Structure of PDB 6gxy Chain A Binding Site BS01

Receptor Information
>6gxy Chain A (length=145) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGSGLAKYLPGATNLLSKSGEVSLGSLVGKTVFLYFSASWCPPCRGFTPV
LAEFYEKHHVAKNFEVVLISWDENESDFHDYYGKMPWLALPFDQRSTVSE
LGKTFGVESIPTLITINADTGAIIGTQARTRVIEDPDGANFPWPN
Ligand information
Ligand IDFFN
InChIInChI=1S/C13H9FN2OS/c1-7-15-12(17)11-10(6-18-13(11)16-7)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,16,17)
InChIKeyPEYKEBUFADUZJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=Nc2scc(c3ccc(F)cc3)c2C(=O)N1
OpenEye OEToolkits 2.0.6CC1=Nc2c(c(cs2)c3ccc(cc3)F)C(=O)N1
FormulaC13 H9 F N2 O S
Name5-(4-fluorophenyl)-2-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one
ChEMBL
DrugBank
ZINCZINC000020345596
PDB chain6gxy Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gxy Inhibitor-Induced Dimerization of an Essential Oxidoreductase from African Trypanosomes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W39 C40 W70 V106 E107 S108 I109
Binding residue
(residue number reindexed from 1)		W40 C41 W71 V107 E108 S109 I110
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.24,Kd=5.7uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
Biological Process
GO:0030178 negative regulation of Wnt signaling pathway
GO:0031397 negative regulation of protein ubiquitination
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6gxy, PDBe:6gxy, PDBj:6gxy
PDBsum6gxy
PubMed30605929
UniProtO77404|TYPX_TRYBB Tryparedoxin

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