Structure of PDB 4a55 Chain A Binding Site BS02

Receptor Information
>4a55 Chain A (length=1001) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLVTIKHELFREAR
KYPLHQLLQDETSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEP
VGNREEKILNREIGFVIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLR
DLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDK
QKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKV
CGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPIDSFTM
PSYSRSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPL
CDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVCPLAWGNI
NLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEF
DWFSSVVKFPDMSVIEEHANWSVNDKEQLRALCTRDPLSEITEQEKDFLW
SHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELL
DCNYPDPMVRSFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRF
LLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHL
NRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRQPDFMDALQGFL
SPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFK
NGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVR
NSHTIMQIQCQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFI
LGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDF
LIVISKGAQEYTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGM
PELQSFDDIAYIRKTLALDKTEQEALEYFTKQMNDAHHGGWTTKMDWIFH
T
Ligand information
Ligand IDP08
InChIInChI=1S/C22H24N2O3/c1-15-12-18(16(2)23-17-6-4-3-5-7-17)22-19(13-15)20(25)14-21(27-22)24-8-10-26-11-9-24/h3-7,12-14,16,23H,8-11H2,1-2H3/t16-/m0/s1
InChIKeyVRCXIJAYLCUSHC-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Nc1ccccc1)c2cc(C)cc3C(=O)C=C(Oc23)N4CCOCC4
CACTVS 3.385C[C@H](Nc1ccccc1)c2cc(C)cc3C(=O)C=C(Oc23)N4CCOCC4
OpenEye OEToolkits 1.9.2Cc1cc2c(c(c1)[C@H](C)Nc3ccccc3)OC(=CC2=O)N4CCOCC4
ACDLabs 12.01O=C1C=C(Oc2c1cc(cc2C(Nc3ccccc3)C)C)N4CCOCC4
OpenEye OEToolkits 1.9.2Cc1cc2c(c(c1)C(C)Nc3ccccc3)OC(=CC2=O)N4CCOCC4
FormulaC22 H24 N2 O3
NamePIK-108
ChEMBL
DrugBank
ZINCZINC000101517114
PDB chain4a55 Chain A Residue 2063 [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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PDB4a55 Regulation of Lipid Binding Underlies the Activation Mechanism of Class Ia Pi3-Kinases.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		C905 F954 T957 F960 F980 Q981 M1043
Binding residue
(residue number reindexed from 1)		C845 F894 T897 F900 F920 Q921 M983
Annotation score1
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: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:0006006 glucose metabolic process
GO:0006909 phagocytosis
GO:0008286 insulin receptor signaling pathway
GO:0010468 regulation of gene expression
GO:0010629 negative regulation of gene expression
GO:0014823 response to activity
GO:0014870 response to muscle inactivity
GO:0016310 phosphorylation
GO:0030036 actin cytoskeleton organization
GO:0030835 negative regulation of actin filament depolymerization
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:0038203 TORC2 signaling
GO:0040014 regulation of multicellular organism growth
GO:0043201 response to L-leucine
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:0046854 phosphatidylinositol phosphate biosynthetic process
GO:0048009 insulin-like growth factor receptor signaling pathway
GO:0048661 positive regulation of smooth muscle cell proliferation
GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0055119 relaxation of cardiac muscle
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:0005829 cytosol
GO:0005942 phosphatidylinositol 3-kinase complex
GO:0005943 phosphatidylinositol 3-kinase complex, class IA
GO:0014704 intercalated disc
GO:0030027 lamellipodium

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4a55, PDBe:4a55, PDBj:4a55
PDBsum4a55
PubMed22120714
UniProtP42337|PK3CA_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=Pik3ca)

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