Structure of PDB 3r2b Chain B Binding Site BS01

Receptor Information
>3r2b Chain B (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQ
DCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGEL
FSRIQDAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPN
AILKLTDFGFAKETTPYYVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYS
GMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHP
WIMQSTKVPQTPLHTSRVLKED
Ligand information
Ligand ID05B
InChIInChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
InChIKeyQSDGMDKMSSYMKU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C3c1cc(nc1C2(CCNCC2)CN3)c4nc(ncc4)c5ccc6OCOc6c5
CACTVS 3.370O=C1NCC2(CCNCC2)c3[nH]c(cc13)c4ccnc(n4)c5ccc6OCOc6c5
OpenEye OEToolkits 1.7.0c1cc2c(cc1c3nccc(n3)c4cc5c([nH]4)C6(CCNCC6)CNC5=O)OCO2
FormulaC22 H21 N5 O3
Name2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
ChEMBLCHEMBL1738702
DrugBank
ZINCZINC000066156777
PDB chain3r2b Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r2b Structure-based lead identification of ATP-competitive MK2 inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L72 V78 A91 K93 L141 D142 N191 L193 T206 D207
Binding residue
(residue number reindexed from 1)		L26 V32 A45 K47 L95 D96 N141 L143 T156 D157
Annotation score1
Binding affinityBindingDB: EC50=620nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207
Catalytic site (residue number reindexed from 1) D136 K138 E140 N141 D157
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:3r2b, PDBe:3r2b, PDBj:3r2b
PDBsum3r2b
PubMed21565500
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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