Structure of PDB 3a2c Chain A Binding Site BS02

Receptor Information
>3a2c Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQ
DCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGEL
FSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTS
KRPNAILKLTDFGFAKETTSVAPEVLYDKSCDMWSLGVIMYILLCGYPPF
YSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFM
NHPWIMQSTKVPQTPLHTSRVLKE
Ligand information
Ligand IDPDY
InChIInChI=1S/C20H26N6O/c1-3-27-17-8-6-15(7-9-17)24-20-14(2)19(23-16-5-4-11-21-13-16)25-18-10-12-22-26(18)20/h6-10,12,16,21,24H,3-5,11,13H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyWJOUGMPFYANZMI-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)Nc2c(c(nc3n2ncc3)N[C@H]4CCCNC4)C
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)Nc2c(c(nc3n2ncc3)NC4CCCNC4)C
CACTVS 3.341CCOc1ccc(Nc2n3nccc3nc(N[C@H]4CCCNC4)c2C)cc1
ACDLabs 10.04n3c(NC1CCCNC1)c(c(Nc2ccc(OCC)cc2)n4nccc34)C
CACTVS 3.341CCOc1ccc(Nc2n3nccc3nc(N[CH]4CCCNC4)c2C)cc1
FormulaC20 H26 N6 O
NameN~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;
{5-[((3S)(3-piperidyl))amino]-6-methyl(pyrazolo[1,5-a]pyrimidin-7-yl)}(4-ethoxyphenyl)amine
ChEMBLCHEMBL1235213
DrugBank
ZINCZINC000058633578
PDB chain3a2c Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a2c Structural analysis of an MK2-inhibitor complex: insight into the regulation of the secondary structure of the Gly-rich loop by TEI-I01800
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y260 P261 Y264
Binding residue
(residue number reindexed from 1)		Y197 P198 Y201
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.90,Ki=0.126uM
BindingDB: IC50=130nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207 S216
Catalytic site (residue number reindexed from 1) D140 K142 E144 N145 D161 S170
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:3a2c, PDBe:3a2c, PDBj:3a2c
PDBsum3a2c
PubMed20057052
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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