Structure of PDB 6gdp Chain A Binding Site BS02

Receptor Information

>6gdp Chain A (length=252) Species: 5702 (Trypanosoma brucei brucei)

MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNK
ERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPT
PLVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSNLSIVNLCDAMVDQ
PCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEE
EKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLV
HA

Ligand information

• Ligand ID: EVW
• InChI: InChI=1S/C21H17N3OS/c22-21-23-17-12-11-16(13-18(17)26-21)20(25)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H2,22,23)(H,24,25)
• InChIKey: HWVRAXQZLQFQPC-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C(c2ccccc2)NC(=O)c3ccc4c(c3)sc(n4)N
  CACTVS 3.385: Nc1sc2cc(ccc2n1)C(=O)NC(c3ccccc3)c4ccccc4
• Formula: C21 H17 N3 O S
• Name: 2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
• ChEMBL: CHEMBL4435791
• PDB chain: 6gdp Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gdp Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
• Resolution: 1.52 Å
• Binding residue (original residue number in PDB): S95 F97 M163 C168 Y174 V206 W221
• Binding residue (residue number reindexed from 1): S95 F97 M147 C152 Y158 V190 W205
• Annotation score: 1
• Binding affinity: MOAD: ic50=18.5uM

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