Structure of PDB 5s9w Chain A Binding Site BS04

Receptor Information
>5s9w Chain A (length=486) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTC
VNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEA
VLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQ
ADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVE
FAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTN
ENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVK
LTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGN
KPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHN
ISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKIS
DFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLP
Ligand information
Ligand IDN08
InChIInChI=1S/C13H12FNO2/c14-11-5-3-10(4-6-11)7-8-15-13(16)12-2-1-9-17-12/h1-6,9H,7-8H2,(H,15,16)
InChIKeyGSMVTQDRELNXRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(CCNC(=O)c2occc2)cc1
OpenEye OEToolkits 2.0.7c1cc(oc1)C(=O)NCCc2ccc(cc2)F
FormulaC13 H12 F N O2
Name~{N}-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000000339915
PDB chain5s9w Chain B Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5s9w Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		V58 K61 L62
Binding residue
(residue number reindexed from 1)		V56 K59 L60
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.12: trypanothione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0015036 disulfide oxidoreductase activity
GO:0015042 trypanothione-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:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0020015 glycosome
GO:0097014 ciliary plasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5s9w, PDBe:5s9w, PDBj:5s9w
PDBsum5s9w
PubMed35860359
UniProtQ389T8

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