Structure of PDB 5izc Chain D Binding Site BS02

Receptor Information

>5izc Chain D (length=248) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: 6F4
• InChI: InChI=1S/C7H8N4S2/c8-6-10-11-7(13-6)9-4-5-2-1-3-12-5/h1-3H,4H2,(H2,8,10)(H,9,11)
• InChIKey: KYOKGDLJKFUPBK-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1sc(NCc2sccc2)nn1
  ACDLabs 12.01: c1ccsc1CNc2nnc(s2)N
  OpenEye OEToolkits 2.0.4: c1cc(sc1)CNc2nnc(s2)N
• Formula: C7 H8 N4 S2
• Name: N~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diamine
• ZINC: ZINC000033413714
• PDB chain: 5izc Chain D Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5izc Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
• Resolution: 1.92 Å
• Binding residue (original residue number in PDB): S95 F97 C168 Y174 V206 P210 M213 W221
• Binding residue (residue number reindexed from 1): S94 F96 C148 Y154 V186 P190 M193 W201
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D141 Y154 K158
• Enzyme Commision number: 1.5.1.33: pteridine reductase.

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:5izc, PDBe:5izc, PDBj:5izc
• PDBsum: 5izc
• PubMed: 28983525
• UniProt: O76290