Structure of PDB 4wcd Chain A Binding Site BS02

Receptor Information
>4wcd Chain A (length=250) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand ID3KH
InChIInChI=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)
InChIKeyQEDRDOHUKCLXOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1c3nnc(s3)N)[nH]nn2
ACDLabs 12.01n1nc(sc1c3cc2c(nnn2)cc3)N
CACTVS 3.385Nc1sc(nn1)c2ccc3nn[nH]c3c2
FormulaC8 H6 N6 S
Name5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
ChEMBLCHEMBL1650282
DrugBank
ZINCZINC000066101018
PDB chain4wcd Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4wcd Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
Resolution1.68 Å
Binding residue
(original residue number in PDB)
F97 V206 P210 W221
Binding residue
(residue number reindexed from 1)
F96 V188 P192 W203
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D143 Y156 K160
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity

View graph for
Molecular Function
External links
PDB RCSB:4wcd, PDBe:4wcd, PDBj:4wcd
PDBsum4wcd
PubMed28983525
UniProtO76290

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