Structure of PDB 3jqc Chain B Binding Site BS02

Receptor Information

>3jqc Chain B (length=250) Species: 5691 (Trypanosoma brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: JU2
• InChI: InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14)
• InChIKey: ZIMIZZXLWCGECW-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N
  ACDLabs 10.04: N#Cc1c(Br)nc2N=C(NC(=O)c12)N
  CACTVS 3.341: NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1
• Formula: C7 H4 Br N5 O
• Name: 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• ChEMBL: CHEMBL567352
• PDB chain: 3jqc Chain B Residue 270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3jqc Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 V206
• Binding residue (residue number reindexed from 1): S94 F96 Y156 V188
• Annotation score: 1
• Binding affinity: MOAD: Ki=3.9uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D143 Y156 K160
• Enzyme Commision number: 1.5.1.33: pteridine reductase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

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