Structure of PDB 3oxi Chain A Binding Site BS02

Receptor Information
>3oxi 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]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHK
ILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFP
KLFPDSLFPHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYD
PAEVREHTIEEWKELIYKEVMN
Ligand information
Ligand IDSYY
InChIInChI=1S/C12H11NO3S2/c1-16-12(15)11-9(4-6-18-11)13-10(14)7-8-3-2-5-17-8/h2-6H,7H2,1H3,(H,13,14)
InChIKeyCXOCENPNQSXLGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COC(=O)c1c(ccs1)NC(=O)Cc2cccs2
CACTVS 3.370COC(=O)c1sccc1NC(=O)Cc2sccc2
ACDLabs 12.01O=C(Nc1c(scc1)C(=O)OC)Cc2sccc2
FormulaC12 H11 N O3 S2
Namemethyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
ChEMBLCHEMBL1288895
DrugBank
ZINCZINC000000082427
PDB chain3oxi Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oxi Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I70 G71 V78 A91 M146 E147 L148 M149 N152 V196 L206
Binding residue
(residue number reindexed from 1)		I25 G26 V33 A46 M101 E102 L103 M104 N107 V151 L161
Annotation score1
Binding affinityMOAD: ic50=2.2uM
PDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM
BindingDB: IC50=2200nM
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 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
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Biological Process
External links
PDB RCSB:3oxi, PDBe:3oxi, PDBj:3oxi
PDBsum3oxi
PubMed21071223
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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