Structure of PDB 7nvp Chain AAA Binding Site BS03

Receptor Information
>7nvp Chain AAA (length=490) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALG
GTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAK
NEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKE
RLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFI
SVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEI
MTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNV
GVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTV
FGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPL
MHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNA
KISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPD
Ligand information
Ligand IDUT2
InChIInChI=1S/C19H17N3O7S2/c1-28-14-6-3-12(4-7-14)21-31(26,27)17-11-13(5-8-15(17)29-2)20-19(23)16-9-10-18(30-16)22(24)25/h3-11,21H,1-2H3,(H,20,23)
InChIKeyDYOXCKGIGMXWNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(N[S](=O)(=O)c2cc(NC(=O)c3sc(cc3)[N](=O)=O)ccc2OC)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NS(=O)(=O)c2cc(ccc2OC)NC(=O)c3ccc(s3)N(=O)=O
FormulaC19 H17 N3 O7 S2
NameN-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide;
~{N}-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-nitro-thiophene-2-carboxamide;
N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-nitro-thiophene-2-carboxamide
ChEMBLCHEMBL3431003
DrugBank
ZINCZINC000009662887
PDB chain7nvp Chain BBB Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nvp Optimization of Potent and Specific Trypanothione Reductase Inhibitors: A Structure-Based Drug Discovery Approach.
Resolution2.153 Å
Binding residue
(original residue number in PDB)		V53 V58 Y110
Binding residue
(residue number reindexed from 1)		V54 V59 Y111
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.12: trypanothione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0015036 disulfide oxidoreductase activity
GO:0015042 trypanothione-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0020015 glycosome
GO:0097014 ciliary plasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nvp, PDBe:7nvp, PDBj:7nvp
PDBsum7nvp
PubMed35880849
UniProtQ389T8

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