Ligand · MTX
MTX · Methotrexate
MTX, Methotrexate (C20 H22 N8 O5, 454.4 g/mol), in the MolNFT structures on GenesisL1: bound in 15 records (15 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the ligands found with it.
- Component
- MTX
- Formula
- C20 H22 N8 O5
- Class
- ligand
- Structures
- 15
- PDB entries
- 15
Binding sites
MTX in 15 structures; the first of them:
- 5HI6 · The high resolution structure of dihydrofolate reductase from Yersinia pestis complex… · MTX A201 · binds ILE6, ALA7, ALA8, ASP28, LEU29, TRP31, PHE32, LYS33 and 9 more
- 5J7W · Enterococcus faecalis thymidylate synthase complex with methotrexate · MTX C402 · binds LYS49, PRO52, LEU55, GLU59, ILE80, TRP81, TRP84, LEU194 and 8 more
- 5X66 · Human thymidylate synthase in complex with dUMP and methotrexate · MTX A402 · binds ARG78, PHE80, ILE108, ASP218, LEU221, GLY222, PHE225, ASN226 and 4 more
- 6DEB · Crystal Structure of Bifunctional Enzyme FolD-Methylenetetrahydrofolate… · MTX B302 · binds LYS51, LEU93, VAL94, GLN95, LEU96, PRO97, LYS104, ASP118 and 7 more
- 6P9Z · Staphylococcus aureus Dihydrofolate reductase in complex with NADPH and Methotrexate · MTX X201 · binds LEU5, VAL6, ALA7, LEU20, PRO25, ASP27, LEU28, LYS29 and 8 more
- 6PFH · Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP… · MTX A604 · binds VAL9, VAL10, ALA11, LEU25, ASP32, LEU33, LYS34, PHE36 and 9 more
- 6UY3 · Structure of anti-hCD33 conditional scFv with methotrexate · MTX A306 · binds VAL2, LEU4, CYS22, ALA23, ALA24, ARG26, ARG27, SER28 and 12 more
- 6WEP · Crystal structure of TS-DHFR from Cryptosporidium hominis with Apo-TS site · MTX A602 · binds VAL9, VAL10, ALA11, LEU25, SER30, ASP32, LEU33, LYS34 and 11 more
- 7DP5 · Crystal structure of mutant V45A Brugia malayi thymidylate synthase complexed with… · MTX A402 · binds TYR73, GLU80, ILE101, ASN105, LEU185, ASP211, LEU214, GLY215 and 5 more
- 7F3Y · Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS)… · MTX A702 · binds ILE14, CYS15, ALA16, LEU46, ASP54, MET55, PHE58, CYS59 and 10 more
- 7RG7 · Crystal structure of nanoclamp8:VHH in complex with MTX · MTX A301 · binds SER69, VAL176, LEU178, CYS196, ALA197, ALA198, ARG200, ARG201 and 13 more
- 7RGA · Crystal structure of nanoCLAMP3:VHH in complex with MTX · MTX A301 · binds VAL176, LEU178, CYS196, ALA197, ALA198, ARG200, ARG201, SER202 and 15 more
- 7TX6 · Cryo-EM structure of the human reduced folate carrier in complex with methotrexate · MTX A2644 · binds GLU45, ILE48, THR49, LEU52, VAL64, ILE68, THR69, LEU72 and 12 more
- 8BWP · Cryo-EM structure of nanodisc-reconstituted wildtype human MRP4 (in complex with… · MTX A1401 · binds HIS152, PHE156, PHE211, GLN251, PHE324, ARG362, LEU363, THR366 and 7 more
- 8V9R · Cryo-EM Structure of a Proteolytic ClpXP AAA+ Machine Poised to Unfold a Branched-Degron… · MTX S301 · binds ILE5, ALA6, ALA7, MET16, MET20, ASP27, LEU28, TRP30 and 11 more
- 9C87 · Cryo-EM Structure of a Proteolytic ClpXP AAA+ Machine Poised to Unfold a Linear-Degron… · MTX S201 · binds ILE5, ALA6, MET20, ASN23, ASP27, LEU28, TRP30, PHE31 and 10 more
Residues it binds most
LEU 37, ALA 32, ARG 29, TYR 33, ILE 27, VAL 24, PHE 26, ASP 35, SER 25, THR 24 (residue and the binding sites it lines).
Found with
- GOL · Glycerol
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate
- UMP · 2'-deoxyuridine 5'-monophosphate
- MG · Magnesium ion
- ADP · Adenosine-5'-diphosphate
- ATP · Adenosine-5'-triphosphate
- K · Potassium ion
- CL · Chloride ion
- AJP · Digitonin
- GUN · Guanine
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate
- OFD · [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid
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