Structure of PDB 6emh Chain D Binding Site BS01

Receptor Information
>6emh Chain D (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGIVCAAYDAVLDRNVAIKKLSRPFQ
NQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMD
ANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSD
CTLKILDFGLARTATRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKI
LFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPK
LFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINV
WYDPAEVEAPPPQIEHTIEEWKELIYKEVMN
Ligand information
Ligand IDBGE
InChIInChI=1S/C19H21N5O/c1-14-19(22-13-21-14)15-6-7-20-18(12-15)23-16-2-4-17(5-3-16)24-8-10-25-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyKJQAULYFYNEAHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c([nH]cn1)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4
CACTVS 3.385Cc1nc[nH]c1c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2
FormulaC19 H21 N5 O
Name4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain6emh Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6emh Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		I70 M146 M149 A151 Q155 L206
Binding residue
(residue number reindexed from 1)		I25 M96 M99 A101 Q105 L156
Annotation score1
Binding affinityMOAD: ic50=833nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D139 K141 N144 D157 T165
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6emh, PDBe:6emh, PDBj:6emh
PDBsum6emh
PubMed30087925
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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