Structure of PDB 6gd4 Chain B Binding Site BS02

Receptor Information

>6gd4 Chain B (length=250) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: 6KT
• InChI: InChI=1S/C8H7N3OS/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11)
• InChIKey: HPRLVAQRFQEQPF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: c1cc2c(cc1C(=O)N)sc(n2)N
  CACTVS 3.385: NC(=O)c1ccc2nc(N)sc2c1
  ACDLabs 12.01: c2c1c(nc(N)s1)ccc2C(=O)N
• Formula: C8 H7 N3 O S
• Name: 2-amino-1,3-benzothiazole-6-carboxamide
• ChEMBL: CHEMBL5271824
• ZINC: ZINC000000246899
• PDB chain: 6gd4 Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gd4 Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
• Resolution: 1.42 Å
• Binding residue (original residue number in PDB): S95 F97 Y174
• Binding residue (residue number reindexed from 1): S94 F96 Y156
• Annotation score: 1

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:6gd4, PDBe:6gd4, PDBj:6gd4
• PDBsum: 6gd4
• PubMed: 30908048
• UniProt: O76290