Structure of PDB 8plw Chain A Binding Site BS02

Receptor Information
>8plw 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
GSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESK
YDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCV
NVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHI
GSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIIL
ATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFL
ASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQL
KVVDTENNKPGLLLVKGHYTDGKKFEEFETVIFAVGREPQLSKVLCETVG
VKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRL
FAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFK
PLEWTVAHEDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKM
GATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV
Ligand information
Ligand IDQ4L
InChIInChI=1S/C12H15FN2O2/c1-17-12(16)15-8-6-14(7-9-15)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
InChIKeyKWVIJGFYBHCKOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COC(=O)N1CCN(CC1)c1ccc(F)cc1
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(CC1)c2ccc(cc2)F
CACTVS 3.385COC(=O)N1CCN(CC1)c2ccc(F)cc2
FormulaC12 H15 F N2 O2
Namemethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
ChEMBL
DrugBank
ZINCZINC000001466524
PDB chain8plw Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8plw Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Resolution1.78 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8plw, PDBe:8plw, PDBj:8plw
PDBsum8plw
PubMed38238498
UniProtQ962Y6

[Back to BioLiP]