Browse entries in the PDBbind-CN Database

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Related entries of code: 1mx1
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1ya4RCSB PDB    PDBbind532aa, >1YA4_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1acjRCSB PDB    PDBbindTHA
2aowRCSB PDB    PDBbindTHA
2aoxRCSB PDB    PDBbindTHA
4bdsRCSB PDB    PDBbindTHA

Entry Information
PDB ID1mx1
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namecarboxylesterase i
Ligand NameTHA
EC.Number E.C.3.1.1.1
Resolution 2.4(Å)
Affinity (Kd/Ki/IC50)Ki>100uM
Release Year2003
Protein/NA SequenceCheck fasta file
Primary Reference CHEM.BIOL. v10 pp. 341-9, 2003
Ligand Properties
Formula C13H14N2
Molecular Weight 198.264
Exact Mass 198.116
No. of atoms 29
No. of bonds 31
Polar Surface Area 38.91
LOGP Value 2.74      (Computed with XLOGP3)
3.28      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 0
No. of Nitrogen and Oxygen Atoms: 2
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): P23141  
Entrez Gene IDNCBI Entrez Gene ID: 1066  
ASDInformation of known allosteric effects of PDB entries

 
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