Structure of PDB 5sa0 Chain A Binding Site BS02

Receptor Information
>5sa0 Chain A (length=485) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCV
NVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAV
LDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQA
DHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEF
AGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNE
NPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKL
TPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNK
PRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNI
SGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISD
FYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLP
Ligand information
Ligand IDNXJ
InChIInChI=1S/C12H16N2O/c1-12(2)7-10(12)11(15)14(3)9-5-4-6-13-8-9/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1
InChIKeyTVMZQESCEGRMKC-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CC1C(=O)N(C)c2cccnc2)C
ACDLabs 12.01n2cccc(N(C)C(=O)C1C(C1)(C)C)c2
CACTVS 3.385CN(C(=O)[CH]1CC1(C)C)c2cccnc2
CACTVS 3.385CN(C(=O)[C@H]1CC1(C)C)c2cccnc2
OpenEye OEToolkits 2.0.6CC1(C[C@@H]1C(=O)N(C)c2cccnc2)C
FormulaC12 H16 N2 O
Name(1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000178912411
PDB chain5sa0 Chain A Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sa0 Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		F198 F230 S364 A365
Binding residue
(residue number reindexed from 1)		F195 F227 S361 A362
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:5sa0, PDBe:5sa0, PDBj:5sa0
PDBsum5sa0
PubMed35860359
UniProtQ389T8

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