Structure of PDB 7yl1 Chain A Binding Site BS01

Receptor Information
>7yl1 Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLARTASFMMTPYVVTRYYRAPEVILGMGYKENVDI
WSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRN
YVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAK
RISVDDALQHPYINVWYDPAEVEAPPPQIKQLDEREHTIEEWKELIYKEV
MN
Ligand information
Ligand IDJ6F
InChIInChI=1S/C12H18N4O2S/c1-3-4-5-6-7-16-8-9(13-12(16)19)15(2)11(18)14-10(8)17/h3-7H2,1-2H3,(H,13,19)(H,14,17,18)
InChIKeyUXIHCIYDMGYKSF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCN1C2=C(NC1=S)N(C(=O)NC2=O)C
CACTVS 3.385CCCCCCN1C(=S)NC2=C1C(=O)NC(=O)N2C
FormulaC12 H18 N4 O2 S
Name7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
ChEMBL
DrugBank
ZINCZINC000100048327
PDB chain7yl1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7yl1 Crystal structure of JNK3 in complex with a fragment molecule
Resolution2.48 Å
Binding residue
(original residue number in PDB)		A91 M146 L148 M149 D150 V196 L206
Binding residue
(residue number reindexed from 1)		A47 M102 L104 M105 D106 V152 L162
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:0004708 MAP kinase 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:0007165 signal transduction
GO:0007254 JNK cascade
GO:0009416 response to light stimulus
GO:0016310 phosphorylation
GO:0033554 cellular response to stress
GO:0038095 Fc-epsilon receptor signaling pathway
GO:0042752 regulation of circadian rhythm
GO:0048511 rhythmic process
GO:0090398 cellular senescence
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7yl1, PDBe:7yl1, PDBj:7yl1
PDBsum7yl1
PubMed
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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