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Related entries of code: 4uxl
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3zbfRCSB PDB    PDBbind322aa, >3ZBF_1|Chain... *
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4cliRCSB PDB    PDBbind5P8
4cljRCSB PDB    PDBbind5P8
5a9uRCSB PDB    PDBbind5P8
5aa8RCSB PDB    PDBbind5P8
5aa9RCSB PDB    PDBbind5P8
Entry Information
PDB ID4uxl
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameHuman ROS1 Kinase Domain
Ligand Name5P8
EC.Number E.C.2.7.10.1
Resolution 2.4(Å)
Affinity (Kd/Ki/IC50)Ki<0.025nM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) Proc.Natl.Acad.Sci.USA Vol. 112: pp. 3493-3498
Ligand Properties
Formula C21H19FN6O2
Molecular Weight 406.413
Exact Mass 406.155
No. of atoms 49
No. of bonds 52
Polar Surface Area 110.06
LOGP Value 1.53      (Computed with XLOGP3)
3.32      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 0
No. of Nitrogen and Oxygen Atoms: 8
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): P08922  
Entrez Gene IDNCBI Entrez Gene ID: 6098  
ASDInformation of known allosteric effects of PDB entries
 
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