Structure of PDB 6gcl Chain A Binding Site BS02

Receptor Information

>6gcl Chain A (length=250) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: EUE
• InChI: InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)
• InChIKey: ZYHNHJAMVNINSY-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: C[S](=O)(=O)c1ccc2nc(N)sc2c1
  OpenEye OEToolkits 2.0.6: CS(=O)(=O)c1ccc2c(c1)sc(n2)N
• Formula: C8 H8 N2 O2 S2
• Name: 6-methylsulfonyl-1,3-benzothiazol-2-amine
• ChEMBL: CHEMBL432942
• ZINC: ZINC000000129448
• PDB chain: 6gcl Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gcl Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 P210
• Binding residue (residue number reindexed from 1): S94 F96 Y156 P192
• Annotation score: 1
• Binding affinity: MOAD: ic50=34.2uM
  PDBbind-CN: -logKd/Ki=4.47,IC50=34.2uM

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