Structure of PDB 6gxg Chain C Binding Site BS01

Receptor Information
>6gxg Chain C (length=147) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMGSGLAKYLPGATNLLSKSGEVSLGSLVGKTVFLYFSASWCPPCRGFT
PVLAEFYEKHHVAKNFEVVLISWDENESDFHDYYGKMPWLALPFDQRSTV
SELGKTFGVESIPTLITINADTGAIIGTQARTRVIEDPDGANFPWPN
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 chain6gxg Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gxg Inhibitor-Induced Dimerization of an Essential Oxidoreductase from African Trypanosomes.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W39 C40 P41 I109
Binding residue
(residue number reindexed from 1)		W42 C43 P44 I112
Annotation score1
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:6gxg, PDBe:6gxg, PDBj:6gxg
PDBsum6gxg
PubMed30605929
UniProtO77404|TYPX_TRYBB Tryparedoxin

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