Structure of PDB 6gd0 Chain B Binding Site BS02

Receptor Information
>6gd0 Chain B (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 IDEV8
InChIInChI=1S/C23H24N4O4S/c1-31-22(30)16-8-10-27(11-9-16)21(29)15-4-2-14(3-5-15)13-25-20(28)17-6-7-18-19(12-17)32-23(24)26-18/h2-7,12,16H,8-11,13H2,1H3,(H2,24,26)(H,25,28)
InChIKeyLUDBUNFYCFJHHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CNC(=O)c3ccc4c(c3)sc(n4)N
CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2
FormulaC23 H24 N4 O4 S
Namemethyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
ChEMBLCHEMBL4452155
DrugBank
ZINC
PDB chain6gd0 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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PDB6gd0 Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		S95 F97 C168 Y174 W221
Binding residue
(residue number reindexed from 1)		S94 F96 C150 Y156 W203
Annotation score1
Binding affinityMOAD: ic50=21.8uM
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:6gd0, PDBe:6gd0, PDBj:6gd0
PDBsum6gd0
PubMed30908048
UniProtO76290

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