Structure of PDB 4wcd Chain D Binding Site BS02

Receptor Information

>4wcd Chain D (length=249) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: 3KH
• InChI: InChI=1S/C8H6N6S/c9-8-13-12-7(15-8)4-1-2-5-6(3-4)11-14-10-5/h1-3H,(H2,9,13)(H,10,11,14)
• InChIKey: QEDRDOHUKCLXOP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1cc2c(cc1c3nnc(s3)N)[nH]nn2
  ACDLabs 12.01: n1nc(sc1c3cc2c(nnn2)cc3)N
  CACTVS 3.385: Nc1sc(nn1)c2ccc3nn[nH]c3c2
• Formula: C8 H6 N6 S
• Name: 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
• ChEMBL: CHEMBL1650282
• ZINC: ZINC000066101018
• PDB chain: 4wcd Chain D Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wcd Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
• Resolution: 1.68 Å
• Binding residue (original residue number in PDB): F97 V206 P210 W221
• Binding residue (residue number reindexed from 1): F96 V187 P191 W202
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D142 Y155 K159

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:4wcd, PDBe:4wcd, PDBj:4wcd
• PDBsum: 4wcd
• PubMed: 28983525
• UniProt: O76290