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DB00563 : methotrexate

Approved drug methotrexate ... 1 target DB00563

Generic name: methotrexate PDB Het Group: MT1
 
2 structures in PDB
Brand name(s): abitrexate, antifolan, arbitrexate, emtexate, folex, ledertrexate, metatrexan, methotrate, mexate, rheumatrex, trexall.
Formula: C20H22N8O5
IUPAC Formula: (2s)-2-[(4-{[(2,4-Diaminopteridin-6-Yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
PDB name: N-(4-{[(2,4-Diaminopteridin-1-Ium-6-Yl)methyl](methyl)amino}benzoyl)-L-Glutamic acid

1
There is 1 target protein defined in DrugBank for this drug.
 1 
The target protein has one or more structures in the PDB.
 2 
There are 2 PDB structures containing the drug molecule bound to a protein that is not specified as a target.
Links  
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Target proteins

DrugBank drug Target 1:   UniProt id: P00374 (DYR_HUMAN)  -  Dihydrofolate reductase
UniProt id: P00374    186 a.a.  
1. 1kmv A     186 a.a. 186   X-ray 1.05 Å
  2. 3fs6 A     186 a.a. 186   X-ray 1.23 Å
  3. 3ghw A     186 a.a. 186   X-ray 1.24 Å
  4. 3ntz A     186 a.a. 186   X-ray 1.35 Å
  5. 3nu0 A     186 a.a. 186   X-ray 1.35 Å
   more ...
There are no PDB entries containing methotrexate bound to this target protein, although there are 63 entries of the target protein (click the orange, plus icon for a list).

Key:    PfamA domain  Secondary structure  Bound drug molecule

 

Other proteins with methotrexate bound in the PDB

There are 3 "non-target" proteins in the PDB containing the methotrexate molecule bound. That is, the UniProt code for the proteins is missing or does not match the drug target above.

Protein 1:   UniProt id: A2NHM3 ()  -  If kappa light chain (Fragment) OS=Mus musculus GN=Igkc PE=1 SV=1
UniProt id: A2NHM3    218 a.a.  
4ocx L   214 a.a. 205   X-ray 2.39 Å
The PDB contains 1 entry of methotrexate bound to this protein
Protein 2:   UniProt id: P0ABQ4 ()  -  Dihydrofolate reductase OS=Escherichia coli (strain K12) GN=folA PE=1 SV=1
UniProt id: P0ABQ4    158 a.a.  
2inq A,B   159 a.a. 157   Not given  
The PDB contains 1 entry of methotrexate bound to this protein
Protein 3:   Fab complex with methotrexate
  No Pfam domain assignments available for this protein.
4ocx H   210 a.a. 210   X-ray 2.39 Å

Key:    PfamA domain  Secondary structure  Bound drug molecule

The black crosses on the secondary structure diagrams indicate where the PDB and UniProt sequences differ.

 

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