Structure of PDB 6bu7 Chain B Binding Site BS02

Receptor Information
>6bu7 Chain B (length=492) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGG
TCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKN
EAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKER
LQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFIS
VEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIM
TNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVG
VKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVF
GNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLM
HNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAK
ISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPDSNL
Ligand information
Ligand IDRD0
InChIInChI=1S/C28H38N4S/c1-2-12-28(13-3-1,32-16-4-5-17-32)26-21-30-27(33-26)24-6-7-25-23(20-24)11-19-31(25)18-10-22-8-14-29-15-9-22/h6-7,11,19-22,29H,1-5,8-10,12-18H2
InChIKeyKBPMYBYNCAAYSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1CCCCC1(c5sc(c2cc3c(cc2)n(cc3)CCC4CCNCC4)nc5)N6CCCC6
OpenEye OEToolkits 2.0.6c1cc2c(ccn2CCC3CCNCC3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6
CACTVS 3.385C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCC6CCNCC6)ccc5c4
FormulaC28 H38 N4 S
Name1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
ChEMBL
DrugBank
ZINC
PDB chain6bu7 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bu7 Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		L17 W21 M113 D116
Binding residue
(residue number reindexed from 1)		L17 W21 M113 D116
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S14 L48 C52 C57 K60 G85 S86 F198 E202 I339 G459 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1) S14 L48 C52 C57 K60 G85 S86 F198 E202 I339 G459 H461 E466 E485 K486
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:6bu7, PDBe:6bu7, PDBj:6bu7
PDBsum6bu7
PubMed29624890
UniProtQ389T8

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