Structure of PDB 6t8x Chain D Binding Site BS02

Receptor Information
>6t8x Chain D (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALK
MLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDG
GELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLL
YTSKRPNAILKLTDFGFAKETTCYTPYYVAPEVLGPEKYDKSCDMWSLGV
IMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKML
IRNLLKTEPTQRMTITEFMNHPWIMQSTKV
Ligand information
Ligand IDMW8
InChIInChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
InChIKeyPCNCJMARSZPFSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
OpenEye OEToolkits 2.0.7c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br
FormulaC27 H25 Br N4 O2
Name5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6t8x Chain D Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t8x Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
Resolution2.81 Å
Binding residue
(original residue number in PDB)		F147 I150 G259 Y260 P261 Y264 G268
Binding residue
(residue number reindexed from 1)		F104 I107 G208 Y209 P210 Y213 G217
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 N191 D207 T226
Catalytic site (residue number reindexed from 1) D143 K145 N148 D164 T175
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:6t8x, PDBe:6t8x, PDBj:6t8x
PDBsum6t8x
PubMed
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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