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Related entries of code: 4km0
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4km2RCSB PDB    PDBbind179aa, >4KM2_1|Chains... at 100%
4kneRCSB PDB    PDBbind179aa, >4KNE_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 ID4km0
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameDihydrofolate reductase
Ligand NameCP6
EC.Number E.C.1.5.1.3
Resolution 1.3(Å)
Affinity (Kd/Ki/IC50)Kd=0.91uM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2014) Structure Vol. 22: pp. 94-103
Ligand Properties
Formula C12H13ClN4
Molecular Weight 248.711
Exact Mass 248.083
No. of atoms 30
No. of bonds 31
Polar Surface Area 77.82
LOGP Value 2.59      (Computed with XLOGP3)
3.69      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 4
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): P9WNX1  
Entrez Gene IDNCBI Entrez Gene ID: 887777  
ASDInformation of known allosteric effects of PDB entries

 
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