Structure of PDB 8q61 Chain A Binding Site BS01

Receptor Information
>8q61 Chain A (length=384) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMDEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEPPLNN
FSVAECQLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQ
MVANSLKKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVI
IAKDEVAHTVTESRVLQRHPFLTALKYAFQTHDRLCFVMEYANGGELFFH
LSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIK
ITDFGLCKEGISDGATMPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCG
RLPFYRLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAK
EVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVD
Ligand information
Ligand IDK06
InChIInChI=1S/C27H29N3O3/c1-3-13-30-22-14-21(18-7-5-4-6-8-18)24(29-25(22)33-15-23(30)31)19-9-11-20(12-10-19)27(28)16-26(2,32)17-27/h4-12,14,32H,3,13,15-17,28H2,1-2H3/t26-,27-
InChIKeyTVEPNGFDBLRHKR-MCZWQBSQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCN1C(=O)COc2nc(c3ccc(cc3)[C@@]4(N)C[C@@](C)(O)C4)c(cc12)c5ccccc5
CACTVS 3.385CCCN1C(=O)COc2nc(c3ccc(cc3)[C]4(N)C[C](C)(O)C4)c(cc12)c5ccccc5
OpenEye OEToolkits 2.0.7CCCN1c2cc(c(nc2OCC1=O)c3ccc(cc3)C4(CC(C4)(C)O)N)c5ccccc5
FormulaC27 H29 N3 O3
Name6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8q61 Chain A Residue 501 [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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PDB8q61 Identification and development of a subtype-selective allosteric AKT inhibitor suitable for clinical development.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		W80 T82 L212 T213 Y265 V271 Y273 D275 D293
Binding residue
(residue number reindexed from 1)		W76 T78 L172 T173 Y225 V231 Y233 D235 D253
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
GO:0140677 molecular function activator activity
Biological Process
GO:0005978 glycogen biosynthetic process
GO:0006006 glucose metabolic process
GO:0006338 chromatin remodeling
GO:0006417 regulation of translation
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0007165 signal transduction
GO:0008286 insulin receptor signaling pathway
GO:0010748 negative regulation of long-chain fatty acid import across plasma membrane
GO:0010907 positive regulation of glucose metabolic process
GO:0016310 phosphorylation
GO:0030334 regulation of cell migration
GO:0030335 positive regulation of cell migration
GO:0032000 positive regulation of fatty acid beta-oxidation
GO:0032287 peripheral nervous system myelin maintenance
GO:0032869 cellular response to insulin stimulus
GO:0035556 intracellular signal transduction
GO:0036211 protein modification process
GO:0045444 fat cell differentiation
GO:0045725 positive regulation of glycogen biosynthetic process
GO:0046326 positive regulation of D-glucose import
GO:0050821 protein stabilization
GO:0051726 regulation of cell cycle
GO:0060644 mammary gland epithelial cell differentiation
GO:0071486 cellular response to high light intensity
GO:0072659 protein localization to plasma membrane
GO:0090314 positive regulation of protein targeting to membrane
GO:0097473 retinal rod cell apoptotic process
GO:1903676 positive regulation of cap-dependent translational initiation
GO:2000147 positive regulation of cell motility
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005768 endosome
GO:0005769 early endosome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005938 cell cortex
GO:0032587 ruffle membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8q61, PDBe:8q61, PDBj:8q61
PDBsum8q61
PubMed36127435
UniProtP31751|AKT2_HUMAN RAC-beta serine/threonine-protein kinase (Gene Name=AKT2)

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