Structure of PDB 3sea Chain B Binding Site BS02

Receptor Information
>3sea Chain B (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSKSRKIAILGYRSVGKSSLTIQFVEGQFVDSADPTIENTFTKLITVNGQ
EYHLQLVDTAGQDEYSIFPQTYSIDINGYILVYSVTSIKSFEVIKVIHGK
LLDMVGKVQIPIMLVGNKKDLHMERVISYEEGKALAESWNAAFLESSAKE
NQTAVDVFRRIILEAEK
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain3sea Chain B Residue 179 [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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PDB3sea An Autoinhibited Noncanonical Mechanism of GTP Hydrolysis by Rheb Maintains mTORC1 Homeostasis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S16 G18 K19 S20 S21 D33 T38 G63 N119 K120 D122 L123 S149 A150
Binding residue
(residue number reindexed from 1)		S14 G16 K17 S18 S19 D31 T36 G61 N117 K118 D120 L121 S147 A148
Annotation score3
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:3sea, PDBe:3sea, PDBj:3sea
PDBsum3sea
PubMed22819219
UniProtQ15382|RHEB_HUMAN GTP-binding protein Rheb (Gene Name=RHEB)

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