Structure of PDB 7npx Chain B Binding Site BS02

Receptor Information
>7npx Chain B (length=590) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSN
GSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESK
YDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCV
NVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHI
GSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIIL
ATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFL
ASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQL
KVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETV
GVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARR
LFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNF
KPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAI
KMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSG
Ligand information
Ligand IDEY7
InChIInChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyCTIQZKAWWUSNIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc2ccccc2nc1CCC(O)=O
OpenEye OEToolkits 2.0.6COc1c(nc2ccccc2n1)CCC(=O)O
ACDLabs 12.01OC(=O)CCc2c(nc1c(cccc1)n2)OC
FormulaC12 H12 N2 O3
Name3-(3-methoxyquinoxalin-2-yl)propanoic acid
ChEMBLCHEMBL1416133
DrugBank
ZINCZINC000001443899
PDB chain7npx Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7npx Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R317 S318 R322
Binding residue
(residue number reindexed from 1)		R312 S313 R317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L150 C154 C159 K162 Y296 E300 G569 H571 E576 G595
Catalytic site (residue number reindexed from 1) L145 C149 C154 K157 Y291 E295 G564 H566 E571 G590
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004362 glutathione-disulfide reductase (NADPH) activity
GO:0004791 thioredoxin-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:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7npx, PDBe:7npx, PDBj:7npx
PDBsum7npx
PubMed33950676
UniProtA0A3Q0KFL1

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