Browse entries in the PDBbind-CN Database

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Related entries of code: 3u81
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%
3s68RCSB PDB    PDBbind221aa, >3S68_1|Chain... at 100%
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
1aqiRCSB PDB    PDBbindSAH
1jqdRCSB PDB    PDBbindSAH
1nw7RCSB PDB    PDBbindSAH
1qanRCSB PDB    PDBbindSAH
1s4dRCSB PDB    PDBbindSAH
2a14RCSB PDB    PDBbindSAH
2h23RCSB PDB    PDBbindSAH
2qbuRCSB PDB    PDBbindSAH
2wr8RCSB PDB    PDBbindSAH
3lcuRCSB PDB    PDBbindSAH
3lgsRCSB PDB    PDBbindSAH
3p2eRCSB PDB    PDBbindSAH
3pb3RCSB PDB    PDBbindSAH
3qoxRCSB PDB    PDBbindSAH
3ujbRCSB PDB    PDBbindSAH
4au7RCSB PDB    PDBbindSAH
4jalRCSB PDB    PDBbindSAH
4pynRCSB PDB    PDBbindSAH
4pyoRCSB PDB    PDBbindSAH
4qdkRCSB PDB    PDBbindSAH
4r6wRCSB PDB    PDBbindSAH
4r6xRCSB PDB    PDBbindSAH
4xboRCSB PDB    PDBbindSAH
4ymhRCSB PDB    PDBbindSAH
5a7yRCSB PDB    PDBbindSAH
5d1nRCSB PDB    PDBbindSAH
5f2kRCSB PDB    PDBbindSAH
5fulRCSB PDB    PDBbindSAH
5wp5RCSB PDB    PDBbindSAH
5x62RCSB PDB    PDBbindSAH
5zu0RCSB PDB    PDBbindSAH
5zzwRCSB PDB    PDBbindSAH
6bm6RCSB PDB    PDBbindSAH
6mjfRCSB PDB    PDBbindSAH
6qe5RCSB PDB    PDBbindSAH
5zhjRCSB PDB    PDBbindSAH
5gutRCSB PDB    PDBbindSAH
6h1dRCSB PDB    PDBbindSAH
Entry Information
PDB ID3u81
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameCatechol O-methyltransferase
Ligand NameSAH
EC.Number E.C.2.1.1.6
Resolution 1.13(Å)
Affinity (Kd/Ki/IC50)Ki=36uM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2012) Acta Crystallogr.,Sect.D Vol. 68: pp. 253-260
Ligand Properties
Formula C14H21N6O5S
Molecular Weight 385.419
Exact Mass 385.129
No. of atoms 47
No. of bonds 49
Polar Surface Area 209.55
LOGP Value -3.47      (Computed with XLOGP3)
-1.57      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 11
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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