Structure of PDB 6rtj Chain A Binding Site BS02

Receptor Information
>6rtj 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 IDFXH
InChIInChI=1S/C13H15NO/c1-14(2)9-12-11-6-4-3-5-10(11)7-8-13(12)15/h3-8,15H,9H2,1-2H3
InChIKeyGOHHBFSPKLRUNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)Cc1c2ccccc2ccc1O
CACTVS 3.385CN(C)Cc1c(O)ccc2ccccc12
FormulaC13 H15 N O
Name1-[(dimethylamino)methyl]naphthalen-2-ol
ChEMBLCHEMBL1368771
DrugBank
ZINCZINC000000129301
PDB chain6rtj 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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PDB6rtj Ectopic suicide inhibition of thioredoxin glutathione reductase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V316 L320 E330 D334 K345
Binding residue
(residue number reindexed from 1)		V311 L315 E325 D329 K340
Annotation score1
Binding affinityMOAD: ic50=11.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) L150 C154 C159 K162 Y296 E300 G569 H571 E576
Catalytic site (residue number reindexed from 1) L145 C149 C154 K157 Y291 E295 G564 H566 E571
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:6rtj, PDBe:6rtj, PDBj:6rtj
PDBsum6rtj
PubMed31870799
UniProtA0A3Q0KFL1

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