Structure of PDB 6gex Chain D Binding Site BS02

Receptor Information
>6gex Chain D (length=247) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAF
SLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKW
RRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
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 D 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 Y98 C168 Y174 P210 M213
Binding residue
(residue number reindexed from 1)		S94 F96 Y97 C147 Y153 P189 M192
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) R13 D140 Y153 K157
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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