Structure of PDB 6hnc Chain A Binding Site BS02

Receptor Information

>6hnc Chain A (length=249) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: 1CY
• InChI: InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
• InChIKey: QMNFFXRFOJIOKZ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C
  CACTVS 3.352: CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)cc2
  ACDLabs 11.02: Clc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N
• Formula: C11 H14 Cl N5
• Name: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine;
  Cycloguanil
• ChEMBL: CHEMBL747
• DrugBank: DB14763
• ZINC: ZINC000000001233
• PDB chain: 6hnc Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hnc Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 W221
• Binding residue (residue number reindexed from 1): S94 F96 Y155 W202
• Annotation score: 1
• Binding affinity: MOAD: ic50=31.6uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D142 Y155 K159

Gene Ontology

Molecular Function

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

External links

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