Structure of PDB 3ptg Chain A Binding Site BS02

Receptor Information
>3ptg Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLAVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVR
HKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLT
FPKLFPDSLFPAHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINV
WYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNS
Ligand information
Ligand ID932
InChIInChI=1S/C18H17N5O2S/c1-11-9-26-18(16(11)17-19-10-20-22-17)21-14(24)8-23-13-5-3-2-4-12(13)6-7-15(23)25/h2-5,9-10H,6-8H2,1H3,(H,21,24)(H,19,20,22)
InChIKeyHJUDFJRTVGXBRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O
ACDLabs 12.01O=C2N(c1ccccc1CC2)CC(=O)Nc4scc(c4c3ncnn3)C
CACTVS 3.370Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4
FormulaC18 H17 N5 O2 S
NameN-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
ChEMBLCHEMBL1614820
DrugBank
ZINCZINC000064750476
PDB chain3ptg Chain A Residue 1 [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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PDB3ptg Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		I70 V78 A91 E147 L148 M149 A151 N152 V196 L206
Binding residue
(residue number reindexed from 1)		I25 V33 A46 E102 L103 M104 A106 N107 V151 L161
Annotation score1
Binding affinityMOAD: ic50=25nM
PDBbind-CN: -logKd/Ki=7.60,IC50=25nM
BindingDB: IC50=<100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T168
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:3ptg, PDBe:3ptg, PDBj:3ptg
PDBsum3ptg
PubMed21316234
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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