Structure of PDB 3jqg Chain A Binding Site BS02

Receptor Information

>3jqg Chain A (length=249) Species: 5691 (Trypanosoma brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: AX6
• InChI: InChI=1S/C12H14N4OS/c1-17-9-4-2-8(3-5-9)7-18-11-6-10(13)15-12(14)16-11/h2-6H,7H2,1H3,(H4,13,14,15,16)
• InChIKey: SMBANLHZRGNZKV-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: COc1ccc(CSc2cc(N)nc(N)n2)cc1
  OpenEye OEToolkits 1.5.0: COc1ccc(cc1)CSc2cc(nc(n2)N)N
  ACDLabs 10.04: S(c1nc(nc(N)c1)N)Cc2ccc(OC)cc2
• Formula: C12 H14 N4 O S
• Name: 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine
• ChEMBL: CHEMBL577502
• ZINC: ZINC000045290191
• PDB chain: 3jqg Chain A Residue 270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3jqg Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): R14 S95 F97 Y174 P210 W221
• Binding residue (residue number reindexed from 1): R13 S94 F96 Y155 P191 W202
• Annotation score: 1
• Binding affinity: MOAD: Ki=18uM
  PDBbind-CN: -logKd/Ki=4.74,Ki=18uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D142 Y155 K159
• Enzyme Commision number: 1.5.1.33: pteridine reductase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:3jqg, PDBe:3jqg, PDBj:3jqg
• PDBsum: 3jqg
• PubMed: 19916554
• UniProt: Q581W1