Structure of PDB 8plm Chain A Binding Site BS02

Receptor Information
>8plm 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
ASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIQLK
VVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVG
VKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRL
FAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFK
PLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIK
MGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV
Ligand information
Ligand IDJJ7
InChIInChI=1S/C10H20N2O2/c1-9(13)12-6-3-10(4-7-12)11-5-8-14-2/h10-11H,3-8H2,1-2H3
InChIKeyRMJGIXARLGOLGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(N1CCC(CC1)NCCOC)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCC(CC1)NCCOC
CACTVS 3.385COCCNC1CCN(CC1)C(C)=O
FormulaC10 H20 N2 O2
Name1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one
ChEMBL
DrugBank
ZINCZINC000001529114
PDB chain8plm 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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PDB8plm Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y138 N225 T239 D240
Binding residue
(residue number reindexed from 1)		Y133 N220 T234 D235
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:8plm, PDBe:8plm, PDBj:8plm
PDBsum8plm
PubMed38238498
UniProtQ962Y6

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