Structure of PDB 2yhi Chain A Binding Site BS02

Receptor Information
>2yhi Chain A (length=249) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDW16
InChIInChI=1S/C4H6ClN3S/c5-2-1-3-7-8-4(6)9-3/h1-2H2,(H2,6,8)
InChIKeyXGIWQRDVHNRICP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01ClCCc1nnc(s1)N
OpenEye OEToolkits 1.7.2C(CCl)c1nnc(s1)N
CACTVS 3.370Nc1sc(CCCl)nn1
FormulaC4 H6 Cl N3 S
Name5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE
ChEMBLCHEMBL1650275
DrugBank
ZINCZINC000034439048
PDB chain2yhi Chain A Residue 1270 [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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PDB2yhi Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F97 Y174 M213 W221
Binding residue
(residue number reindexed from 1)		F96 Y155 M194 W202
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D142 Y155 K159
Enzyme Commision number 1.5.1.33: pteridine reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2yhi, PDBe:2yhi, PDBj:2yhi
PDBsum2yhi
PubMed28983525
UniProtQ581W1

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