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Related entries of code: 4xu2
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3ruxRCSB PDB    PDBbind270aa, >3RUX_1|Chains... *
4xtvRCSB PDB    PDBbind270aa, >4XTV_1|Chains... at 100%
4xtwRCSB PDB    PDBbind270aa, >4XTW_1|Chains... at 100%
4xtxRCSB PDB    PDBbind270aa, >4XTX_1|Chains... at 100%
4xtyRCSB PDB    PDBbind270aa, >4XTY_1|Chains... at 100%
4xtzRCSB PDB    PDBbind270aa, >4XTZ_1|Chains... at 100%
4xu0RCSB PDB    PDBbind270aa, >4XU0_1|Chains... at 100%
4xu1RCSB PDB    PDBbind270aa, >4XU1_1|Chains... at 100%
4xu3RCSB PDB    PDBbind270aa, >4XU3_1|Chains... 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 ID4xu2
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameBifunctional ligase/repressor BirA
Ligand Name44Q
EC.Number E.C.6.3.4.15
Resolution 1.85(Å)
Affinity (Kd/Ki/IC50)Kd=0.592nM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) J.Med.Chem. Vol. 58: pp. 7349-7369
Ligand Properties
Formula C20H29N9O6S2
Molecular Weight 555.631
Exact Mass 555.168
No. of atoms 66
No. of bonds 70
Polar Surface Area 249.16
LOGP Value -1.64      (Computed with XLOGP3)
1.83      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 6
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 12
No. of Nitrogen and Oxygen Atoms: 15
No. of Rings: 5
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): I6YFP0  
Entrez Gene IDNCBI Entrez Gene ID: 888726  
ASDInformation of known allosteric effects of PDB entries

 
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