Structure of PDB 1mxh Chain B Binding Site BS02

Receptor Information

>1mxh Chain B (length=248) Species: 5693 (Trypanosoma cruzi)

CPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAAR
AGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPL
LPPIDAQVAELFGSNAVAPLFLIRAFARRQSRNLSVVNLCDAMTDLPLPG
FCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEE
YRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA

Ligand information

• Ligand ID: DHF
• InChI: InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
• InChIKey: OZRNSSUDZOLUSN-LBPRGKRZSA-N
• SMILES:
  CACTVS 3.341: NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
  ACDLabs 10.04: O=C(O)C(NC(=O)c1ccc(cc1)NCC2=NC=3C(=O)N=C(NC=3NC2)N)CCC(=O)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
  CACTVS 3.341: NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
• Formula: C19 H21 N7 O6
• Name: DIHYDROFOLIC ACID
• ChEMBL: CHEMBL46294
• DrugBank: DB02015
• ZINC: ZINC000004228265
• PDB chain: 1mxh Chain B Residue 2278

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1mxh Crystal structure of Trypanosoma cruzi pteridine reductase 2 in complex with a substrate and an inhibitor.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): S103 Y105 F179 Y182 P218 M221 Y229
• Binding residue (residue number reindexed from 1): S93 Y95 F151 Y154 P190 M193 Y201
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R22 D169 Y182 K186
• Catalytic site (residue number reindexed from 1): R12 D141 Y154 K158

Gene Ontology

Molecular Function

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

External links

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