Structure of PDB 3npc Chain A Binding Site BS01

Receptor Information
>3npc Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVADSTFTVLKRYQQLKPIGSGAQGIVCAAFDTVLGINVAVKK
LSRPFQNQTHAKRAYRELVLLKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIHMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLARTACTNFMMTPYVVTRYYRAPEVILGMGYAANV
DIWSVGCIMGELVKGCVIFQGTDHIDQWNKVIEQLGTPSAEFMAALQPTV
RNYVENRPKYPGIKFEELFPDWIFPSESERDKIKTSQARDLLSKMLVIDP
DKRISVDEALRHPYITVWYDPAEAEAPPPQIYDAQLEEREHAIEEWKELI
YKEVMDW
Ligand information
Ligand IDB96
InChIInChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
InChIKeyMVCOAUNKQVWQHZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5
ACDLabs 10.04O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4CCOCC4)cc5
CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
FormulaC31 H37 N5 O3
Name1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
ChEMBLCHEMBL103667
DrugBankDB03044
ZINCZINC000024044436
PDB chain3npc Chain A Residue 365 [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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PDB3npc X-ray crystal structure of JNK2 complexed with the p38alpha inhibitor BIRB796: Insights into the rational design of DFG-out binding MAP kinase inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		A53 K55 R69 E73 I86 L106 M108 L110 M111 D169 F170
Binding residue
(residue number reindexed from 1)		A47 K49 R63 E67 I80 L100 M102 L104 M105 D163 F164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.34,Kd=4.6nM
BindingDB: Kd=7.3nM,IC50=6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D145 K147 N150 D163 T182
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
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Biological Process
External links
PDB RCSB:3npc, PDBe:3npc, PDBj:3npc
PDBsum3npc
PubMed20655210
UniProtP45984|MK09_HUMAN Mitogen-activated protein kinase 9 (Gene Name=MAPK9)

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