Structure of PDB 3jqd Chain A Binding Site BS02

Receptor Information

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

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: DX7
• InChI: InChI=1S/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19)
• InChIKey: VQYNAWQVXOOXHS-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
  CACTVS 3.341: NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1
  ACDLabs 10.04: N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3
• Formula: C13 H9 N5 O
• Name: 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• ChEMBL: CHEMBL578160
• ZINC: ZINC000045300976
• PDB chain: 3jqd Chain A Residue 270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3jqd Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): S95 F97 D161 Y174 G205 P210
• Binding residue (residue number reindexed from 1): S94 F96 D142 Y155 G186 P191
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.71uM

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:3jqd, PDBe:3jqd, PDBj:3jqd
• PDBsum: 3jqd
• PubMed: 19916554
• UniProt: Q581W1