Structure of PDB 8sbj Chain A Binding Site BS01
Receptor Information
>8sbj Chain A (length=986) Species:
9606
(Homo sapiens) [
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PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFK
EARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKV
IEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAV
DLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPN
NDKQKYTLKINHDCVPEQVIAEAIKYILKVCGCDEYFLEKYPLSQYKYIR
SCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTKSLWVINSALR
IKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNE
WLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDT
LVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVK
FPDMSVIEEHANWSLRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYC
VTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPD
PMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKAL
TNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEA
MEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPA
HQLGNLRLEECRIMSSAKRPLKLNWENPDIMSELLFQNNEIMFKNGDDLR
QDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEWVRNSHTIM
QIQCNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHN
SNIMVKDDGQLVHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGA
QECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDD
IAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTTK
Ligand information
Ligand ID
ZUO
InChI
InChI=1S/C19H25N7O2/c1-12-10-27-7-5-25(12)15-9-16(26-6-8-28-11-13(26)2)21-19-17(15)22-18(23-19)14-3-4-20-24-14/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,20,24)(H,21,22,23)/t12-,13+/m1/s1
InChIKey
LXQPWBFVIIXOMV-OLZOCXBDSA-N
SMILES
Software
SMILES
CACTVS 3.385
C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4nc([nH]c4n2)c5cc[nH]n5
ACDLabs 12.01
CC1COCCN1c1cc(nc2[NH]c(nc21)c1cc[NH]n1)N1CCOCC1C
OpenEye OEToolkits 2.0.7
CC1COCCN1c2cc(nc3c2nc([nH]3)c4cc[nH]n4)N5CCOCC5C
OpenEye OEToolkits 2.0.7
C[C@@H]1COCCN1c2cc(nc3c2nc([nH]3)c4cc[nH]n4)N5CCOC[C@@H]5C
CACTVS 3.385
C[CH]1COCCN1c2cc(N3CCOC[CH]3C)c4nc([nH]c4n2)c5cc[nH]n5
Formula
C19 H25 N7 O2
Name
(2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain
8sbj Chain A Residue 1101 [
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Receptor-Ligand Complex Structure
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PDB
8sbj
Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes.
Resolution
3.1 Å
Binding residue
(original residue number in PDB)
M800 D810 I848 W850 I932 D933
Binding residue
(residue number reindexed from 1)
M742 D752 I790 W792 I864 D865
Annotation score
1
Enzymatic activity
Enzyme Commision number
2.7.11.1
: non-specific serine/threonine protein kinase.
2.7.1.137
: phosphatidylinositol 3-kinase.
2.7.1.153
: phosphatidylinositol-4,5-bisphosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0004674
protein serine/threonine kinase activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0016301
kinase activity
GO:0016303
1-phosphatidylinositol-3-kinase activity
GO:0030295
protein kinase activator activity
GO:0035005
1-phosphatidylinositol-4-phosphate 3-kinase activity
GO:0043560
insulin receptor substrate binding
GO:0044024
histone H2AS1 kinase activity
GO:0046934
1-phosphatidylinositol-4,5-bisphosphate 3-kinase activity
GO:0106310
protein serine kinase activity
Biological Process
GO:0001525
angiogenesis
GO:0001889
liver development
GO:0001944
vasculature development
GO:0006006
glucose metabolic process
GO:0006629
lipid metabolic process
GO:0006909
phagocytosis
GO:0007173
epidermal growth factor receptor signaling pathway
GO:0008286
insulin receptor signaling pathway
GO:0010468
regulation of gene expression
GO:0010592
positive regulation of lamellipodium assembly
GO:0010629
negative regulation of gene expression
GO:0014823
response to activity
GO:0014870
response to muscle inactivity
GO:0016242
negative regulation of macroautophagy
GO:0016310
phosphorylation
GO:0030036
actin cytoskeleton organization
GO:0030168
platelet activation
GO:0030835
negative regulation of actin filament depolymerization
GO:0031295
T cell costimulation
GO:0032008
positive regulation of TOR signaling
GO:0032869
cellular response to insulin stimulus
GO:0035994
response to muscle stretch
GO:0036092
phosphatidylinositol-3-phosphate biosynthetic process
GO:0038084
vascular endothelial growth factor signaling pathway
GO:0040014
regulation of multicellular organism growth
GO:0043201
response to L-leucine
GO:0043276
anoikis
GO:0043457
regulation of cellular respiration
GO:0043491
phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0043524
negative regulation of neuron apoptotic process
GO:0043542
endothelial cell migration
GO:0046854
phosphatidylinositol phosphate biosynthetic process
GO:0048009
insulin-like growth factor receptor signaling pathway
GO:0048015
phosphatidylinositol-mediated signaling
GO:0048661
positive regulation of smooth muscle cell proliferation
GO:0050852
T cell receptor signaling pathway
GO:0051897
positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0055119
relaxation of cardiac muscle
GO:0060048
cardiac muscle contraction
GO:0060612
adipose tissue development
GO:0071333
cellular response to glucose stimulus
GO:0071464
cellular response to hydrostatic pressure
GO:0071548
response to dexamethasone
GO:0086003
cardiac muscle cell contraction
GO:0097009
energy homeostasis
GO:0110053
regulation of actin filament organization
GO:0141068
autosome genomic imprinting
GO:1903544
response to butyrate
GO:1905477
positive regulation of protein localization to membrane
GO:2000270
negative regulation of fibroblast apoptotic process
GO:2000811
negative regulation of anoikis
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0005886
plasma membrane
GO:0005942
phosphatidylinositol 3-kinase complex
GO:0005943
phosphatidylinositol 3-kinase complex, class IA
GO:0005944
phosphatidylinositol 3-kinase complex, class IB
GO:0014704
intercalated disc
GO:0030027
lamellipodium
GO:0048471
perinuclear region of cytoplasm
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:8sbj
,
PDBe:8sbj
,
PDBj:8sbj
PDBsum
8sbj
PubMed
37399505
UniProt
P42336
|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)
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