Browse entries in the PDBbind-CN Database

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Related entries of code: 3s68
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1h1dRCSB PDB    PDBbind221aa, >1H1D_1|Chain... at 100%
2zvjRCSB PDB    PDBbind223aa, >2ZVJ_1|Chain... *
3hvhRCSB PDB    PDBbind221aa, >3HVH_1|Chain... at 100%
3hviRCSB PDB    PDBbind221aa, >3HVI_1|Chain... at 100%
3hvjRCSB PDB    PDBbind221aa, >3HVJ_1|Chains... at 100%
3hvkRCSB PDB    PDBbind221aa, >3HVK_1|Chain... at 100%
3nw9RCSB PDB    PDBbind221aa, >3NW9_1|Chain... at 100%
3nwbRCSB PDB    PDBbind221aa, >3NWB_1|Chain... at 100%
3nweRCSB PDB    PDBbind221aa, >3NWE_1|Chain... at 99%
3oe4RCSB PDB    PDBbind221aa, >3OE4_1|Chain... at 99%
3oe5RCSB PDB    PDBbind221aa, >3OE5_1|Chain... at 99%
3ozrRCSB PDB    PDBbind221aa, >3OZR_1|Chain... at 99%
3ozsRCSB PDB    PDBbind221aa, >3OZS_1|Chain... at 99%
3oztRCSB PDB    PDBbind221aa, >3OZT_1|Chain... at 99%
3r6tRCSB PDB    PDBbind221aa, >3R6T_1|Chain... at 99%
3u81RCSB PDB    PDBbind221aa, >3U81_1|Chain... at 99%
4p58RCSB PDB    PDBbind212aa, >4P58_1|Chain... at 97%
4pynRCSB PDB    PDBbind221aa, >4PYN_1|Chain... at 99%
4pyoRCSB PDB    PDBbind221aa, >4PYO_1|Chains... at 99%
4pyqRCSB PDB    PDBbind221aa, >4PYQ_1|Chains... at 99%
5k03RCSB PDB    PDBbind214aa, >5K03_1|Chain... at 99%
5k05RCSB PDB    PDBbind214aa, >5K05_1|Chains... at 98%
5k09RCSB PDB    PDBbind217aa, >5K09_1|Chains... at 98%
5k0bRCSB PDB    PDBbind218aa, >5K0B_1|Chains... at 98%
5k0cRCSB PDB    PDBbind215aa, >5K0C_1|Chains... at 98%
5k0fRCSB PDB    PDBbind219aa, >5K0F_1|Chains... at 98%
5k0jRCSB PDB    PDBbind220aa, >5K0J_1|Chains... at 98%
6gy1RCSB PDB    PDBbind223aa, >6GY1_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4d7bRCSB PDB    PDBbindTCW
5a6iRCSB PDB    PDBbindTCW
Entry Information
PDB ID3s68
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameRat Catechol-O-methyltransferase (COMT)
Ligand NameTCW
EC.Number E.C.2.1.1.6
Resolution 1.85(Å)
Affinity (Kd/Ki/IC50)IC50=2.2nM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2002) J. Med. Chem., Vol.45, pp.685-695
Ligand Properties
Formula C14H11NO5
Molecular Weight 273.241
Exact Mass 273.064
No. of atoms 31
No. of bonds 32
Polar Surface Area 103.35
LOGP Value 3.30      (Computed with XLOGP3)
3.07      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 6
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): P22734  
Entrez Gene IDNCBI Entrez Gene ID: 24267  
ASDInformation of known allosteric effects of PDB entries
 
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