Structure of PDB 6gey Chain B Binding Site BS02

Receptor Information

>6gey Chain B (length=252) Species: 5702 (Trypanosoma brucei brucei)

MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNK
ERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPT
PLVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQ
PCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEE
EKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLV
HA

Ligand information

• Ligand ID: EWT
• InChI: InChI=1S/C15H11Cl2N3OS/c16-10-3-1-8(5-11(10)17)7-19-14(21)9-2-4-12-13(6-9)22-15(18)20-12/h1-6H,7H2,(H2,18,20)(H,19,21)
• InChIKey: JOBYYAUGFMYSBN-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(c(cc1CNC(=O)c2ccc3c(c2)sc(n3)N)Cl)Cl
  CACTVS 3.385: Nc1sc2cc(ccc2n1)C(=O)NCc3ccc(Cl)c(Cl)c3
• Formula: C15 H11 Cl2 N3 O S
• Name: 2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
• ChEMBL: CHEMBL4458858
• PDB chain: 6gey Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gey Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
• Resolution: 1.56 Å
• Binding residue (original residue number in PDB): S95 F97 C168 F171 Y174 M213 W221
• Binding residue (residue number reindexed from 1): S95 F97 C152 F155 Y158 M197 W205
• Annotation score: 1
• Binding affinity: MOAD: ic50=5.4uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R14 D145 Y158 K162

Gene Ontology

Molecular Function

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

External links

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