Structure of PDB 1mxf Chain A Binding Site BS02

Receptor Information

>1mxf Chain A (length=247) Species: 5693 (Trypanosoma cruzi)

CPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAAR
AGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPL
LPKPIDAQVAELFGSNAVAPLFLIRAFARRQNLSVVNLCDAMTDLPLPGF
CVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEY
RRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA

Ligand information

• Ligand ID: MTX
• InChI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
• InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
• SMILES:
  CACTVS 3.341: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
  CACTVS 3.341: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
  ACDLabs 10.04: O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
  OpenEye OEToolkits 1.5.0: CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• Formula: C20 H22 N8 O5
• Name: METHOTREXATE
• ChEMBL: CHEMBL34259
• DrugBank: DB00563
• ZINC: ZINC000001529323
• PDB chain: 1mxf Chain A Residue 1278

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1mxf Crystal structure of Trypanosoma cruzi pteridine reductase 2 in complex with a substrate and an inhibitor.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): R22 S103 Y105 Y182 P218 M221 Y229
• Binding residue (residue number reindexed from 1): R12 S93 Y95 Y153 P189 M192 Y200
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R22 D169 Y182 K186
• Catalytic site (residue number reindexed from 1): R12 D140 Y153 K157

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:1mxf, PDBe:1mxf, PDBj:1mxf
• PDBsum: 1mxf
• PubMed: 16168672
• UniProt: Q8I814