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Related entries of code: 4km2
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4km0RCSB PDB    PDBbind179aa, >4KM0_1|Chains... *
4kneRCSB PDB    PDBbind179aa, >4KNE_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
2w9hRCSB PDB    PDBbindTOP
3fl9RCSB PDB    PDBbindTOP
3n0hRCSB PDB    PDBbindTOP
3s3vRCSB PDB    PDBbindTOP
Entry Information
PDB ID4km2
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameDihydrofolate reductase
Ligand NameTOP
EC.Number E.C.1.5.1.3
Resolution 1.4(Å)
Affinity (Kd/Ki/IC50)Kd=1.43uM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2014) Structure Vol. 22: pp. 94-103
Ligand Properties
Formula C14H18N4O3
Molecular Weight 290.318
Exact Mass 290.138
No. of atoms 39
No. of bonds 40
Polar Surface Area 105.51
LOGP Value 1.34      (Computed with XLOGP3)
2.42      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 7
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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