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Related entries of code: 5e91
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
5qinRCSB PDB    PDBbind316aa, >5QIN_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
5e8zRCSB PDB    PDBbind5L4
5e90RCSB PDB    PDBbind5L4
Entry Information
PDB ID5e91
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameTGF-beta R2-6M (E431A,R433A,E485A,K488A,R493A,R495A)
Ligand Name5L4
EC.Number E.C.2.7.11.30
Resolution 2.42(Å)
Affinity (Kd/Ki/IC50)IC50=0.004uM
Release Year2016
Protein/NA SequenceCheck fasta file
Primary Reference (2016) Acta Crystallogr.,Sect.D Vol. 72: pp. 658-674
Ligand Properties
Formula C22H24N6O3
Molecular Weight 420.464
Exact Mass 420.191
No. of atoms 55
No. of bonds 58
Polar Surface Area 126.49
LOGP Value 1.07      (Computed with XLOGP3)
2.46      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 4
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): P37173  
Entrez Gene IDNCBI Entrez Gene ID: 7048  
ASDInformation of known allosteric effects of PDB entries
 
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