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Related entries of code: 5k05
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%
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%
3oe4RCSB PDB    PDBbind221aa, >3OE4:A|PDBID|CHAIN|... at 99%
3oe5RCSB PDB    PDBbind221aa, >3OE5: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%
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 ID5k05
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namehumanized rat Catechol O-methyltransferase (COMT)
Ligand Name6P5
EC.Number E.C.
Resolution 2.14(Å)
Affinity (Kd/Ki/IC50)IC50=11uM
Release Year2016
Protein/NA SequenceCheck fasta file
Primary Reference(2016) J. Med. Chem. Vol. 59: pp. 10163-10175
Ligand Properties
Formula C14H13N3S
Molecular Weight 255.338
Exact Mass 255.083
No. of atoms 31
No. of bonds 33
Polar Surface Area 69.81
LOGP Value 3.37      (Computed with XLOGP3)
3.82      (Computed with Open Babel)
Drug likenessNo. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 3
No. of Rings: 3
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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