Browse entries in the PDBbind-CN Database

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Related entries of code: 4rs0
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4otyRCSB PDB    PDBbind587aa, >4OTY_1|Chains... *
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
5jqbRCSB PDB    PDBbindIBP

Entry Information
PDB ID4rs0
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameMurine H90W Cyclooxygenase-2
Ligand NameIBP
EC.Number E.C.1.14.99.1
Resolution 2.81(Å)
Affinity (Kd/Ki/IC50)IC50=1000nM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) J.Biol.Chem. Vol. 290: pp. 12793-12803
Ligand Properties
Formula C13H18O2
Molecular Weight 206.281
Exact Mass 206.131
No. of atoms 33
No. of bonds 33
Polar Surface Area 37.3
LOGP Value 4.75      (Computed with XLOGP3)
3.07      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 2
No. of Rings: 1
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): Q05769  
Entrez Gene IDNCBI Entrez Gene ID: 19225  
ASDInformation of known allosteric effects of PDB entries

 
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