Structure of PDB 6gdo Chain A Binding Site BS02

Receptor Information
>6gdo Chain A (length=248) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDEVZ
InChIInChI=1S/C22H23N3O3S2/c1-28-21(27)16-8-10-25(11-9-16)20(26)15-4-2-14(3-5-15)13-29-17-6-7-18-19(12-17)30-22(23)24-18/h2-7,12,16H,8-11,13H2,1H3,(H2,23,24)
InChIKeyPVFJNZMMPKRHCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2
OpenEye OEToolkits 2.0.6COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N
FormulaC22 H23 N3 O3 S2
Namemethyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
ChEMBLCHEMBL4441552
DrugBank
ZINC
PDB chain6gdo Chain A 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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PDB6gdo 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 M213 W221
Binding residue
(residue number reindexed from 1)		S94 F96 C148 Y154 M193 W201
Annotation score1
Binding affinityMOAD: ic50=0.93uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 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:6gdo, PDBe:6gdo, PDBj:6gdo
PDBsum6gdo
PubMed30908048
UniProtO76290

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