Structure of PDB 2o2u Chain A Binding Site BS01

Receptor Information
>2o2u Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGGIVCAAYDAVLDRNVAIKKLSR
PFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVME
LMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVV
KSDCTLKILDFGLAVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHK
ILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFP
KLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYIN
VWYHTIEEWKELIYKEVMN
Ligand information
Ligand ID738
InChIInChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
InChIKeyYVYPYORTKAIUGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F
ACDLabs 10.04Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3
CACTVS 3.341Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N
FormulaC16 H13 F N2 O S
NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
ChEMBLCHEMBL234838
DrugBankDB07217
ZINCZINC000000244028
PDB chain2o2u Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o2u N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		A91 M146 M149 V196 L206
Binding residue
(residue number reindexed from 1)		A44 M99 M102 V149 L159
Annotation score1
Binding affinityMOAD: ic50=0.4uM
PDBbind-CN: -logKd/Ki=6.40,Ki=0.4uM
BindingDB: IC50=398.11nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160 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:2o2u, PDBe:2o2u, PDBj:2o2u
PDBsum2o2u
PubMed17194588
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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