Structure of PDB 3r30 Chain A Binding Site BS01

Receptor Information
>3r30 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHVKSGLQIKKNAIIDDYKVTSQVLGLGIGKVLQIFNKRTQEKFALKMLQ
DCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGEL
FSRIQDTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAI
LKLTDFGFAKETTPEVLDKSCDMWSLGVIMYILLCGYPPFYSGMKTRIRM
GQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKV
PQTPLHTSRVLKED
Ligand information
Ligand IDCD2
InChIInChI=1S/C20H17N5O2/c21-6-8-25-19(20(26)27)11-18(24-25)14-5-7-22-17(10-14)15-9-13-3-1-2-4-16(13)23-12-15/h1-5,7,9-12H,6,8,21H2,(H,26,27)
InChIKeyIDPLDWUOSVSMNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3
ACDLabs 12.01O=C(O)c1cc(nn1CCN)c4ccnc(c2cc3ccccc3nc2)c4
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O
FormulaC20 H17 N5 O2
Name1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid
ChEMBLCHEMBL1738780
DrugBank
ZINCZINC000003962029
PDB chain3r30 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r30 Structure-based lead identification of ATP-competitive MK2 inhibitors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L70 K93 C140 L141 E190 L193 D207
Binding residue
(residue number reindexed from 1)		L25 K47 C94 L95 E138 L141 D155
Annotation score1
Binding affinityBindingDB: EC50=28nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207
Catalytic site (residue number reindexed from 1) D134 K136 E138 N139 D155
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3r30, PDBe:3r30, PDBj:3r30
PDBsum3r30
PubMed21565500
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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