Structure of PDB 3r1n Chain A Binding Site BS01

Receptor Information
>3r1n 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]
EPKKYAVTDDYQLSKQVLGLGVNGKVLECFHRRTGQKCALKLLYDSPKAR
QEVDHHWQASGGPHIVCILDVYENMHHGKRCLLIIMECMEGGELFSRIQE
RGAFTEREAAEIMRDIGTAIQFLHSHNIAHRDVKPENLLYTSKEKDAVLK
LTDFGFAKETTPEKYDKSCDMWSLGVIMYILLCGFPPFYGFPNPEWSEVS
EDAKQLIRLLLKTDPTERLTITQFMNHPWINQSMVVPQTPLHTARVLQED
KDHWDEVKEEMTSALATMRVDYDQ
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 chain3r1n 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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PDB3r1n Structure-based lead identification of ATP-competitive MK2 inhibitors.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		L50 G51 L52 G53 V58 A71 K73 C120 M121 E122 G124 E170 L173 T186 D187
Binding residue
(residue number reindexed from 1)		L18 G19 L20 G21 V26 A39 K41 C88 M89 E90 G92 E136 L139 T152 D153
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 N171 D187
Catalytic site (residue number reindexed from 1) D132 K134 N137 D153
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:3r1n, PDBe:3r1n, PDBj:3r1n
PDBsum3r1n
PubMed21565500
UniProtQ16644|MAPK3_HUMAN MAP kinase-activated protein kinase 3 (Gene Name=MAPKAPK3)

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