Structure of PDB 8ply Chain B Binding Site BS02

Receptor Information
>8ply Chain B (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 IDJKG
InChIInChI=1S/C12H13NOS/c14-11-5-3-10(4-6-11)8-13-9-12-2-1-7-15-12/h1-7,13-14H,8-9H2
InChIKeyDIFCPBCZKFGYPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(sc1)CNCc2ccc(cc2)O
ACDLabs 12.01c2c(CNCc1cccs1)ccc(c2)O
CACTVS 3.385Oc1ccc(CNCc2sccc2)cc1
FormulaC12 H13 N O S
Name4-({[(thiophen-2-yl)methyl]amino}methyl)phenol
ChEMBL
DrugBank
ZINCZINC000000040682
PDB chain8ply Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ply Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		H173 P507 E509 W510 R515 P542 N543
Binding residue
(residue number reindexed from 1)		H168 P502 E504 W505 R510 P537 N538
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:8ply, PDBe:8ply, PDBj:8ply
PDBsum8ply
PubMed38238498
UniProtQ962Y6

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