Structure of PDB 8pl6 Chain A Binding Site BS03

Receptor Information
>8pl6 Chain A (length=588) 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
KMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV
Ligand information
Ligand IDZLX
InChIInChI=1S/C11H13NO5/c1-16-11(15)8-5-7(13)6-12(8)10(14)9-3-2-4-17-9/h2-4,7-8,13H,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyGVYWVRYDCMRUCE-YUMQZZPRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccco2)O
CACTVS 3.385COC(=O)[C@@H]1C[C@H](O)CN1C(=O)c2occc2
OpenEye OEToolkits 2.0.7COC(=O)C1CC(CN1C(=O)c2ccco2)O
CACTVS 3.385COC(=O)[CH]1C[CH](O)CN1C(=O)c2occc2
FormulaC11 H13 N O5
Namemethyl (2~{S},4~{S})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain8pl6 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pl6 Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		P439 V469 T471
Binding residue
(residue number reindexed from 1)		P434 V464 T466
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:8pl6, PDBe:8pl6, PDBj:8pl6
PDBsum8pl6
PubMed38238498
UniProtQ962Y6

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