Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T21307 | Target Info | |||
| Target Name | MAPK-activated protein kinase 2 (MAPKAPK2) | ||||
| Synonyms | MK2; MK-2; MAPKactivated protein kinase 2; MAPKAPK-2; MAPKAP-K2; MAPKAP kinase 2; MAP kinaseactivated protein kinase 2; MAP kinase-activated protein kinase 2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MAPKAPK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | PMID17480064C16 | Ligand Info | |||
| Canonical SMILES | C1CNC(=O)C2=C1NC(=C2)C3=CC(=NC=C3)C4=CC5=CC=CC=C5N=C4 | ||||
| InChI | 1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26) | ||||
| InChIKey | OWFLADWRSCINST-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 10389239 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3GOK Binding site mapping of protein ligands | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [1] |
| PDB Sequence |
FHVKSGLQIK
55 KNAIIDDYKV65 TSQVLGLGIN75 GKVLQIFNKR85 TQEKFALKML95 QDCPKARREV 105 ELHWRASQCP115 HIVRIVDVYE125 NLYAGRKCLL135 IVMECLDGGE145 LFSRIQDRGA 157 FTEREASEIM167 KSIGEAIQYL177 HSINIAHRDV187 KPENLLYTSK197 RPNAILKLTD 207 FGFAKETTYV230 APEVLGPEKY240 DKSCDMWSLG250 VIMYILLCGY260 PPFYSNSPGM 275 KTRIRMGQYE285 FPNPEWSEVS295 EEVKMLIRNL305 LKTEPTQRMT315 ITEFMNHPWI 325 MQSTKVPQTP335 LHTSRVLKED345 KERWE
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LEU70
3.393
GLY71
4.719
LEU72
3.294
GLY73
3.294
ILE74
4.872
VAL78
3.757
GLN80
4.976
ALA91
3.578
LYS93
3.043
VAL118
4.496
MET138
3.748
|
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| PDB ID: 2JBO Protein kinase MK2 in complex with an inhibitor (crystal form-1, soaking) | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [2] |
| PDB Sequence |
PQFHVKSGLQ
53 IKKNAIIDDY63 KVTSQVLGLG73 INGKVLQIFN83 KRTQEKFALK93 MLQDCPKARR 103 EVELHWRASQ113 CPHIVRIVDV123 YENLYAGRKC133 LLIVMECLDG143 GELFSRIQDR 153 GDQAFTEREA163 SEIMKSIGEA173 IQYLHSINIA183 HRDVKPENLL193 YTSKRPNAIL 203 KLTDFGFAKE213 TTCYTPYYVA231 PEVLGPEKYD241 KSCDMWSLGV251 IMYILLCGYP 261 PFYSNHGLAI271 SPGMKTRIRM281 GQYEFPNPEW291 SEVSEEVKML301 IRNLLKTEPT 311 QRMTITEFMN321 HPWIMQSTKV331 PQTPLHTSRV341 LKEDKE
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| PDB ID: 2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) | ||||||
| Method | X-ray diffraction | Resolution | 3.31 Å | Mutation | No | [2] |
| PDB Sequence |
FHVKSGLQIK
55 KNAIIDDYKV65 TSQVLGLGIN75 GKVLQIFNKR85 TQEKFALKML95 QDCPKARREV 105 ELHWRASQCP115 HIVRIVDVYE125 NLYAGRKCLL135 IVMECLDGGE145 LFSRIQDRGA 157 FTEREASEIM167 KSIGEAIQYL177 HSINIAHRDV187 KPENLLYTSK197 RPNAILKLTD 207 FGFAKETTAP232 EVLGPEKYDK242 SCDMWSLGVI252 MYILLCGYPP262 FYSNSPGMKT 277 RIRMGQYEFP287 NPEWSEVSEE297 VKMLIRNLLK307 TEPTQRMTIT317 EFMNHPWIMQ 327 STKVPQTPLH337 TSRVLKEDKE347 RWE
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LEU70
2.997
GLY71
4.488
LEU72
2.938
GLY73
3.323
ILE74
4.920
VAL78
3.977
ALA91
3.456
LYS93
3.274
GLU104
4.763
VAL118
4.679
MET138
4.121
|
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| PDB ID: 3R2Y MK2 kinase bound to Compound 1 | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [3] |
| PDB Sequence |
FHVKSGLQIK
55 KNAIIDDYKV65 TSQVLGLGIN75 GKVLQIFNKR85 TQEKFALKML95 QDCPKARREV 105 ELHWRASQCP115 HIVRIVDVYE125 NLYAGRKCLL135 IVMECLDGGE145 LFSRIQDTER 161 EASEIMKSIG171 EAIQYLHSIN181 IAHRDVKPEN191 LLYTSKRPNA201 ILKLTDFGFA 211 KETTDKSCDM246 WSLGVIMYIL256 LCGYPPFYMK276 TRIRMGQYEF286 PNPEWSEVSE 296 EVKMLIRNLL306 KTEPTQRMTI316 TEFMNHPWIM326 QSTKVPQTPL336 HTSRVLKED |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Binding site mapping of protein ligands | ||||
| REF 2 | Structural basis for a high affinity inhibitor bound to protein kinase MK2. J Mol Biol. 2007 Jun 8;369(3):735-45. | ||||
| REF 3 | Structure-based lead identification of ATP-competitive MK2 inhibitors. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3818-22. | ||||
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