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Related entries of code: 3ip8
Entries with 90% protein sequence similarity cutoff in PDBbind
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Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID3ip8
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Namearylmalonate decarboxylase (AMDase) from Bordatella bronchiseptic
Ligand NameB85
EC.Number E.C.4.1.1.76
Resolution 1.5(Å)
Affinity (Kd/Ki/IC50)Ki=5.2mM
Release Year2009
Protein/NA SequenceCheck fasta file
Primary Reference (2009) Angew.Chem.Int.Ed.Engl. Vol. 48: pp. 7691-7694
Ligand Properties
Formula C7H10O3P
Molecular Weight 173.126
Exact Mass 173.037
No. of atoms 21
No. of bonds 21
Polar Surface Area 74.28
LOGP Value -0.27      (Computed with XLOGP3)
0.93      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 1
No. of Nitrogen and Oxygen Atoms: 3
No. of Rings: 1
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): Q05115  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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