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 | PF-3644022 | Ligand Info | |||
| Canonical SMILES | CC1CNC2=C(C(=O)N1)SC3=C2C4=C(C=C3)N=C(C=C4)C5=CN=C(C=C5)C | ||||
| InChI | 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 | ||||
| InChIKey | CMWRPDHVGMHLSZ-GFCCVEGCSA-N | ||||
| PubChem Compound ID | 44631903 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3FYJ Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2) | ||||||
| Method | X-ray diffraction | Resolution | 3.80 Å | Mutation | No | [1] |
| PDB Sequence |
QFHVKSGLQI
54 KKNAIIDDYK64 VTSQVLGLGI74 NGKVLQIFNK84 RTQEKFALKM94 LQDCPKARRE 104 VELHWRASQC114 PHIVRIVDVY124 ENLYAGRKCL134 LIVMECLDGG144 ELFSRIQDRG 154 DQAFTEREAS164 EIMKSIGEAI174 QYLHSINIAH184 RDVKPENLLY194 TSKRPNAILK 204 LTDFGFAKET214 TSKYDKSCDM246 WSLGVIMYIL256 LCGYPPFYSG282 QYEFPNPEWS 292 EVSEEVKMLI302 RNLLKTEPTQ312 RMTITEFMNH322 PWIMQSTKVP332 QTPLHTSRVL 342 KEDKERWEDV352 KEEMTSALAT362 MR
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| PDB ID: 7NRY Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj | ||||||
| Method | X-ray diffraction | Resolution | 3.80 Å | Mutation | No | [2] |
| PDB Sequence |
QFHVKSGLQI
54 KKNAIIDDYK64 VTSQVLGLGI74 NGKVLQIFNK84 RTQEKFALKM94 LQDCPKARRE 104 VELHWRASQC114 PHIVRIVDVY124 ENLYAGRKCL134 LIVMECLDGG144 ELFSRIQDRG 154 DQAFTEREAS164 EIMKSIGEAI174 QYLHSINIAH184 RDVKPENLLY194 TSKRPNAILK 204 LTDFGFAKET214 TSYDKSCDMW247 SLGVIMYILL257 CGYPPFYSGQ283 YEFPNPEWSE 293 VSEEVKMLIR303 NLLKTEPTQR313 MTITEFMNHP323 WIMQSTKVPQ333 TPLHTSRVLK 343 EDKERWEDVK353 EEMTSALATM363 RVD
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| PDB ID: 6T8X Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | ||||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | Yes | [3] |
| PDB Sequence |
PQFHVKSGLQ
53 IKKNAIIDDY63 KVTSQVLGLG73 INGKVLQIFN83 KRTQEKFALK93 MLQDCPKARR 103 EVELHWRASQ113 CPHIVRIVDV123 YENLYAGRKC133 LLIVMECLDG143 GELFSRIQDR 153 GDQAFTEREA163 SEIMKSIGEA173 IQYLHSINIA183 HRDVKPENLL193 YTSKRPNAIL 203 KLTDFGFAKE213 TTSYTPYYVA231 PEVLGPEKYD241 KSCDMWSLGV251 IMYILLCGYP 261 PFYSNHGLAI271 SPGMKTRIRM281 GQYEFPNPEW291 SEVSEEVKML301 IRNLLKTEPT 311 QRMTITEFMN321 HPWIMQSTK
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4882-4. | ||||
| REF 2 | Adaptive Cartesian and torsional restraints for interactive model rebuilding. Acta Crystallogr D Struct Biol. 2021 Apr 1;77(Pt 4):438-446. | ||||
| REF 3 | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | ||||
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