Structure of PDB 4e73 Chain A Binding Site BS02

Receptor Information
>4e73 Chain A (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARYYRAPEVILGMGYKENVDIWSVGCIMGEMIKGG
VLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFE
KLFPDVLFPKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEA
EREHTIEEWKELIYKEVM
Ligand information
Ligand ID0NR
InChIInChI=1S/C34H34N4O4/c1-42-33(41)29-27(30(39)26-8-5-13-36-31(26)38(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(40)37-28-23-14-21-15-24(28)19-34(35,17-21)18-23/h2-13,21,23-24,28H,14-19,35H2,1H3,(H,37,40)/t21-,23-,24+,28-,34-
InChIKeyOVPCOPWFTZDTCI-CJYKQNLHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC3C2CC1CC3CC(N)(C1)C2)c4ccc(cc4)CC=6C(=O)c5c(nccc5)N(C=6C(=O)OC)c7ccccc7
OpenEye OEToolkits 1.7.6COC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc4)C(=O)NC5C6CC7CC5CC(C7)(C6)N
OpenEye OEToolkits 1.7.6COC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)N
CACTVS 3.370COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7
CACTVS 3.370COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[CH]4CC5C[CH]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7
FormulaC34 H34 N4 O4
Namemethyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate
ChEMBLCHEMBL2152392
DrugBank
ZINCZINC000101544199
PDB chain4e73 Chain A Residue 401 [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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PDB4e73 Identification of an Adamantyl Azaquinolone JNK Selective Inhibitor.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		I32 G33 V40 A53 M108 E109 M111 D112 A113 V158 L168
Binding residue
(residue number reindexed from 1)		I25 G26 V33 A46 M101 E102 M104 D105 A106 V151 L161
Annotation score1
Binding affinityMOAD: ic50=0.049uM
BindingDB: IC50=49nM,EC50=21900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162
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:4e73, PDBe:4e73, PDBj:4e73
PDBsum4e73
PubMed24900545
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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