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Related entries of code: 3iae
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3d7kRCSB PDB    PDBbind570aa, >3D7K_1|Chains... *
3iafRCSB PDB    PDBbind570aa, >3IAF_1|Chains... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
3d7kRCSB PDB    PDBbindD7K
3fsjRCSB PDB    PDBbindD7K
3fznRCSB PDB    PDBbindD7K
Entry Information
PDB ID3iae
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Namebenzaldehyde lyase A28S mutant
Ligand NameD7K
EC.Number E.C.4.1.2.38
Resolution 2.3(Å)
Affinity (Kd/Ki/IC50)Ki=0.13mM
Release Year2010
Protein/NA SequenceCheck fasta file
Primary Reference (2010) J.Am.Chem.Soc. Vol. 132: pp. 438-439
Ligand Properties
Formula C20H47N4O11P3S
Molecular Weight 644.594
Exact Mass 644.217
No. of atoms 86
No. of bonds 88
Polar Surface Area 316.32
LOGP Value -4.63      (Computed with XLOGP3)
0.54      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 5
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 12
No. of Nitrogen and Oxygen Atoms: 15
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): Q9F4L3  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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