Structure of PDB 3e7o Chain A Binding Site BS01

Receptor Information
>3e7o Chain A (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFYSVQVADSTFTVLKRYQQLKPIGSGAQGIVCAAFDTVLGINVAVKKLS
RPFQNQTHAKRAYRELVLLKCVNHKNIISLLNVFTPQKTLEEFQDVYLVM
ELMDANLCQVIHMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIV
VKSDCTLKILDFGLARTASTNFMMTPYVVTRYYRAPEVILGMGYKENVDI
WSVGCIMGELVKGSVIFQGTDHIDQWNKVIEQLGTPSAEFMAALQPTVRN
YVENRPAYPGIAFEELFPDWIFPSERDKIKTSQARDLLSKMLVIDPDKRI
SVDEALRHPYITVWYDPAEAEAPPPQIHAIEEWKELIYKEVM
Ligand information
Ligand ID35F
InChIInChI=1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)
InChIKeyLMDMJDCLPIVGQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C(Nc1cccc(c1)c2n[nH]c3ccc(cc23)c4n[nH]cn4)c5occc5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)c2ccco2)c3c4cc(ccc4[nH]n3)c5nc[nH]n5
ACDLabs 10.04O=C(Nc4cc(c3nnc2ccc(c1ncnn1)cc23)ccc4)c5occc5
FormulaC20 H14 N6 O2
NameN-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
ChEMBLCHEMBL1230051
DrugBankDB07020
ZINCZINC000020149009
PDB chain3e7o 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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PDB3e7o The crystal structure of JNK2 reveals conformational flexibility in the MAP kinase insert and indicates its involvement in the regulation of catalytic activity.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		I32 V40 A53 M108 E109 L110 M111 D112 A113 L168
Binding residue
(residue number reindexed from 1)		I24 V32 A45 M100 E101 L102 M103 D104 A105 L160
Annotation score1
Binding affinityMOAD: ic50=120nM
PDBbind-CN: -logKd/Ki=6.92,IC50=120nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D143 K145 N148 D161 T180
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
View graph for
Biological Process
External links
PDB RCSB:3e7o, PDBe:3e7o, PDBj:3e7o
PDBsum3e7o
PubMed18801372
UniProtP45984|MK09_HUMAN Mitogen-activated protein kinase 9 (Gene Name=MAPK9)

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