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Related entries of code: 4ynd
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3s7bRCSB PDB    PDBbind433aa, >3S7B_1|Chain... at 99%
4wuyRCSB PDB    PDBbind441aa, >4WUY_1|Chain... at 98%
5arfRCSB PDB    PDBbind433aa, >5ARF_1|Chain... at 99%
5argRCSB PDB    PDBbind433aa, >5ARG_1|Chain... at 99%
5kjkRCSB PDB    PDBbind429aa, >5KJK_1|Chain... at 99%
5kjmRCSB PDB    PDBbind429aa, >5KJM_1|Chain... at 99%
5kjnRCSB PDB    PDBbind429aa, >5KJN_1|Chain... at 99%
5v3hRCSB PDB    PDBbind444aa, >5V3H_1|Chain... at 97%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4ynd
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameN-lysine methyltransferase SMYD2
Ligand Name4GQ
EC.Number E.C.-.-.-.-
Resolution 2.79(Å)
Affinity (Kd/Ki/IC50)IC50=2.8nM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) Acs Med.Chem.Lett. Vol. 6: pp. 695-700
Ligand Properties
Formula C29H40Cl2N4O4
Molecular Weight 579.558
Exact Mass 578.243
No. of atoms 79
No. of bonds 82
Polar Surface Area 112.09
LOGP Value 3.62      (Computed with XLOGP3)
2.42      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 15
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): Q9NRG4  
Entrez Gene IDNCBI Entrez Gene ID: 56950  
ASDInformation of known allosteric effects of PDB entries

 
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