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: 3oe4
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1h1dRCSB PDB    PDBbind221aa, >1H1D:A|PDBID|CHAIN|... at 100%
2zvjRCSB PDB    PDBbind223aa, >2ZVJ:A|PDBID|CHAIN|... *
3hvhRCSB PDB    PDBbind221aa, >3HVH:A|PDBID|CHAIN|... at 100%
3hviRCSB PDB    PDBbind221aa, >3HVI:A|PDBID|CHAIN|... at 100%
3hvjRCSB PDB    PDBbind221aa, >3HVJ:B|PDBID|CHAIN|... at 100%
3hvkRCSB PDB    PDBbind221aa, >3HVK:A|PDBID|CHAIN|... at 100%
3nw9RCSB PDB    PDBbind221aa, >3NW9:A|PDBID|CHAIN|... at 100%
3nwbRCSB PDB    PDBbind221aa, >3NWB:A|PDBID|CHAIN|... at 100%
3nweRCSB PDB    PDBbind221aa, >3NWE:A|PDBID|CHAIN|... at 99%
3oe5RCSB PDB    PDBbind221aa, >3OE5:A|PDBID|CHAIN|... at 99%
3ozrRCSB PDB    PDBbind221aa, >3OZR:A|PDBID|CHAIN|... at 99%
3ozsRCSB PDB    PDBbind221aa, >3OZS:A|PDBID|CHAIN|... at 99%
3oztRCSB PDB    PDBbind221aa, >3OZT:A|PDBID|CHAIN|... at 99%
3r6tRCSB PDB    PDBbind221aa, >3R6T:A|PDBID|CHAIN|... at 99%
3s68RCSB PDB    PDBbind221aa, >3S68:A|PDBID|CHAIN|... at 100%
3u81RCSB PDB    PDBbind221aa, >3U81:A|PDBID|CHAIN|... at 99%
4p58RCSB PDB    PDBbind212aa, >4P58:A|PDBID|CHAIN|... at 97%
4pynRCSB PDB    PDBbind221aa, >4PYN:A|PDBID|CHAIN|... at 99%
4pyoRCSB PDB    PDBbind221aa, >4PYO:B|PDBID|CHAIN|... at 99%
4pyqRCSB PDB    PDBbind221aa, >4PYQ:B|PDBID|CHAIN|... at 99%
5k03RCSB PDB    PDBbind214aa, >5K03:A|PDBID|CHAIN|... at 99%
5k05RCSB PDB    PDBbind214aa, >5K05:B|PDBID|CHAIN|... at 98%
5k09RCSB PDB    PDBbind217aa, >5K09:X|PDBID|CHAIN|... at 98%
5k0bRCSB PDB    PDBbind218aa, >5K0B:H|PDBID|CHAIN|... at 98%
5k0cRCSB PDB    PDBbind215aa, >5K0C:B|PDBID|CHAIN|... at 98%
5k0fRCSB PDB    PDBbind219aa, >5K0F:B|PDBID|CHAIN|... at 98%
5k0jRCSB PDB    PDBbind220aa, >5K0J:B|PDBID|CHAIN|... at 98%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID3oe4
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameCatechol O-methyltransferase, COMT
Ligand Name610
EC.Number E.C.
Resolution 1.49(Å)
Affinity (Kd/Ki/IC50)Ki=34nM
Release Year2011
Protein/NA SequenceCheck fasta file
Primary Reference(2011) Chemistry Vol. 17: pp. 6369-6381
Ligand Properties
Formula C19H18N6O8
Molecular Weight 458.382
Exact Mass 458.119
No. of atoms 51
No. of bonds 54
Polar Surface Area 208.67
LOGP Value -0.50      (Computed with XLOGP3)
0.67      (Computed with Open Babel)
Drug likenessNo. of Hydrogen Bond Donors: 5
No. of Hydrogen Bond Acceptors: 10
No. of Rotatable Bonds: 10
No. of Nitrogen and Oxygen Atoms: 14
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): P22734  
Entrez Gene IDNCBI Entrez Gene ID: 24267  
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 ©2007-2013    Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences