA SequenceCheck fasta file
Primary Reference(2008) Protein Sci. Vol. 17: pp. 1791-1797
Ligand Properties
Formula C23H29N8OS
Molecular Weight 465.594
Exact Mass 465.219
No. of atoms 62
No. of bonds 66
Polar Surface Area 128.57
LOGP Value 3.41      (Computed with XLOGP3)
3.87      (Computed with Open Babel)
Drug likenessNo. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 5
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): O14965  Q9ULW0  
Entrez Gene IDNCBI Entrez Gene ID: 6790  22974  
ASDInformation of known allosteric effects of PDB entries

 
This site has been visited times since Nov 2007.


Address: LingLing Road 345, Shanghai, 200032, China      ICP NO: Shanghai-05005485-2
Group Leader: wangrx@mail.sioc.ac.cn      Tel: +86-21-54925128      Webmaster: liuhai@mail.sioc.ac.cn
Copyright ©2007-2019    Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences