Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 8pli Chain A Binding Site BS02

Receptor Information >8pli 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 ASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDIKQLK VVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVG VKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRL FAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFK PLEWTVAHEDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKM GATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV

Ligand information Ligand ID WZY InChI InChI=1S/C9H12N2O2/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6,10H2,1H3,(H,11,12) InChIKey MAVJTZKUNOKGPF-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)NC(=O)CN ACDLabs 12.01 N(c1ccc(cc1)OC)C(CN)=O CACTVS 3.385 COc1ccc(NC(=O)CN)cc1 Formula C9 H12 N2 O2 Name N-(4-methoxyphenyl)glycinamide ChEMBL DrugBank ZINC ZINC000001566885 PDB chain 8pli Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 8pli Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Resolution 2.33 Å Binding residue (original residue number in PDB) Q202 S281 Binding residue (residue number reindexed from 1) Q197 S276 Annotation score 1

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