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Related entries of code: 1dub
Entries with 90% protein sequence similarity cutoff in PDBbind
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No similar entries are found!
Complexes with the same small molecule ligand
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No complexes with the same small molecule ligand are found!

Entry Information
PDB ID1dub
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Name2-enoyl-coa hydratase
Ligand NameCAA
EC.Number E.C.4.2.1.17
Resolution 2.5(Å)
Affinity (Kd/Ki/IC50)Ki=1.6uM
Release Year1997
Protein/NA SequenceCheck fasta file
Primary Reference EMBO J. v15 pp. 5135-45, 1996
Ligand Properties
Formula C25H43N7O18P3S
Molecular Weight 854.631
Exact Mass 854.160
No. of atoms 97
No. of bonds 99
Polar Surface Area 456.25
LOGP Value -6.11      (Computed with XLOGP3)
-1.31      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 5
No. of Hydrogen Bond Acceptors: 16
No. of Rotatable Bonds: 25
No. of Nitrogen and Oxygen Atoms: 25
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): P14604  
Entrez Gene IDNCBI Entrez Gene ID: 140547  
ASDInformation of known allosteric effects of PDB entries

 
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