Structure of PDB 3ttj Chain A Binding Site BS01

Receptor Information
>3ttj Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSR
PFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVME
LMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVV
KSDCTLKILDFGLASFMMVTRYYRAPEVILGMGYKENVDIWSVGCIMGEM
VRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAG
LTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQH
PYINVWYDPAEVEAPPEHTIEEWKELIYKEVMN
Ligand information
Ligand IDJBI
InChIInChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyIMFVPVKPQOQCBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4F)C5CCCC5
CACTVS 3.370COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C5CCCC5)c3n2)cc1
ACDLabs 12.01Fc1ccccc1Nc3nc2cnc(nc2n3C4CCCC4)Nc5ccc(OC)cc5
FormulaC23 H23 F N6 O
Name9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine
ChEMBLCHEMBL1946325
DrugBank
ZINCZINC000035997549
PDB chain3ttj Chain A Residue 465 [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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PDB3ttj Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V78 A91 K93 I124 M146 M149 A151 N152 Q155 V196 L206
Binding residue
(residue number reindexed from 1)		V31 A44 K46 I77 M99 M102 A104 N105 Q108 V149 L159
Annotation score1
Binding affinityMOAD: ic50=0.21uM
PDBbind-CN: -logKd/Ki=6.68,IC50=0.21uM
BindingDB: IC50=210nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160 T170
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:3ttj, PDBe:3ttj, PDBj:3ttj
PDBsum3ttj
PubMed22226655
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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