Structure of PDB 3oy1 Chain A Binding Site BS01

Receptor Information
>3oy1 Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGIVCAAYDAVLDRNVAIKKLSRP
FQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMEL
MDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVK
SDCTLKILDFGLVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKIL
FPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKL
FPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVW
YDPAEVEAPPEREHTIEEWKELIYKEVMN
Ligand information
Ligand ID589
InChIInChI=1S/C28H31N5O2/c34-28-32(25-11-10-20-6-4-5-7-21(20)18-25)27(31-33(28)24-13-16-35-17-14-24)22-12-15-29-26(19-22)30-23-8-2-1-3-9-23/h4-7,10-12,15,18-19,23-24H,1-3,8-9,13-14,16-17H2,(H,29,30)
InChIKeyYZJYYYWPZRYBLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1N(N=C(N1c2ccc3ccccc3c2)c4ccnc(NC5CCCCC5)c4)C6CCOCC6
ACDLabs 12.01O=C5N(N=C(c2ccnc(NC1CCCCC1)c2)N5c4cc3ccccc3cc4)C6CCOCC6
OpenEye OEToolkits 1.7.0c1ccc2cc(ccc2c1)N3C(=NN(C3=O)C4CCOCC4)c5ccnc(c5)NC6CCCCC6
FormulaC28 H31 N5 O2
Name5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBLCHEMBL1644639
DrugBank
ZINCZINC000066252527
PDB chain3oy1 Chain A Residue 1 [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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PDB3oy1 Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I70 V78 A91 K93 I124 L144 M146 M149 Q155 S193 L206
Binding residue
(residue number reindexed from 1)		I25 V30 A43 K45 I76 L96 M98 M101 Q107 S145 L158
Annotation score1
Binding affinityMOAD: ic50=0.016uM
PDBbind-CN: -logKd/Ki=7.80,IC50=16nM
BindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D141 K143 N146 D159 T164
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:3oy1, PDBe:3oy1, PDBj:3oy1
PDBsum3oy1
PubMed21112785
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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