Structure of PDB 6bt0 Chain B Binding Site BS02

Receptor Information
>6bt0 Chain B (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSKSRKIAILGYRSVGKSSLTIQFVEGQFVDSYDPTIENTFTKLITVNGQ
EYHLQLVDTAGQDEYSIFPQTYSIDINGYILVYSVTSIKSFEVIKVIHGK
LLDMVGKVQIPIMLVGNKKDLHMERVISYEEGKALAESWNAAFLESSAKE
NQTAVDVFRRIILEAEKL
Ligand information
Ligand IDE7V
InChIInChI=1S/C25H19BrCl2N2O3S/c1-29(2)24(31)15-5-3-14(4-6-15)13-30-22-11-17(34-16-7-8-20(27)21(28)10-16)9-19(26)18(22)12-23(30)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)
InChIKeyMJYFVDNMTKLGTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)C(=O)c1ccc(cc1)Cn2c3cc(cc(c3cc2C(=O)O)Br)Sc4ccc(c(c4)Cl)Cl
CACTVS 3.385CN(C)C(=O)c1ccc(Cn2c(cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc23)C(O)=O)cc1
ACDLabs 12.01c32c(cc(Sc1cc(c(Cl)cc1)Cl)cc2Br)n(c(c3)C(O)=O)Cc4ccc(cc4)C(=O)N(C)C
FormulaC25 H19 Br Cl2 N2 O3 S
Name4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6bt0 Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6bt0 A small molecule inhibitor of Rheb selectively targets mTORC1 signaling.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E40 A62 G63 F70 Y74
Binding residue
(residue number reindexed from 1)		E38 A60 G61 F68 Y72
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.68,IC50=2.1uM
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019003 GDP binding
GO:0019901 protein kinase binding
GO:0030295 protein kinase activator activity
GO:0043539 protein serine/threonine kinase activator activity
GO:0046872 metal ion binding
Biological Process
GO:0007165 signal transduction
GO:0007264 small GTPase-mediated signal transduction
GO:0016241 regulation of macroautophagy
GO:0031669 cellular response to nutrient levels
GO:0032006 regulation of TOR signaling
GO:0032008 positive regulation of TOR signaling
GO:0048709 oligodendrocyte differentiation
GO:0048714 positive regulation of oligodendrocyte differentiation
GO:0051726 regulation of cell cycle
GO:0120163 negative regulation of cold-induced thermogenesis
GO:1904263 positive regulation of TORC1 signaling
GO:2000074 regulation of type B pancreatic cell development
Cellular Component
GO:0000139 Golgi membrane
GO:0005681 spliceosomal complex
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005765 lysosomal membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0012505 endomembrane system
GO:0014069 postsynaptic density
GO:0016020 membrane
GO:0045202 synapse
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6bt0, PDBe:6bt0, PDBj:6bt0
PDBsum6bt0
PubMed29416044
UniProtQ15382|RHEB_HUMAN GTP-binding protein Rheb (Gene Name=RHEB)

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