Structure of PDB 8elc Chain A Binding Site BS01

Receptor Information
>8elc Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFYSVQVADSTFTVLKRYQQLKPIGSGAQGIVCAAFDTVLGINVAVKKLS
RPFQNQTHAKRAYRELVLLKCVNHKNIISLLNVFTPQKTLEEFQDVYLVM
ELMDANLCQVIHMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIV
VKSDCTLKILDFGLARTACTNFMMTPYVVTRYYRAPEVILGMGYKENVDI
WSVGCIMGELVKGCVIFQGTDHIDQWNKVIEQLGTPSAEFMKKLQPTVRN
YVENRPKYPGIKFEELFPDWIFPSESERDKIKTSQARDLLSKMLVIDPDK
RISVDEALRHPYITVWYDPAEAEAPPPQIYDAQLEEREHAIEEWKELIYK
EVMDW
Ligand information
Ligand IDY56
InChIInChI=1S/C34H36N8O2/c1-40(2)20-8-12-30(43)36-26-15-13-25(14-16-26)33(44)41-22-18-27(23-41)37-34-35-19-17-28(38-34)31-29-11-6-7-21-42(29)39-32(31)24-9-4-3-5-10-24/h3-7,9-11,13-17,19,21,27H,8,12,18,20,22-23H2,1-2H3,(H,36,43)(H,35,37,38)/t27-/m0/s1
InChIKeyHDSKLOGUAXMLMX-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC(C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CC[C@@H](C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6
CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CC[CH](C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6
ACDLabs 12.01CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccccn2nc1c1ccccc1
FormulaC34 H36 N8 O2
Name4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
ChEMBL
DrugBank
ZINC
PDB chain8elc 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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PDB8elc Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
Resolution2.072 Å
Binding residue
(original residue number in PDB)		I32 G35 V40 A53 K55 L106 M108 M111 N114 C116 Q117 L168 Y185
Binding residue
(residue number reindexed from 1)		I24 G27 V32 A45 K47 L98 M100 M103 N106 C108 Q109 L160 Y177
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004705 JUN kinase activity
GO:0004707 MAP kinase activity
GO:0004712 protein serine/threonine/tyrosine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0006468 protein phosphorylation
GO:0007254 JNK cascade
GO:0010628 positive regulation of gene expression
GO:0010744 positive regulation of macrophage derived foam cell differentiation
GO:0016310 phosphorylation
GO:0031398 positive regulation of protein ubiquitination
GO:0032436 positive regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0033554 cellular response to stress
GO:0034614 cellular response to reactive oxygen species
GO:0038095 Fc-epsilon receptor signaling pathway
GO:0042752 regulation of circadian rhythm
GO:0046686 response to cadmium ion
GO:0048511 rhythmic process
GO:0050804 modulation of chemical synaptic transmission
GO:0061833 protein localization to tricellular tight junction
GO:0071803 positive regulation of podosome assembly
GO:0090398 cellular senescence
GO:0090594 inflammatory response to wounding
GO:0097190 apoptotic signaling pathway
GO:1900017 positive regulation of cytokine production involved in inflammatory response
GO:2001235 positive regulation of apoptotic signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016607 nuclear speck
GO:0098685 Schaffer collateral - CA1 synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8elc, PDBe:8elc, PDBj:8elc
PDBsum8elc
PubMed36826833
UniProtP45984|MK09_HUMAN Mitogen-activated protein kinase 9 (Gene Name=MAPK9)

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