Structure of PDB 8plk Chain A Binding Site BS02

Receptor Information
>8plk 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
ASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDIKQLK
VVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVG
VKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRL
FAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFK
PLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIK
MGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV
Ligand information
Ligand IDJO1
InChIInChI=1S/C10H11N3OS/c1-13-9(4-5-12-13)10(14)11-7-8-3-2-6-15-8/h2-6H,7H2,1H3,(H,11,14)
InChIKeyKZOMSPKSWBGZMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c(ccn1)C(=O)NCc2cccs2
ACDLabs 12.01C(c1sccc1)NC(c2ccnn2C)=O
CACTVS 3.385Cn1nccc1C(=O)NCc2sccc2
FormulaC10 H11 N3 O S
Name1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
ChEMBLCHEMBL4545111
DrugBank
ZINCZINC000001019104
PDB chain8plk 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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PDB8plk Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		D565 T580 H582
Binding residue
(residue number reindexed from 1)		D559 T574 H576
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:8plk, PDBe:8plk, PDBj:8plk
PDBsum8plk
PubMed38238498
UniProtQ962Y6

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