Structure of PDB 8x5m Chain A Binding Site BS01

Receptor Information
>8x5m Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNNFYSVEIGDSTFTVLKRYQNLKPIGGIVCAAYDAILERNVAIKKLSRP
FQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMEL
MDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVK
SDCTLKILDFGLARVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMIKGG
VLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFE
KLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYIN
VWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDL
Ligand information
Ligand IDY4O
InChIInChI=1S/C29H31N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-5,7-9,11-15,17-19H,6,10,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)
InChIKeyJCQSXSKNIVAALC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)c(C)c2
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)CCCN(C)C
FormulaC29 H31 N7 O2
Name3-[4-(dimethylamino)butanoylamino]-~{N}-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8x5m Chain A Residue 401 [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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PDB8x5m The Crystal Structure of JNK1 from Biortus.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I32 V40 A53 M111 N114 C116 Q117 L168
Binding residue
(residue number reindexed from 1)		I26 V30 A43 M101 N104 C106 Q107 L158
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:0004707 MAP kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8x5m, PDBe:8x5m, PDBj:8x5m
PDBsum8x5m
PubMed
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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