Structure of PDB 3fhr Chain A Binding Site BS01

Receptor Information
>3fhr Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPKKYAVTDDYQLSKQVLGLGVNGKVLECFHRRTGQKCALKLLYDSPKAR
QEVDHHWQASGGPHIVCILDVYENMHHGKRCLLIIMECMEGGELFSRIQE
RDQAFTEREAAEIMRDIGTAIQFLHSHNIAHRDVKPENLLYTSKEKDAVL
KLTDFGFAKETEKYDKSCDMWSLGVIMYILLCGFPPFGFPNPEWSEVSED
AKQLIRLLLKTDPTERLTITQFMNHPWINQSMVVPQTPLHTARVLQEDKD
HWDEVKEEMTSALATMRVDYDQV
Ligand information
Ligand IDP4O
InChIInChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)
InChIKeyOWFLADWRSCINST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O
CACTVS 3.341O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4
ACDLabs 10.04O=C2c1cc(nc1CCN2)c5ccnc(c3cc4ccccc4nc3)c5
FormulaC21 H16 N4 O
Name2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
ChEMBLCHEMBL226403
DrugBankDB08358
ZINCZINC000016052855
PDB chain3fhr 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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PDB3fhr High-resolution crystal structure of human Mapkap kinase 3 in complex with a high affinity ligand
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L50 L52 G53 V58 A71 K73 M121 E122 L173 T186 D187
Binding residue
(residue number reindexed from 1)		L18 L20 G21 V26 A39 K41 M89 E90 L140 T153 D154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.68,IC50=210nM
BindingDB: IC50=210nM
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 N171 D187
Catalytic site (residue number reindexed from 1) D133 K135 N138 D154
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:3fhr, PDBe:3fhr, PDBj:3fhr
PDBsum3fhr
PubMed19937655
UniProtQ16644|MAPK3_HUMAN MAP kinase-activated protein kinase 3 (Gene Name=MAPKAPK3)

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