Structure of PDB 6gck Chain C Binding Site BS02

Receptor Information

>6gck Chain C (length=250) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: EUB
• InChI: InChI=1S/C15H11N3OS/c16-8-10-1-3-11(4-2-10)9-19-12-5-6-13-14(7-12)20-15(17)18-13/h1-7H,9H2,(H2,17,18)
• InChIKey: ZIROAUYIWZSHKG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N
  CACTVS 3.385: Nc1sc2cc(OCc3ccc(cc3)C#N)ccc2n1
• Formula: C15 H11 N3 O S
• Name: 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile
• ChEMBL: CHEMBL4468228
• PDB chain: 6gck Chain C Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gck Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
• Resolution: 2.14 Å
• Binding residue (original residue number in PDB): S95 F97 C168 Y174 M213 W221
• Binding residue (residue number reindexed from 1): S94 F96 C150 Y156 M195 W203
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.67uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D143 Y156 K160

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:6gck, PDBe:6gck, PDBj:6gck
• PDBsum: 6gck
• PubMed: 30908048
• UniProt: O76290