Structure of PDB 3m2w Chain A Binding Site BS01

Receptor Information
>3m2w Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQ
DCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGEL
FSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTS
KRPNAILKLTDFGFAKETTGEKYDKSCDMWSLGVIMYILLCGYPPFYSPG
MKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPW
IMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSALATMR
Ligand information
Ligand IDL8I
InChIInChI=1S/C23H21FN4O/c1-28-11-23(12-28)10-26-22(29)19-15-7-6-13-9-25-18(14-4-2-3-5-17(14)24)8-16(13)20(15)27-21(19)23/h2-5,8-9,27H,6-7,10-12H2,1H3,(H,26,29)
InChIKeyXZZOJFOFCDHYRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1CC2(C1)CNC(=O)c3c2[nH]c-4c3CCc5c4cc(nc5)c6ccccc6F
CACTVS 3.370CN1CC2(CNC(=O)c3c4CCc5cnc(cc5c4[nH]c23)c6ccccc6F)C1
ACDLabs 12.01Fc1ccccc1c2ncc6c(c2)c5nc3c(C(=O)NCC34CN(C)C4)c5CC6
FormulaC23 H21 F N4 O
Name2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one
ChEMBLCHEMBL1233942
DrugBank
ZINCZINC000058638744
PDB chain3m2w 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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PDB3m2w In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		L70 L72 A91 K93 M138 C140 L141 D142 L193 D207
Binding residue
(residue number reindexed from 1)		L24 L26 A45 K47 M92 C94 L95 D96 L147 D161
Annotation score1
Binding affinityMOAD: ic50<0.003uM
PDBbind-CN: -logKd/Ki=8.52,IC50<3nM
BindingDB: IC50=<3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 N191 D207
Catalytic site (residue number reindexed from 1) D140 K142 N145 D161
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
View graph for
Biological Process
External links
PDB RCSB:3m2w, PDBe:3m2w, PDBj:3m2w
PDBsum3m2w
PubMed20591669
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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