Structure of PDB 4w4w Chain A Binding Site BS01

Receptor Information
>4w4w Chain A (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLARTASFMMTPYVVTRYYRAPEVILGMGYKENVDI
WSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRN
YVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAK
RISVDDALQHPYINVWYDPAEVEAPPPQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand ID3HJ
InChIInChI=1S/C23H20N6O2/c1-16-12-19(10-11-24-16)26-22(30)17-6-5-9-21(13-17)29-15-20(14-25-29)28-23(31)27-18-7-3-2-4-8-18/h2-15H,1H3,(H,24,26,30)(H2,27,28,31)
InChIKeyUVLFZOYBIPADQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4
CACTVS 3.385Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)ccn1
ACDLabs 12.01O=C(Nc1ccnc(c1)C)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4
FormulaC23 H20 N6 O2
NameN-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide
ChEMBL
DrugBank
ZINCZINC000215992430
PDB chain4w4w Chain A Residue 501 [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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PDB4w4w Structural Basis and Biological Consequences for JNK2/3 Isoform Selective Aminopyrazoles.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I70 A91 K93 I124 L144 M146 L148 M149 D150 A151 L206
Binding residue
(residue number reindexed from 1)		I26 A47 K49 I80 L100 M102 L104 M105 D106 A107 L162
Annotation score1
Binding affinityMOAD: ic50=6630nM
PDBbind-CN: -logKd/Ki=7.46,IC50=34.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D145 K147 N150 D163 T180
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:4w4w, PDBe:4w4w, PDBj:4w4w
PDBsum4w4w
PubMed25623238
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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