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Related entries of code: 4e9u
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2zcqRCSB PDB    PDBbind293aa, >2ZCQ_1|Chain... *
2zcrRCSB PDB    PDBbind293aa, >2ZCR_1|Chain... at 100%
2zcsRCSB PDB    PDBbind293aa, >2ZCS_1|Chain... at 100%
2zy1RCSB PDB    PDBbind293aa, >2ZY1_1|Chain... at 100%
3acwRCSB PDB    PDBbind293aa, >3ACW_1|Chain... at 100%
3acxRCSB PDB    PDBbind293aa, >3ACX_1|Chain... at 100%
3tfnRCSB PDB    PDBbind293aa, >3TFN_1|Chain... at 100%
3tfpRCSB PDB    PDBbind293aa, >3TFP_1|Chain... at 100%
3tfvRCSB PDB    PDBbind293aa, >3TFV_1|Chain... at 100%
3vjeRCSB PDB    PDBbind293aa, >3VJE_1|Chains... at 99%
4ea1RCSB PDB    PDBbind287aa, >4EA1_1|Chain... at 100%
4ea2RCSB PDB    PDBbind287aa, >4EA2_1|Chain... at 100%
4f6vRCSB PDB    PDBbind292aa, >4F6V_1|Chain... at 100%
4f6xRCSB PDB    PDBbind292aa, >4F6X_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID4e9u
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameDehydrosqualene synthase
Ligand NameRWY
EC.Number E.C.2.5.1.96
Resolution 2.1(Å)
Affinity (Kd/Ki/IC50)Ki=1.5uM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2012) J.Med.Chem. Vol. 55: pp. 4367-4372
Ligand Properties
Formula C15H13NO2S
Molecular Weight 271.334
Exact Mass 271.067
No. of atoms 32
No. of bonds 33
Polar Surface Area 67.55
LOGP Value 4.12      (Computed with XLOGP3)
4.07      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 3
No. of Rings: 2
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): A9JQL9  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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