Structure of PDB 3tti Chain A Binding Site BS01

Receptor Information
>3tti Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVG
CIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVEN
RPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISV
DDALQHPYINVWYDPAEVEAPPPREHTIEEWKELIYKEVMN
Ligand information
Ligand IDKBI
InChIInChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1
InChIKeyIBGLGMOPHJQDJB-IHRRRGAJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]5CCOC5)c3n2
ACDLabs 12.01Fc1cc(F)cc(F)c1Nc3nc2cnc(nc2n3C4CCOC4)NC5CCC(O)CC5
OpenEye OEToolkits 1.7.2c1c(cc(c(c1F)Nc2nc3cnc(nc3n2C4CCOC4)NC5CCC(CC5)O)F)F
OpenEye OEToolkits 1.7.2c1c(cc(c(c1F)Nc2nc3cnc(nc3n2[C@H]4CCOC4)NC5CCC(CC5)O)F)F
CACTVS 3.370O[CH]1CC[CH](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([CH]5CCOC5)c3n2
FormulaC21 H23 F3 N6 O2
Nametrans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol
ChEMBLCHEMBL1950289
DrugBankDB11798
ZINCZINC000102930548
PDB chain3tti 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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PDB3tti Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I70 V78 A91 K93 I124 M146 M149 A151 Q155 L206
Binding residue
(residue number reindexed from 1)		I25 V33 A46 K48 I79 M101 M104 A106 Q110 L161
Annotation score1
Binding affinityMOAD: ic50=0.006uM
PDBbind-CN: -logKd/Ki=8.22,IC50=6nM
BindingDB: IC50=6.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T176
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:3tti, PDBe:3tti, PDBj:3tti
PDBsum3tti
PubMed22244937
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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