Structure of PDB 3fyj Chain X Binding Site BS01

Receptor Information
>3fyj Chain X (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKM
LQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGG
ELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLY
TSKRPNAILKLTDFGFAKETTSKYDKSCDMWSLGVIMYILLCGYPPFYSG
QYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVP
QTPLHTSRVLKEDKERWEDVKEEMTSALATMR
Ligand information
Ligand IDB97
InChIInChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyCMWRPDHVGMHLSZ-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
ACDLabs 10.04O=C3NC(CNc2c4c1ccc(nc1ccc4sc23)c5ccc(nc5)C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)N[C@@H](CN5)C
CACTVS 3.341C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
OpenEye OEToolkits 1.5.0Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)NC(CN5)C
FormulaC21 H18 N4 O S
Name(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
ChEMBLCHEMBL1231206
DrugBankDB07430
ZINCZINC000039258365
PDB chain3fyj Chain X Residue 372 [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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PDB3fyj Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		L70 G71 V78 C140 L141 D142 N191 T206 D207
Binding residue
(residue number reindexed from 1)		L26 G27 V34 C96 L97 D98 N147 T162 D163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=201nM,Ki=5.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) N191 D207
Catalytic site (residue number reindexed from 1) N147 D163
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3fyj, PDBe:3fyj, PDBj:3fyj
PDBsum3fyj
PubMed19616942
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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