Structure of PDB 8pt5 Chain A Binding Site BS02

Receptor Information
>8pt5 Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPF
EHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLME
TDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNT
TCDLKICDFGLARVATEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILA
EMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPH
KNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDP
SDEPIAEAPFKELDDLPKEKLKELIFEETARFQPGY
Ligand information
Ligand IDD5R
InChIInChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m1/s1
InChIKeyKLZBEQAKBDGOQP-OTYXRUKQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC
OpenEye OEToolkits 2.0.7C[C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)C(=O)OC
CACTVS 3.385COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
CACTVS 3.385COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C
FormulaC14 H22 O5
Name~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
ChEMBL
DrugBank
ZINC
PDB chain8pt5 Chain A Residue 402 [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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PDB8pt5 Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L115 H125 N158 C161
Binding residue
(residue number reindexed from 1)		L106 H116 N149 C152
Annotation score1
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:8pt5, PDBe:8pt5, PDBj:8pt5
PDBsum8pt5
PubMed
UniProtP28482|MK01_HUMAN Mitogen-activated protein kinase 1 (Gene Name=MAPK1)

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