Structure of PDB 3kc3 Chain L Binding Site BS01

Receptor Information
>3kc3 Chain L (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFPQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFA
LKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECL
DGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPEN
LLYTSKRPNAILKLTDFGFAKETTPYYVAPEVLGPEKYDKSCDMWSLGVI
MYILLCGYPPFYSISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLK
TEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKER
Ligand information
Ligand IDMK2
InChIInChI=1S/C19H14N6O/c20-19-21-6-5-17(24-19)23-13-7-12-10-22-25-18(12)14(9-13)16-8-11-3-1-2-4-15(11)26-16/h1-10H,(H,22,25)(H3,20,21,23,24)
InChIKeyIQDDLNJTLVXFQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cnn5
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N
CACTVS 3.352Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1
FormulaC19 H14 N6 O
NameN~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;
N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
ChEMBLCHEMBL590110
DrugBank
ZINCZINC000044460337
PDB chain3kc3 Chain L Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kc3 2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L70 V78 K93 M138 L141 G144 L193 T206 D207
Binding residue
(residue number reindexed from 1)		L29 V37 K52 M97 L100 G103 L152 T165 D166
Annotation score1
Binding affinityBindingDB: IC50=1300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207
Catalytic site (residue number reindexed from 1) D145 K147 E149 N150 D166
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:3kc3, PDBe:3kc3, PDBj:3kc3
PDBsum3kc3
PubMed19919896
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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