Structure of PDB 6t8x Chain B Binding Site BS01

Receptor Information
>6t8x Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKM
LQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGG
ELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLY
TSKRPNAILKLTDFGFAKETTSTPYYVAPEVLGPEKYDKSCDMWSLGVIM
YILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIR
NLLKTEPTQRMTITEFMNHPWIMQST
Ligand information
Ligand IDB97
InChIInChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyCMWRPDHVGMHLSZ-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
ACDLabs 10.04O=C3NC(CNc2c4c1ccc(nc1ccc4sc23)c5ccc(nc5)C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)N[C@@H](CN5)C
CACTVS 3.341C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
OpenEye OEToolkits 1.5.0Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)NC(CN5)C
FormulaC21 H18 N4 O S
Name(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
ChEMBLCHEMBL1231206
DrugBankDB07430
ZINCZINC000039258365
PDB chain6t8x Chain B Residue 401 [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)		L70 L72 V78 K93 M138 C140 L141 D142 L193 T206 D207
Binding residue
(residue number reindexed from 1)		L26 L28 V34 K49 M94 C96 L97 D98 L149 T162 D163
Annotation score1
Binding affinityBindingDB: IC50=201nM,Ki=5.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 N191 D207 T226
Catalytic site (residue number reindexed from 1) D142 K144 N147 D163 T173
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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