Structure of PDB 4hyu Chain A Binding Site BS02

Receptor Information
>4hyu 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 ID1BK
InChIInChI=1S/C21H27N5O4S/c1-31(28,29)13-3-12-30-19-5-2-4-18-17(19)14-23-26(18)20-10-11-22-21(25-20)24-15-6-8-16(27)9-7-15/h2,4-5,10-11,14-16,27H,3,6-9,12-13H2,1H3,(H,22,24,25)/t15-,16-
InChIKeyQTUUSRHXDAHSAU-WKILWMFISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(C)CCCOc1cccc2c1cnn2c3nc(ncc3)NC4CCC(O)CC4
OpenEye OEToolkits 1.7.6CS(=O)(=O)CCCOc1cccc2c1cnn2c3ccnc(n3)NC4CCC(CC4)O
CACTVS 3.370C[S](=O)(=O)CCCOc1cccc2n(ncc12)c3ccnc(N[CH]4CC[CH](O)CC4)n3
CACTVS 3.370C[S](=O)(=O)CCCOc1cccc2n(ncc12)c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3
FormulaC21 H27 N5 O4 S
Nametrans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
ChEMBLCHEMBL2390974
DrugBank
ZINC
PDB chain4hyu 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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PDB4hyu Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead.
Resolution2.152 Å
Binding residue
(original residue number in PDB)		I32 S34 G35 Q37 G38 V40 A53 K55 E109 M111 L168
Binding residue
(residue number reindexed from 1)		I25 S27 G28 Q30 G31 V33 A46 K48 E102 M104 L161
Annotation score1
Binding affinityMOAD: ic50=6.2nM
PDBbind-CN: -logKd/Ki=8.21,IC50=6.2nM
BindingDB: IC50=6.2nM
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:4hyu, PDBe:4hyu, PDBj:4hyu
PDBsum4hyu
PubMed23352510
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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