Structure of PDB 4l7f Chain A Binding Site BS01

Receptor Information
>4l7f Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLDNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAI
KKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDV
YIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKP
SNIVVKSDCTLKILDFGLVVTRYYRAPEVILGMGYKENVDLWSVGCIMGE
MVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYA
GYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQ
HPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDWRKGI
ITIT
Ligand information
Ligand ID1V5
InChIInChI=1S/C26H26FN5O2/c27-18-4-2-17(3-5-18)26(11-12-26)31-25(34)16-1-10-21-22(15-16)32-14-13-28-24(32)23(30-21)29-19-6-8-20(33)9-7-19/h1-5,10,13-15,19-20,33H,6-9,11-12H2,(H,29,30)(H,31,34)/t19-,20-
InChIKeyMFJOWCFANZXQBU-MXVIHJGJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C2(CC2)NC(=O)c3ccc4c(c3)n5ccnc5c(n4)NC6CCC(CC6)O)F
ACDLabs 12.01Fc1ccc(cc1)C6(NC(=O)c3ccc2nc(c4nccn4c2c3)NC5CCC(O)CC5)CC6
CACTVS 3.370O[C@@H]1CC[C@H](CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)c6ccc(F)cc6
CACTVS 3.370O[CH]1CC[CH](CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)c6ccc(F)cc6
FormulaC26 H26 F N5 O2
NameN-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
ChEMBLCHEMBL2420555
DrugBank
ZINC
PDB chain4l7f 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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PDB4l7f Hit-to-lead optimization and kinase selectivity of imidazo[1,2-a]quinoxalin-4-amine derived JNK1 inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I32 Q37 G38 V40 A53 K55 L57 M111 A113 N114 Q117 V158 L168
Binding residue
(residue number reindexed from 1)		I28 Q33 G34 V36 A49 K51 L53 M107 A109 N110 Q113 V154 L164
Annotation score1
Binding affinityMOAD: ic50=160nM
PDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D147 K149 N152 D165 T171
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:4l7f, PDBe:4l7f, PDBj:4l7f
PDBsum4l7f
PubMed23916259
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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