Structure of PDB 2yhu Chain A Binding Site BS02

Receptor Information

>2yhu Chain A (length=251) Species: 5691 (Trypanosoma brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A

Ligand information

• Ligand ID: WHF
• InChI: InChI=1S/C9H9N3OS2/c10-9-12-11-8(15-9)4-3-6(13)7-2-1-5-14-7/h1-2,5H,3-4H2,(H2,10,12)
• InChIKey: ODSWRTIXISBLTP-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(c1sccc1)CCc2nnc(s2)N
  OpenEye OEToolkits 1.7.2: c1cc(sc1)C(=O)CCc2nnc(s2)N
  CACTVS 3.370: Nc1sc(CCC(=O)c2sccc2)nn1
• Formula: C9 H9 N3 O S2
• Name: 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE
• ChEMBL: CHEMBL1650287
• ZINC: ZINC000066104201
• PDB chain: 2yhu Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2yhu Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
• Resolution: 2.01 Å
• Binding residue (original residue number in PDB): S95 F97 P210 W221
• Binding residue (residue number reindexed from 1): S94 F96 P193 W204
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D144 Y157 K161
• 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:2yhu, PDBe:2yhu, PDBj:2yhu
• PDBsum: 2yhu
• PubMed: 28983525
• UniProt: O76290