Structure of PDB 5sa3 Chain B Binding Site BS02

Receptor Information
>5sa3 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 IDO0M
InChIInChI=1S/C15H23NO/c1-12(2)14-5-3-13(4-6-14)11-16-9-7-15(17)8-10-16/h3-6,12,15,17H,7-11H2,1-2H3
InChIKeyCFAILTWQQPILFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc(CN2CCC(O)CC2)cc1
ACDLabs 12.01c1c(C(C)C)ccc(c1)CN2CCC(O)CC2
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)CN2CCC(CC2)O
FormulaC15 H23 N O
Name1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
ChEMBL
DrugBank
ZINCZINC000000239622
PDB chain5sa3 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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PDB5sa3 Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		F396 E466 E467 S470
Binding residue
(residue number reindexed from 1)		F394 E464 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:5sa3, PDBe:5sa3, PDBj:5sa3
PDBsum5sa3
PubMed35860359
UniProtQ389T8

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