Structure of PDB 7nvp Chain BBB Binding Site BS02

Receptor Information
>7nvp Chain BBB (length=489) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGG
TCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKN
EAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKER
LQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFIS
VEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIM
TNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVG
VKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVF
GNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLM
HNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAK
ISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPD
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)		F396 H461 T463 S464 E467 S470
Binding residue
(residue number reindexed from 1)		F396 H461 T463 S464 E467 S470
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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