Structure of PDB 5sa0 Chain B Binding Site BS02

Receptor Information
>5sa0 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 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 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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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 G229 F230 S364 A365
Binding residue
(residue number reindexed from 1)		F196 G227 F228 S362 A363
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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