Structure of PDB 6gcq Chain D Binding Site BS02

Receptor Information
>6gcq Chain D (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 IDEUH
InChIInChI=1S/C8H5F3N2S2/c9-8(10,11)15-4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
InChIKeyPBRVVEXJMLEKMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1SC(F)(F)F)sc(n2)N
CACTVS 3.385Nc1sc2cc(SC(F)(F)F)ccc2n1
FormulaC8 H5 F3 N2 S2
Name6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
ChEMBLCHEMBL95463
DrugBank
ZINCZINC000002567167
PDB chain6gcq 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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PDB6gcq Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174 L209 P210
Binding residue
(residue number reindexed from 1)		S94 F96 Y156 L191 P192
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 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:6gcq, PDBe:6gcq, PDBj:6gcq
PDBsum6gcq
PubMed30908048
UniProtO76290

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