Structure of PDB 4izy Chain A Binding Site BS02

Receptor Information
>4izy Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLTRYYRAPEVILGMGYKENVDIWSVGCIMGEMIKGG
VLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFE
KLFPDVLFPLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSE
AEAPPREHTIEEWKELIYKEVM
Ligand information
Ligand ID1J2
InChIInChI=1S/C24H31N5O3S/c1-33(31,32)19-10-14-28(15-11-19)21-3-2-4-22-20(21)12-16-29(22)23-9-13-25-24(27-23)26-17-5-7-18(30)8-6-17/h2-4,9,12-13,16-19,30H,5-8,10-11,14-15H2,1H3,(H,25,26,27)/t17-,18-
InChIKeyVUQJMYORHRVTLM-IYARVYRRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(C5CCN(c4c3ccn(c1nc(ncc1)NC2CCC(O)CC2)c3ccc4)CC5)C
CACTVS 3.370C[S](=O)(=O)[CH]1CCN(CC1)c2cccc3n(ccc23)c4ccnc(N[CH]5CC[CH](O)CC5)n4
CACTVS 3.370C[S](=O)(=O)[C@H]1CCN(CC1)c2cccc3n(ccc23)c4ccnc(N[C@@H]5CC[C@@H](O)CC5)n4
OpenEye OEToolkits 1.7.6CS(=O)(=O)C1CCN(CC1)c2cccc3c2ccn3c4ccnc(n4)NC5CCC(CC5)O
FormulaC24 H31 N5 O3 S
Nametrans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
ChEMBLCHEMBL2392833
DrugBank
ZINCZINC000100628674
PDB chain4izy Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4izy Development of indole/indazole-aminopyrimidines as inhibitors of c-Jun N-terminal kinase (JNK): optimization for JNK potency and physicochemical properties.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I32 S34 G35 Q37 G38 V40 A53 K55 M111 L168
Binding residue
(residue number reindexed from 1)		I25 S27 G28 Q30 G31 V33 A46 K48 M104 L161
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3.1nM,Kd=0.140000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T166
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:4izy, PDBe:4izy, PDBj:4izy
PDBsum4izy
PubMed23664880
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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