Structure of PDB 3jq6 Chain D Binding Site BS01

Receptor Information

>3jq6 Chain D (length=249) Species: 5691 (Trypanosoma brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: DX1
• InChI: InChI=1S/C12H18N6/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11/h5-6H,1-4H3,(H4,13,14,16,17,18)
• InChIKey: LIVXWXAMTVJGCO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C
  CACTVS 3.341: CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
  ACDLabs 10.04: n1c2c(nc(c1C(C)C)C(C)C)nc(nc2N)N
• Formula: C12 H18 N6
• Name: 6,7-bis(1-methylethyl)pteridine-2,4-diamine
• ChEMBL: CHEMBL568202
• ZINC: ZINC000000040831
• PDB chain: 3jq6 Chain D Residue 270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3jq6 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 P210
• Binding residue (residue number reindexed from 1): S94 F96 Y155 P191
• Annotation score: 1
• Binding affinity: MOAD: Ki=3.3uM

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:3jq6, PDBe:3jq6, PDBj:3jq6
• PDBsum: 3jq6
• PubMed: 19916554
• UniProt: Q581W1