Browse entries in the PDBbind-CN Database

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Related entries of code: 2aou
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1jqdRCSB PDB    PDBbind292aa, >1JQD_1|Chains... *
1jqeRCSB PDB    PDBbind292aa, >1JQE_1|Chains... at 99%
2aovRCSB PDB    PDBbind292aa, >2AOV_1|Chains... at 100%
2aowRCSB PDB    PDBbind292aa, >2AOW_1|Chains... at 99%
2aoxRCSB PDB    PDBbind292aa, >2AOX_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4fgzRCSB PDB    PDBbindCQA

Entry Information
PDB ID2aou
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namehistamine n-methyltransferase
Ligand NameCQA
EC.Number E.C.2.1.1.8
Resolution 2.3(Å)
Affinity (Kd/Ki/IC50)Ki=18.6nM
Release Year2005
Protein/NA SequenceCheck fasta file
Primary Reference J.Mol.Biol. v353 pp. 334-44, 2005
Ligand Properties
Formula C20H23ClN3O
Molecular Weight 356.869
Exact Mass 356.153
No. of atoms 48
No. of bonds 50
Polar Surface Area 49.59
LOGP Value 5.12      (Computed with XLOGP3)
3.84      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 7
No. of Nitrogen and Oxygen Atoms: 4
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): P50135  
Entrez Gene IDNCBI Entrez Gene ID: 3176  
ASDInformation of known allosteric effects of PDB entries

 
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