Structure of PDB 3fyk Chain X Binding Site BS01

Receptor Information
>3fyk 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 IDB98
InChIInChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyTXYKBKYDFZQOCB-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)c3c(s2)C(=O)N[C@@H](CN3)CN
ACDLabs 10.04O=C2NC(CNc1c3cc(OC)ccc3sc12)CN
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)c3c(s2)C(=O)NC(CN3)CN
CACTVS 3.341COc1ccc2sc3C(=O)N[CH](CN)CNc3c2c1
CACTVS 3.341COc1ccc2sc3C(=O)N[C@H](CN)CNc3c2c1
FormulaC13 H15 N3 O2 S
Name(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
ChEMBLCHEMBL555205
DrugBankDB07431
ZINCZINC000039258537
PDB chain3fyk 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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PDB3fyk Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		G71 G73 A91 K93 M138 L141 T206 D207
Binding residue
(residue number reindexed from 1)		G27 G29 A47 K49 M94 L97 T162 D163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,IC50=0.04uM
BindingDB: IC50=5nM
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:3fyk, PDBe:3fyk, PDBj:3fyk
PDBsum3fyk
PubMed19616942
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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