Structure of PDB 5s9v Chain B Binding Site BS02

Receptor Information
>5s9v Chain B (length=483) 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
DFYNTIGVHPTSAEELCSMRTPSYYYVKGEKME
Ligand information
Ligand IDNUY
InChIInChI=1S/C12H18N2OS/c1-10(2)13-5-7-14(8-6-13)12(15)11-4-3-9-16-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyZEVVAPJSMUTCRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)C(=O)c2cccs2
CACTVS 3.385CC(C)N1CCN(CC1)C(=O)c2sccc2
ACDLabs 12.01N1(C(C)C)CCN(CC1)C(c2cccs2)=O
FormulaC12 H18 N2 O S
Name[4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone
ChEMBL
DrugBank
ZINCZINC000055250732
PDB chain5s9v 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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PDB5s9v Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F396 E467 S470
Binding residue
(residue number reindexed from 1)		F394 E465 S468
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:5s9v, PDBe:5s9v, PDBj:5s9v
PDBsum5s9v
PubMed35860359
UniProtQ389T8

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