Structure of PDB 8plv Chain A Binding Site BS02

Receptor Information
>8plv Chain A (length=586) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSN
GSAIQKCLASFSKIETVPQFVRGKFIGDSQTVLKYYSNDELAGIVNESKY
DYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVN
VGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIG
SLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILA
TGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLA
SLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLK
VVDTENNKPGLLLVKGHYTDGKKFEEFETVIFAVGREPQLSKVLCETVGV
KLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLF
AGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKP
LEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKM
GATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV
Ligand information
Ligand IDUXG
InChIInChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2
InChIKeyMMAJXKGUZYDTHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccccc1)C(c2ccccc2)N3CC(C3)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)N3CC(C3)O
CACTVS 3.385OC1CN(C1)C(c2ccccc2)c3ccccc3
FormulaC16 H17 N O
Name1-(diphenylmethyl)azetidin-3-ol
ChEMBLCHEMBL3763552
DrugBank
ZINCZINC000000133425
PDB chain8plv 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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PDB8plv 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)		L320 Q326 A329 E330 K345
Binding residue
(residue number reindexed from 1)		L314 Q320 A323 E324 K339
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:8plv, PDBe:8plv, PDBj:8plv
PDBsum8plv
PubMed38238498
UniProtQ962Y6

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