Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T36581 | Target Info | |||
| Target Name | MAPK-activated protein kinase 3 (MAPKAPK3) | ||||
| Synonyms | MAPKAPK3 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | MAPKAPK3 | ||||
| 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: 3FHR High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3 (MK3)-inhibitor complex | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
EPKKYAVTDD
42 YQLSKQVLGL52 GVNGKVLECF62 HRRTGQKCAL72 KLLYDSPKAR82 QEVDHHWQAS 92 GGPHIVCILD102 VYENMHHGKR112 CLLIIMECME122 GGELFSRIQE132 RDQAFTEREA 143 AEIMRDIGTA153 IQFLHSHNIA163 HRDVKPENLL173 YTSKEKDAVL183 KLTDFGFAKE 193 TEKYDKSCDM225 WSLGVIMYIL235 LCGFPPFGFP266 NPEWSEVSED276 AKQLIRLLLK 286 TDPTERLTIT296 QFMNHPWINQ306 SMVVPQTPLH316 TARVLQEDKD326 HWDEVKEEMT 336 SALATMRVDY346 DQV
|
|||||
|
|
LEU50
3.745
GLY51
4.130
LEU52
3.543
GLY53
3.380
VAL58
3.605
ALA71
3.356
LYS73
2.895
GLU84
4.584
VAL98
4.802
MET118
4.064
GLU119
3.250
|
|||||
| PDB ID: 7NRB Re-refinement of MK3-inhibitor complex | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
EPKKYAVTDD
42 YQLSKQVLGL52 GVNGKVLECF62 HRRTGQKCAL72 KLLYDSPKAR82 QEVDHHWQAS 92 GGPHIVCILD102 VYENMHHGKR112 CLLIIMECME122 GGELFSRIQE132 RDQAFTEREA 143 AEIMRDIGTA153 IQFLHSHNIA163 HRDVKPENLL173 YTSKEKDAVL183 KLTDFGFAKE 193 TEKYDKSCDM225 WSLGVIMYIL235 LCGFPPFGFP266 NPEWSEVSED276 AKQLIRLLLK 286 TDPTERLTIT296 QFMNHPWINQ306 SMVVPQTPLH316 TARVLQEDKD326 HWDEVKEEMT 336 SALATMRVDY346 DQV
|
|||||
|
|
LEU50
3.752
GLY51
4.206
LEU52
3.083
GLY53
3.496
VAL58
3.657
ALA71
3.370
LYS73
2.951
GLU84
4.656
VAL98
4.905
MET118
4.153
GLU119
3.342
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | High-resolution crystal structure of human Mapkap kinase 3 in complex with a high affinity ligand. Protein Sci. 2010 Jan;19(1):168-73. | ||||
| REF 2 | Adaptive Cartesian and torsional restraints for interactive model rebuilding. Acta Crystallogr D Struct Biol. 2021 Apr 1;77(Pt 4):438-446. | ||||
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