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Related entries of code: 4a22
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4delRCSB PDB    PDBbind349aa, >4DEL_1|Chain... *
4lv4RCSB PDB    PDBbind349aa, >4LV4_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
3n9sRCSB PDB    PDBbindTD4

Entry Information
PDB ID4a22
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namemetallodependent class II fructose-1,6-bisphosphate aldolase (FBA-tb)
Ligand NameTD4
EC.Number E.C.
Resolution 1.9(Å)
Affinity (Kd/Ki/IC50)IC50=3.2nM
Release Year2011
Protein/NA SequenceCheck fasta file
Primary Reference (2010) J. Med. Chem., Vol.53, pp.7836-7842
Ligand Properties
Formula C6H17NO10P2
Molecular Weight 325.147
Exact Mass 325.033
No. of atoms 36
No. of bonds 35
Polar Surface Area 207.56
LOGP Value -3.91      (Computed with XLOGP3)
-1.67      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 11
No. of Rings: 0
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): P9WQA3  
Entrez Gene IDNCBI Entrez Gene ID: 45424328  886474  
ASDInformation of known allosteric effects of PDB entries

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