Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: PMID17480064C16 | Ligand Info | |||||
| Structure Description | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3 (MK3)-inhibitor complex | PDB:3FHR | ||||
| 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
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[2-(2-fluorophenyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | Ligand Info | |||||
| Structure Description | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex | PDB:3FXW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
EPKKYAVTDD
42 YQLSKQVLGL52 GVGKVLECFH63 RRTGQKCALK73 LLYDSPKARQ83 EVDHHWQASG 93 GPHIVCILDV103 YENMHHGKRC113 LLIIMECMEG123 GELFSRIQER133 DQAFTEREAA 144 EIMRDIGTAI154 QFLHSHNIAH164 RDVKPENLLY174 TSKEKDAVLK184 LTDFGFAKEE 217 KYDKSCDMWS227 LGVIMYILLC237 GFPPFGFPNP268 EWSEVSEDAK278 QLIRLLLKTD 288 PTERLTITQF298 MNHPWINQSM308 VVPQTPLHTA318 RVLQEDKDHW328 DEVKEEMTSA 338 LATMRVDYDQ348 V
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| Ligand Name: 2'-[2-(1,3-Benzodioxol-5-Yl)pyrimidin-4-Yl]-5',6'-Dihydrospiro[piperidine-4,7'-Pyrrolo[3,2-C]pyridin]-4'(1'h)-One | Ligand Info | |||||
| Structure Description | MK3 kinase bound to Compound 5b | PDB:3R1N | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [3] |
| PDB Sequence |
EPKKYAVTDD
42 YQLSKQVLGL52 GVNGKVLECF62 HRRTGQKCAL72 KLLYDSPKAR82 QEVDHHWQAS 92 GGPHIVCILD102 VYENMHHGKR112 CLLIIMECME122 GGELFSRIQE132 RGAFTEREAA 144 EIMRDIGTAI154 QFLHSHNIAH164 RDVKPENLLY174 TSKEKDAVLK184 LTDFGFAKET 194 TPEKYDKSCD224 MWSLGVIMYI234 LLCGFPPFYG264 FPNPEWSEVS274 EDAKQLIRLL 284 LKTDPTERLT294 ITQFMNHPWI304 NQSMVVPQTP314 LHTARVLQED324 KDHWDEVKEE 334 MTSALATMRV344 DYDQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .05B or .05B2 or .05B3 or :305B;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:53 or .A:56 or .A:58 or .A:71 or .A:73 or .A:84 or .A:98 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:170 or .A:171 or .A:173 or .A:186 or .A:187; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU50
3.378
GLY51
3.515
LEU52
3.291
GLY53
3.425
GLY56
4.770
VAL58
3.569
ALA71
3.322
LYS73
2.931
GLU84
4.662
VAL98
4.557
MET118
3.888
GLU119
3.273
|
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| Ligand Name: N-{4-[(3s)-4'-Oxo-1',4',5',6'-Tetrahydrospiro[piperidine-3,7'-Pyrrolo[3,2-C]pyridin]-2'-Yl]pyridin-2-Yl}-3-(Trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series | PDB:3SHE | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [4] |
| PDB Sequence |
EPKKYAVTDD
42 YQLSKQVLGL52 GVNGKVLECF62 HRRTGQKCAL72 KLLYDSPKAR82 QEVDHHWQAS 92 GGPHIVCILD102 VYENMHHGKR112 CLLIIMECME122 GGELFSRIQE132 AFTEREAAEI 146 MRDIGTAIQF156 LHSHNIAHRD166 VKPENLLYTS176 KEKDAVLKLT186 DFGFAKETEK 218 YDKSCDMWSL228 GVIMYILLCG238 FPPFYGFPNP268 EWSEVSEDAK278 QLIRLLLKTD 288 PTERLTITQF298 MNHPWINQSM308 VVPQTPLHTA318 RVLQEDKDHW328 DEVKEEMTSA 338 LATMRVDYDQ348
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I85 or .I852 or .I853 or :3I85;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:53 or .A:58 or .A:60 or .A:71 or .A:73 or .A:84 or .A:98 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:170 or .A:171 or .A:173 or .A:177 or .A:186 or .A:187; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU50
3.361
GLY51
3.488
LEU52
3.335
GLY53
3.155
VAL58
3.683
GLU60
4.060
ALA71
3.375
LYS73
2.865
GLU84
4.764
VAL98
4.506
MET118
3.971
GLU119
3.305
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| 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 | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex | ||||
| REF 3 | Structure-based lead identification of ATP-competitive MK2 inhibitors. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3818-22. | ||||
| REF 4 | Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series. Bioorg Med Chem Lett. 2012 Jan 1;22(1):613-8 | ||||
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