Structure of PDB 3wi6 Chain B Binding Site BS01

Receptor Information
>3wi6 Chain B (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKML
QDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGE
LFSRIQDRGAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSK
RPNAILKLTDFGFAKETTSPYYVAPEVLGPEDKSCDMWSLGVIMYILLCG
YPPFYSISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRM
TITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKE
Ligand information
Ligand IDYRZ
InChIInChI=1S/C13H18N6/c1-2-9(8-14-5-1)17-12-10-3-6-15-13(10)19-11(18-12)4-7-16-19/h4,7,9,14-15H,1-3,5-6,8H2,(H,17,18)/t9-/m0/s1
InChIKeyBRLBLOAZCZCBIY-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CNC[CH](C1)Nc2nc3ccnn3c4NCCc24
CACTVS 3.385C1CNC[C@H](C1)Nc2nc3ccnn3c4NCCc24
ACDLabs 12.01n2c(c1c(NCC1)n3nccc23)NC4CCCNC4
OpenEye OEToolkits 1.7.6c1cnn2c1nc(c3c2NCC3)NC4CCCNC4
OpenEye OEToolkits 1.7.6c1cnn2c1nc(c3c2NCC3)N[C@H]4CCCNC4
FormulaC13 H18 N6
NameN-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine
ChEMBL
DrugBank
ZINCZINC000095920931
PDB chain3wi6 Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wi6 Structure of the beta-form of human MK2 in complex with the non-selective kinase inhibitor TEI-L03090
Resolution2.99 Å
Binding residue
(original residue number in PDB)		A91 E139 L141 E190 N191 L193 D207
Binding residue
(residue number reindexed from 1)		A46 E94 L96 E143 N144 L146 D160
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207 S216
Catalytic site (residue number reindexed from 1) D139 K141 E143 N144 D160 S169
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:3wi6, PDBe:3wi6, PDBj:3wi6
PDBsum3wi6
PubMed24316826
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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