Structure of PDB 2x9v Chain B Binding Site BS02

Receptor Information

>2x9v Chain B (length=251) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A

Ligand information

• Ligand ID: TMQ
• InChI: InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1
• InChIKey: NOYPYLRCIDNJJB-UHFFFAOYSA-O
• SMILES:
  ACDLabs 10.04: O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(nc3N)N)C)C
  CACTVS 3.341: COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
  OpenEye OEToolkits 1.5.0: Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC
• Formula: C19 H24 N5 O3
• Name: TRIMETREXATE
• PDB chain: 2x9v Chain B Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2x9v High-Resolution Structures of Trypanosoma Brucei Pteridine Reductase Ligand Complexes Inform on the Placement of New Molecular Entities in the Active Site of a Potential Drug Target
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): R14 S95 F97 Y174 P210 M213
• Binding residue (residue number reindexed from 1): R13 S94 F96 Y157 P193 M196
• Annotation score: 1
• Binding affinity: MOAD: Ki~70nM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D144 Y157 K161
• Enzyme Commision number: 1.5.1.33: pteridine reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0047040 pteridine reductase activity

External links

• PDB: RCSB:2x9v, PDBe:2x9v, PDBj:2x9v
• PDBsum: 2x9v
• PubMed: 21123874
• UniProt: O76290