Structure of PDB 3a2c Chain K Binding Site BS01

Receptor Information
>3a2c Chain K (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQD
CPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELF
SRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSK
RPNAILKLTDFGFAKETTSVAPEVLYDKSCDMWSLGVIMYILLCGYPPFY
SPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMN
HPWIMQSTKVPQTPLHTSRVLKE
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 K Residue 1 [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)		V78 Q80 A91 E139 C140 L141 E190 N191 D207
Binding residue
(residue number reindexed from 1)		V31 Q33 A44 E92 C93 L94 E143 N144 D160
Annotation score1
Binding affinityBindingDB: IC50=130nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207 S216
Catalytic site (residue number reindexed from 1) D139 K141 E143 N144 D160 S169
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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