Structure of PDB 3fpm Chain A Binding Site BS01

Receptor Information
>3fpm Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALK
MLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDG
GELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLL
YTSKRPNAILKLTDFGFAKETTSTPYYVAPEVLGPEKYDKSCDMWSLGVI
MYILLCGYPPFGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQ
RMTITEFMNHPWIMQSTKVPQTPLHTSRVLKED
Ligand information
Ligand ID793
InChIInChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1
InChIKeyMCBPNFWHHNJTGN-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H](NC1=C(Nc2ccncc2)C(=O)C1=O)c3ccccc3
CACTVS 3.341C[CH](NC1=C(Nc2ccncc2)C(=O)C1=O)c3ccccc3
ACDLabs 10.04O=C3C(=O)C(Nc1ccncc1)=C3NC(c2ccccc2)C
OpenEye OEToolkits 1.5.0CC(c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccncc3
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccncc3
FormulaC17 H15 N3 O2
Name3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
ChEMBLCHEMBL466496
DrugBankDB07234
ZINCZINC000100035297
PDB chain3fpm Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3fpm Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L72 N75 V78 A91 K93 M138 E139 L141 E190 D207
Binding residue
(residue number reindexed from 1)		L29 N32 V35 A48 K50 M95 E96 L98 E147 D164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.05,IC50=8.9uM
BindingDB: IC50=8900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207 S216 T226
Catalytic site (residue number reindexed from 1) D143 K145 E147 N148 D164 S173 T174
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3fpm, PDBe:3fpm, PDBj:3fpm
PDBsum3fpm
PubMed19364658
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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