Structure of PDB 6gex Chain B Binding Site BS02

Receptor Information
>6gex Chain B (length=248) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNK
ERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPT
PLVKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDEWK
InChIInChI=1S/C22H19N3OS2/c23-22-25-19-11-10-18(12-20(19)28-22)27-14-16-6-8-17(9-7-16)21(26)24-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,23,25)(H,24,26)
InChIKeySHIMUUKQGMXWNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N
CACTVS 3.385Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4ccccc4)ccc2n1
FormulaC22 H19 N3 O S2
Name4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
ChEMBLCHEMBL4562350
DrugBank
ZINC
PDB chain6gex Chain B 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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PDB6gex Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		S95 F97 C168 Y174
Binding residue
(residue number reindexed from 1)		S95 F97 C148 Y154
Annotation score1
Binding affinityMOAD: ic50=0.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R14 D141 Y154 K158
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:6gex, PDBe:6gex, PDBj:6gex
PDBsum6gex
PubMed30908048
UniProtO76290

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