Structure of PDB 8pl1 Chain A Binding Site BS02

Receptor Information
>8pl1 Chain A (length=587) 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
KPLEWTVAHEDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIK
MGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV
Ligand information
Ligand IDUVS
InChIInChI=1S/C4H7N3OS/c1-8-2-3-6-7-4(5)9-3/h2H2,1H3,(H2,5,7)
InChIKeyZLDOCTTXAVVDHG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCc1nnc(s1)N
ACDLabs 12.01n1nc(COC)sc1N
CACTVS 3.385COCc1sc(N)nn1
FormulaC4 H7 N3 O S
Name5-(methoxymethyl)-1,3,4-thiadiazol-2-amine
ChEMBLCHEMBL1430496
DrugBank
ZINCZINC000001076074
PDB chain8pl1 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pl1 Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		Y138 N225 D240 K241
Binding residue
(residue number reindexed from 1)		Y133 N220 D235 K236
Annotation score1
Enzymatic activity
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:8pl1, PDBe:8pl1, PDBj:8pl1
PDBsum8pl1
PubMed38238498
UniProtA0A3Q0KFL1

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