Structure of PDB 4hys Chain A Binding Site BS02

Receptor Information
>4hys Chain A (length=321) 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
KLFPDVLFPKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEA
EAPPREHTIEEWKELIYKEVM
Ligand information
Ligand ID1BJ
InChIInChI=1S/C17H19N5O/c23-14-7-5-13(6-8-14)20-17-18-10-9-16(21-17)22-15-4-2-1-3-12(15)11-19-22/h1-4,9-11,13-14,23H,5-8H2,(H,18,20,21)/t13-,14-
InChIKeyDPTBYUQHDCZBPL-HDJSIYSDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[C@@H]1CC[C@H](CC1)Nc2nccc(n2)n3ncc4ccccc34
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cnn2c3ccnc(n3)NC4CCC(CC4)O
ACDLabs 12.01OC4CCC(Nc1nccc(n1)n3ncc2ccccc23)CC4
CACTVS 3.370O[CH]1CC[CH](CC1)Nc2nccc(n2)n3ncc4ccccc34
FormulaC17 H19 N5 O
Nametrans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol
ChEMBLCHEMBL2425645
DrugBank
ZINC
PDB chain4hys 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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PDB4hys Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead.
Resolution2.415 Å
Binding residue
(original residue number in PDB)		V40 A53 E109 L110 M111 L168
Binding residue
(residue number reindexed from 1)		V33 A46 E102 L103 M104 L161
Annotation score1
Binding affinityMOAD: ic50=0.055uM
PDBbind-CN: -logKd/Ki=7.26,IC50=0.055uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4hys, PDBe:4hys, PDBj:4hys
PDBsum4hys
PubMed23352510
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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