Structure of PDB 6hnr Chain B Binding Site BS02

Receptor Information

>6hnr Chain B (length=248) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: GFE
• InChI: InChI=1S/C11H13Cl2N5/c1-11(2)17-9(14)16-10(15)18(11)6-3-4-7(12)8(13)5-6/h3-5H,1-2H3,(H4,14,15,16,17)
• InChIKey: FPULLBVUFHTKQQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC1(N=C(N=C(N1c2ccc(c(c2)Cl)Cl)N)N)C
  CACTVS 3.385: CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)c(Cl)c2
• Formula: C11 H13 Cl2 N5
• Name: 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
• ChEMBL: CHEMBL92583
• ZINC: ZINC000001666573
• PDB chain: 6hnr Chain B Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hnr Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 V206 W221
• Binding residue (residue number reindexed from 1): S94 F96 Y154 V186 W201
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.692uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D141 Y154 K158

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:6hnr, PDBe:6hnr, PDBj:6hnr
• PDBsum: 6hnr
• PubMed: 31012301
• UniProt: O76290