Structure of PDB 8aoe Chain A Binding Site BS01

Receptor Information
>8aoe Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEMVRGQVFDVGPRYTNLSYIGGMVCSAYDNVNKVRVAIKKISTYCQRTL
REIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQ
HLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFG
LARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILA
EMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPH
KNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDP
SDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQP
Ligand information
Ligand IDN6U
InChIInChI=1S/C9H11N3O2S/c1-2-15(13,14)12-8-4-6-11-9-7(8)3-5-10-9/h3-6H,2H2,1H3,(H2,10,11,12)
InChIKeyKBQTUGASKMRCFK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)Nc1ccnc2[nH]ccc12
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccnc2c1cc[nH]2
FormulaC9 H11 N3 O2 S
Name~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8aoe Chain A Residue 404 [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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PDB8aoe X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
Resolution1.687 Å
Binding residue
(original residue number in PDB)		A52 L156 C166
Binding residue
(residue number reindexed from 1)		A38 L137 C147
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0001784 phosphotyrosine residue binding
GO:0003677 DNA binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004707 MAP kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008353 RNA polymerase II CTD heptapeptide repeat kinase activity
GO:0016301 kinase activity
GO:0019902 phosphatase binding
GO:0042802 identical protein binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0006357 regulation of transcription by RNA polymerase II
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0006935 chemotaxis
GO:0006974 DNA damage response
GO:0007165 signal transduction
GO:0007166 cell surface receptor signaling pathway
GO:0007268 chemical synaptic transmission
GO:0007507 heart development
GO:0007611 learning or memory
GO:0008286 insulin receptor signaling pathway
GO:0009887 animal organ morphogenesis
GO:0010759 positive regulation of macrophage chemotaxis
GO:0010800 positive regulation of peptidyl-threonine phosphorylation
GO:0014032 neural crest cell development
GO:0014044 Schwann cell development
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0018107 peptidyl-threonine phosphorylation
GO:0019858 cytosine metabolic process
GO:0030278 regulation of ossification
GO:0030521 androgen receptor signaling pathway
GO:0030641 regulation of cellular pH
GO:0030878 thyroid gland development
GO:0031647 regulation of protein stability
GO:0031663 lipopolysaccharide-mediated signaling pathway
GO:0032206 positive regulation of telomere maintenance
GO:0032496 response to lipopolysaccharide
GO:0032872 regulation of stress-activated MAPK cascade
GO:0033554 cellular response to stress
GO:0033598 mammary gland epithelial cell proliferation
GO:0034198 cellular response to amino acid starvation
GO:0035094 response to nicotine
GO:0035556 intracellular signal transduction
GO:0038127 ERBB signaling pathway
GO:0038133 ERBB2-ERBB3 signaling pathway
GO:0042473 outer ear morphogenesis
GO:0042552 myelination
GO:0043330 response to exogenous dsRNA
GO:0043401 steroid hormone receptor signaling pathway
GO:0045542 positive regulation of cholesterol biosynthetic process
GO:0045596 negative regulation of cell differentiation
GO:0048009 insulin-like growth factor receptor signaling pathway
GO:0048538 thymus development
GO:0050847 progesterone receptor signaling pathway
GO:0050852 T cell receptor signaling pathway
GO:0050853 B cell receptor signaling pathway
GO:0051403 stress-activated MAPK cascade
GO:0051493 regulation of cytoskeleton organization
GO:0060020 Bergmann glial cell differentiation
GO:0060291 long-term synaptic potentiation
GO:0060324 face development
GO:0060425 lung morphogenesis
GO:0060440 trachea formation
GO:0060716 labyrinthine layer blood vessel development
GO:0061308 cardiac neural crest cell development involved in heart development
GO:0070371 ERK1 and ERK2 cascade
GO:0070849 response to epidermal growth factor
GO:0071356 cellular response to tumor necrosis factor
GO:0072584 caveolin-mediated endocytosis
GO:0090170 regulation of Golgi inheritance
GO:0120041 positive regulation of macrophage proliferation
GO:2000641 regulation of early endosome to late endosome transport
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005769 early endosome
GO:0005770 late endosome
GO:0005788 endoplasmic reticulum lumen
GO:0005794 Golgi apparatus
GO:0005813 centrosome
GO:0005819 spindle
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
GO:0005901 caveola
GO:0005925 focal adhesion
GO:0016020 membrane
GO:0031143 pseudopodium
GO:0035578 azurophil granule lumen
GO:0045202 synapse
GO:0070161 anchoring junction
GO:0072686 mitotic spindle
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8aoe, PDBe:8aoe, PDBj:8aoe
PDBsum8aoe
PubMed36101934
UniProtP28482|MK01_HUMAN Mitogen-activated protein kinase 1 (Gene Name=MAPK1)

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