Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Staurosporine | Ligand Info | |||||
| Structure Description | Crystal structure of staurosporine bound to MAP KAP kinase 2 | PDB:1NXK | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
QFPQFHVKSG
51 LQIKKNAIID61 DYKVTSQVLG71 LGINGKVLQI81 FNKRTQEKFA91 LKLQDCPKAR 102 REVELHWRAS112 QCPHIVRIVD122 VYENLYAGRK132 CLLIVECLDG143 GELFSRIQDR 153 AFTEREASEI166 KSIGEAIQYL177 HSINIAHRDV187 KPENLLYTSK197 RPNAILKLTD 207 FGFAKETTPY228 YVAPEVLGPE238 KYDKSCDWSL249 GVIYILLCGY260 PPFYSNHGLA 270 ISPGKTRIRG282 QYEFPNPEWS292 EVSEEVKLIR303 NLLKTEPTQR313 TITEFNHPWI 325 QSTKVPQTPL336 HTSRVLKED
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of ADP bound to MAP KAP kinase 2 | PDB:1NY3 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [1] |
| PDB Sequence |
FHVKSGLQIK
55 KNAIIDDYKV65 TSQVLGLGIN75 GKVLQIFNKR85 TQEKFALKML95 QDCPKARREV 105 ELHWRASQCP115 HIVRIVDVYE125 NLYAGRKCLL135 IVMECLDGGE145 LFSRIQDTER 161 EASEIMKSIG171 EAIQYLHSIN181 IAHRDVKPEN191 LLYTSKRPNA201 ILKLTDFGFA 211 KETTSHPYYV230 APEVLGPEKY240 DKSCDMWSLG250 VIMYILLCGY260 PPFYSGMKTR 278 IRMGQYEFPN288 PEWSEVSEEV298 KMLIRNLLKT308 EPTQRMTITE318 FMNHPWIMQS 328 TKVPQTPLHT338 SRVLKED
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LEU70
3.663
GLY71
3.643
LEU72
3.542
GLY73
2.809
ILE74
3.052
ASN75
3.763
GLY76
4.874
VAL78
3.710
ALA91
3.456
LYS93
2.641
VAL118
3.967
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| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Phosphorylated p38 and MAPKAPK2 complex with inhibitor | PDB:6TCA | ||||
| Method | X-ray diffraction | Resolution | 3.70 Å | Mutation | No | [2] |
| PDB Sequence |
GLQIKKNAII
60 DDYKVTSQVL70 GLGINGKVLQ80 IFNKRTQEKF90 ALKMLQDCPK100 ARREVELHWR 110 ASQCPHIVRI120 VDVYENLYAG130 RKCLLIVMEC140 LDGGELFSRI150 QDRGDQAFTE 160 REASEIMKSI170 GEAIQYLHSI180 NIAHRDVKPE190 NLLYTSKRPN200 AILKLTDFGF 210 AKETTSHNSL220 TTPCYTPYYV230 APEVLGPEKY240 DKSCDMWSLG250 VIMYILLCGY 260 PPFYSNHGLA270 IKTRIRMGQY284 EFPNPEWSEV294 SEEVKMLIRN304 LLKTEPTQRM 314 TITEFMNHPW324 IMQSTKVPQT334 PLHTSRVLKE344 DKERWEDVKE354 EMTSALATMR 364 VDYEQIKIKK374 IEDASNPLLL384 KRRKKARALE394 AAALA
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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 .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:267 or .A:270 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PF-3644022 | Ligand Info | |||||
| Structure Description | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | PDB:6T8X | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B97 or .B972 or .B973 or :3B97;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:80 or .A:91 or .A:93 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PMID17480064C16 | Ligand Info | |||||
| Structure Description | MK2 kinase bound to Compound 1 | PDB:3R2Y | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P4O or .P4O2 or .P4O3 or :3P4O;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:91 or .A:93 or .A:104 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:144 or .A:191 or .A:193 or .A:206 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Selenomethionine | Ligand Info | |||||
| Structure Description | Crystal structure of staurosporine bound to MAP KAP kinase 2 | PDB:1NXK | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
QFPQFHVKSG
51 LQIKKNAIID61 DYKVTSQVLG71 LGINGKVLQI81 FNKRTQEKFA91 LKLQDCPKAR 102 REVELHWRAS112 QCPHIVRIVD122 VYENLYAGRK132 CLLIVECLDG143 GELFSRIQDR 153 AFTEREASEI166 KSIGEAIQYL177 HSINIAHRDV187 KPENLLYTSK197 RPNAILKLTD 207 FGFAKETTPY228 YVAPEVLGPE238 KYDKSCDWSL249 GVIYILLCGY260 PPFYSNHGLA 270 ISPGKTRIRG282 QYEFPNPEWS292 EVSEEVKLIR303 NLLKTEPTQR313 TITEFNHPWI 325 QSTKVPQTPL336 HTSRVLKED
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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 .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:75 or .A:76 or .A:77 or .A:79 or .A:90 or .A:91 or .A:92 or .A:93 or .A:95 or .A:96 or .A:108 or .A:118 or .A:119 or .A:120 or .A:121 or .A:128 or .A:134 or .A:135 or .A:136 or .A:137 or .A:139 or .A:140 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:168 or .A:169 or .A:170 or .A:171 or .A:172 or .A:174 or .A:175 or .A:178 or .A:242 or .A:243 or .A:244 or .A:245 or .A:247 or .A:248 or .A:249 or .A:250 or .A:251 or .A:252 or .A:254 or .A:255 or .A:256 or .A:257 or .A:263 or .A:264 or .A:265 or .A:272 or .A:273 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:282 or .A:283 or .A:291 or .A:296 or .A:297 or .A:298 or .A:299 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:308 or .A:312 or .A:313 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:321 or .A:322 or .A:323 or .A:324 or .A:325 or .A:327 or .A:328; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN75
3.696
GLY76
3.020
LYS77
3.074
LEU79
3.917
PHE90
3.401
ALA91
2.661
LEU92
3.923
LYS93
1.320
LEU95
1.322
GLN96
4.333
HIS108
3.929
VAL118
3.949
ARG119
3.454
ILE120
4.395
VAL121
4.484
TYR128
4.143
LEU134
3.684
LEU135
4.121
ILE136
3.497
VAL137
1.325
GLU139
1.327
CYS140
3.746
GLU162
4.953
ALA163
2.852
SER164
3.288
GLU165
3.445
ILE166
1.326
LYS168
1.324
SER169
3.399
ILE170
3.793
GLY171
3.148
GLU172
3.506
ILE174
4.253
GLN175
3.637
HIS178
4.175
LYS242
3.465
SER243
3.280
CYS244
3.059
ASP245
1.333
TRP247
1.326
SER248
3.196
LEU249
2.940
GLY250
3.101
VAL251
3.389
ILE252
1.330
TYR254
1.328
ILE255
3.343
LEU256
2.828
LEU257
3.159
PHE263
3.868
TYR264
2.912
SER265
4.210
SER272
3.482
PRO273
3.385
GLY274
1.330
LYS276
1.324
THR277
2.791
ARG278
3.228
ILE279
2.880
ARG280
1.344
GLY282
1.345
GLN283
3.391
TRP291
4.869
GLU296
2.753
GLU297
3.400
VAL298
3.044
LYS299
1.318
LEU301
1.334
ILE302
3.336
ARG303
3.240
ASN304
3.018
LEU305
3.078
THR308
3.045
GLN312
3.766
ARG313
1.318
THR315
1.320
ILE316
2.959
THR317
3.426
GLU318
3.248
PHE319
1.331
ASN321
1.323
HIS322
2.803
PRO323
3.362
TRP324
3.360
ILE325
1.318
GLN327
1.330
SER328
3.210
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| Ligand Name: N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Ternary complex of P38 and MK2 with a P38 inhibitor | PDB:4TYH | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [5] |
| PDB Sequence |
GLQIKKNAII
60 DDYKVTSQVL70 GLGINGKVLQ80 IFNKRTQEKF90 ALKMLQDCPK100 ARREVELHWR 110 ASQCPHIVRI120 VDVYENLYAG130 RKCLLIVMEC140 LDGGELFSRI150 QDRGDQAFTE 160 REASEIMKSI170 GEAIQYLHSI180 NIAHRDVKPE190 NLLYTSKRPN200 AILKLTDFGF 210 AKETTSHNSL220 TTPCYTPYYV230 APEVLGPEKY240 DKSCDMWSLG250 VIMYILLCGY 260 PPFYSNHGRM281 GQYEFPNPEW291 SEVSEEVKML301 IRNLLKTEPT311 QRMTITEFMN 321 HPWIMQSTKV331 PQTPLHTSRV341 LKEDKERWED351 VKEEMTSALA361 TMRVDYEQIK 371 IKKIEDASNP381 LLLKRRKKAR391 ALEAAALAH
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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 .39G or .39G2 or .39G3 or :339G;style chemicals stick;color identity;select .A:369; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one | Ligand Info | |||||
| Structure Description | Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2) | PDB:3FYK | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | No | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B98 or .B982 or .B983 or :3B98;style chemicals stick;color identity;select .X:70 or .X:71 or .X:72 or .X:73 or .X:78 or .X:91 or .X:93 or .X:118 or .X:138 or .X:139 or .X:140 or .X:141 or .X:145 or .X:190 or .X:191 or .X:193 or .X:206 or .X:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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 | Crystal structure of a pyrrolopyridine inhibitor bound to MAPKAP Kinase-2 | PDB:2P3G | ||||
| Method | X-ray diffraction | Resolution | 3.80 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F10 or .F102 or .F103 or :3F10;style chemicals stick;color identity;select .X:70 or .X:71 or .X:73 or .X:74 or .X:78 or .X:91 or .X:93 or .X:108 or .X:118 or .X:138 or .X:139 or .X:140 or .X:141 or .X:142 or .X:191 or .X:193 or .X:206 or .X:207 or .X:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of a Squarate Inhibitor bound to MAPKAP Kinase-2 | PDB:3FPM | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [8] |
| PDB Sequence |
PQFHVKSGLQ
53 IKKNAIIDDY63 KVTSQVLGLG73 INGKVLQIFN83 KRTQEKFALK93 MLQDCPKARR 103 EVELHWRASQ113 CPHIVRIVDV123 YENLYAGRKC133 LLIVMECLDG143 GELFSRIQDR 153 GDQAFTEREA163 SEIMKSIGEA173 IQYLHSINIA183 HRDVKPENLL193 YTSKRPNAIL 203 KLTDFGFAKE213 TTSTPYYVAP232 EVLGPEKYDK242 SCDMWSLGVI252 MYILLCGYPP 262 FGMKTRIRMG282 QYEFPNPEWS292 EVSEEVKMLI302 RNLLKTEPTQ312 RMTITEFMNH 322 PWIMQSTKVP332 QTPLHTSRVL342 KED
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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 .793 or .7932 or .7933 or :3793;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:75 or .A:76 or .A:77 or .A:78 or .A:91 or .A:93 or .A:95 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU70
4.235
GLY71
4.083
LEU72
3.708
GLY73
3.671
ASN75
3.462
GLY76
3.709
LYS77
4.490
VAL78
3.813
ALA91
3.534
LYS93
3.014
LEU95
4.970
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| Ligand Name: (4r)-N-[4-({[2-(Dimethylamino)ethyl]amino}carbonyl)-1,3-Thiazol-2-Yl]-4-Methyl-1-Oxo-2,3,4,9-Tetrahydro-1h-Beta-Carboline-6-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of MK2 Complexed with Compound 76 | PDB:2PZY | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [9] |
| PDB Sequence |
QFPQFHVKSG
51 LQIKKNAIID61 DYKVTSQVLG71 LGINGKVLQI81 FNKRTQEKFA91 LKMLQDCPKA 101 RREVELHWRA111 SQCPHIVRIV121 DVYENLYAGR131 KCLLIVMECL141 DGGELFSRIQ 151 DRAFTEREAS164 EIMKSIGEAI174 QYLHSINIAH184 RDVKPENLLY194 TSKRPNAILK 204 LTDFGFAKET214 TPYYVAPEVL235 GPEKYDKSCD245 MWSLGVIMYI255 LLCGYPPFYS 265 NHGLAISPGM275 KTRIRMGQYE285 FPNPEWSEVS295 EEVKMLIRNL305 LKTEPTQRMT 315 ITEFMNHPWI325 MQSTKVPQTP335 LHTSRVLKED345 K
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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 .B18 or .B182 or .B183 or :3B18;style chemicals stick;color identity;select .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:91 or .A:93 or .A:104 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL69
3.984
LEU70
3.091
GLY71
4.351
LEU72
3.178
GLY73
3.493
VAL78
3.679
ALA91
3.579
LYS93
3.469
GLU104
4.921
VAL118
4.213
MET138
3.692
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| Ligand Name: N~4~-[7-(1-Benzofuran-2-Yl)-1h-Indazol-5-Yl]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine | PDB:3KC3 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [10] |
| PDB Sequence |
FPQFHVKSGL
52 QIKKNAIIDD62 YKVTSQVLGL72 GINGKVLQIF82 NKRTQEKFAL92 KMLQDCPKAR 102 REVELHWRAS112 QCPHIVRIVD122 VYENLYAGRK132 CLLIVMECLD142 GGELFSRIQD 152 RAFTEREASE165 IMKSIGEAIQ175 YLHSINIAHR185 DVKPENLLYT195 SKRPNAILKL 205 TDFGFAKETT215 PYYVAPEVLG236 PEKYDKSCDM246 WSLGVIMYIL256 LCGYPPFYSN 266 HISPGMKTRI279 RMGQYEFPNP289 EWSEVSEEVK299 MLIRNLLKTE309 PTQRMTITEF 319 MNHPWIMQST329 KVPQTPLHTS339 RVLKEDKE
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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 .MK2 or .MK22 or .MK23 or :3MK2;style chemicals stick;color identity;select .A:70 or .A:71 or .A:73 or .A:74 or .A:78 or .A:91 or .A:93 or .A:104 or .A:108 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:193 or .A:206 or .A:207 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU70
3.632
GLY71
4.306
GLY73
3.876
ILE74
4.139
VAL78
3.569
ALA91
3.818
LYS93
2.746
GLU104
4.577
HIS108
3.654
VAL118
4.448
MET138
3.381
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| Ligand Name: N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine | Ligand Info | |||||
| Structure Description | Crystal structure of a pyrazolopyrimidine inhibitor complex bound to MAPKAP Kinase-2 (MK2) | PDB:3A2C | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [11] |
| PDB Sequence |
HVKSGLQIKK
56 NAIIDDYKVT66 SQVLGLGING76 KVLQIFNKRT86 QEKFALKMLQ96 DCPKARREVE 106 LHWRASQCPH116 IVRIVDVYEN126 LYAGRKCLLI136 VMECLDGGEL146 FSRIQDRGDQ 156 AFTEREASEI166 MKSIGEAIQY176 LHSINIAHRD186 VKPENLLYTS196 KRPNAILKLT 206 DFGFAKETTS216 VAPEVLYDKS243 CDMWSLGVIM253 YILLCGYPPF263 YSPGMKTRIR 280 MGQYEFPNPE290 WSEVSEEVKM300 LIRNLLKTEP310 TQRMTITEFM320 NHPWIMQSTK 330 VPQTPLHTSR340 VLKE
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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 .PDY or .PDY2 or .PDY3 or :3PDY;style chemicals stick;color identity;select .A:78 or .A:79 or .A:80 or .A:91 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:145 or .A:147 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207 or .A:255 or .A:259 or .A:260 or .A:261 or .A:263 or .A:264 or .A:275 or .A:287 or .A:290 or .A:342; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL78
3.737
LEU79
4.609
GLN80
3.390
ALA91
3.672
VAL118
3.677
MET138
3.998
GLU139
3.288
CYS140
3.327
LEU141
3.119
ASP142
3.543
GLU145
4.638
PHE147
4.592
GLU190
2.841
ASN191
3.099
|
|||||
| Ligand Name: N-[(3s)-Piperidin-3-Yl]-7,8-Dihydro-6h-Pyrazolo[1,5-A]pyrrolo[3,2-E]pyrimidin-5-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of MAPKAP Kinase-2 (MK2) in complex with non-selective inhibitor | PDB:3WI6 | ||||
| Method | X-ray diffraction | Resolution | 2.99 Å | Mutation | No | [12] |
| PDB Sequence |
FHVKSGLQIK
55 KNAIIDDYKV65 TSQVLGLGIN75 GKVLQIFNKR85 TQEKFALKML95 QDCPKARREV 105 ELHWRASQCP115 HIVRIVDVYE125 NLYAGRKCLL135 IVMECLDGGE145 LFSRIQDRAF 158 TEREASEIMK168 SIGEAIQYLH178 SINIAHRDVK188 PENLLYTSKR198 PNAILKLTDF 208 GFAKETTSPY228 YVAPEVLGPE238 DKSCDMWSLG250 VIMYILLCGY260 PPFYSISPGM 275 KTRIRMGQYE285 FPNPEWSEVS295 EEVKMLIRNL305 LKTEPTQRMT315 ITEFMNHPWI 325 MQSTKVPQTP335 LHTSRVLKED345 KE
|
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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 .YRZ or .YRZ2 or .YRZ3 or :3YRZ;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:78 or .A:91 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-{5-[(2-Aminopyrimidin-4-Yl)amino]-2-Hydroxyphenyl}-N-Methylidene-1-Benzothiophene-2-Carboxamide | Ligand Info | |||||
| Structure Description | MK2 complex with inhibitor 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide | PDB:3KA0 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [10] |
| PDB Sequence |
HVKSGLQIKK
56 NAIIDDYKVT66 SQVLGLGING76 KVLQIFNKRT86 QEKFALKMLQ96 DCPKARREVE 106 LHWRASQCPH116 IVRIVDVYEN126 LYAGRKCLLI136 VMECLDGGEL146 FSRIQDTERE 162 ASEIMKSIGE172 AIQYLHSINI182 AHRDVKPENL192 LYTSKRPNAI202 LKLTDFGFAK 212 ETKYDKSCDM246 WSLGVIMYIL256 LCGYPPFYGM275 KTRIRMGQYE285 FPNPEWSEVS 295 EEVKMLIRNL305 LKTEPTQRMT315 ITEFMNHPWI325 MQSTKVPQTP335 LHTSRVLKED 345 KERWEDVKEE355 MTSALATMR
|
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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 .MK3 or .MK32 or .MK33 or :3MK3;style chemicals stick;color identity;select .A:78 or .A:79 or .A:80 or .A:89 or .A:91 or .A:93 or .A:104 or .A:108 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:193 or .A:206 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | PDB:6T8X | ||||
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MW8 or .MW82 or .MW83 or :3MW8;style chemicals stick;color identity;select .A:147 or .A:150 or .A:151 or .A:189 or .A:255 or .A:259 or .A:260 or .A:261 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:290; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-(2-Aminoethyl)-3-[2-(Quinolin-3-Yl)pyridin-4-Yl]-1h-Pyrazole-5-Carboxylic Acid | Ligand Info | |||||
| Structure Description | MK2 kinase bound to Compound 2 | PDB:3R30 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [4] |
| PDB Sequence |
FHVKSGLQIK
55 KNAIIDDYKV65 TSQVLGLGIG76 KVLQIFNKRT86 QEKFALKMLQ96 DCPKARREVE 106 LHWRASQCPH116 IVRIVDVYEN126 LYAGRKCLLI136 VMECLDGGEL146 FSRIQDTERE 162 ASEIMKSIGE172 AIQYLHSINI182 AHRDVKPENL192 LYTSKRPNAI202 LKLTDFGFAK 212 ETTPEVLDKS243 CDMWSLGVIM253 YILLCGYPPF263 YSGMKTRIRM281 GQYEFPNPEW 291 SEVSEEVKML301 IRNLLKTEPT311 QRMTITEFMN321 HPWIMQSTKV331 PQTPLHTSRV 341 LKED
|
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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 .CD2 or .CD22 or .CD23 or :3CD2;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:91 or .A:93 or .A:104 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU70
3.379
GLY71
4.555
LEU72
4.518
GLY73
4.498
VAL78
3.996
ALA91
3.608
LYS93
2.542
GLU104
4.687
VAL118
4.548
MET138
3.796
GLU139
3.447
|
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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 | MK2 kinase bound to Compound 5b | PDB:3R2B | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [4] |
| PDB Sequence |
HVKSGLQIKK
56 NAIIDDYKVT66 SQVLGLGING76 KVLQIFNKRT86 QEKFALKMLQ96 DCPKARREVE 106 LHWRASQCPH116 IVRIVDVYEN126 LYAGRKCLLI136 VMECLDGGEL146 FSRIQDAFTE 160 REASEIMKSI170 GEAIQYLHSI180 NIAHRDVKPE190 NLLYTSKRPN200 AILKLTDFGF 210 AKETTPYYVA231 PEVLYDKSCD245 MWSLGVIMYI255 LLCGYPPFYS265 GMKTRIRMGQ 283 YEFPNPEWSE293 VSEEVKMLIR303 NLLKTEPTQR313 MTITEFMNHP323 WIMQSTKVPQ 333 TPLHTSRVLK343 ED
|
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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:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:80 or .A:91 or .A:93 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor | PDB:3M2W | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | Yes | [13] |
| PDB Sequence |
HVKSGLQIKK
56 NAIIDDYKVT66 SQVLGLGING76 KVLQIFNKRT86 QEKFALKMLQ96 DCPKARREVE 106 LHWRASQCPH116 IVRIVDVYEN126 LYAGRKCLLI136 VMECLDGGEL146 FSRIQDRGDQ 156 AFTEREASEI166 MKSIGEAIQY176 LHSINIAHRD186 VKPENLLYTS196 KRPNAILKLT 206 DFGFAKETTG237 EKYDKSCDMW247 SLGVIMYILL257 CGYPPFYSPG274 MKTRIRMGQY 284 EFPNPEWSEV294 SEEVKMLIRN304 LLKTEPTQRM314 TITEFMNHPW324 IMQSTKVPQT 334 PLHTSRVLKE344 DKERWEDVKE354 EMTSALATMR364
|
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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 .L8I or .L8I2 or .L8I3 or :3L8I;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:91 or .A:93 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor | PDB:3KGA | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [14] |
| PDB Sequence |
HVKSGLQIKK
56 NAIIDDYKVT66 SQVLGLGING76 KVLQIFNKRT86 QEKFALKMLQ96 DCPKARREVE 106 LHWRASQCPH116 IVRIVDVYEN126 LYAGRKCLLI136 VMECLDGGEL146 FSRIQDRGDQ 156 AFTEREASEI166 MKSIGEAIQY176 LHSINIAHRD186 VKPENLLYTS196 KRPNAILKLT 206 DFGFAKETTG237 EKYDKSCDMW247 SLGVIMYILL257 CGYPPFYSPG274 MKTRIRMGQY 284 EFPNPEWSEV294 SEEVKMLIRN304 LLKTEPTQRM314 TITEFMNHPW324 IMQSTKVPQT 334 PLHTSRVLKE344 DKERWEDVKE354 EMTSALATMR364
|
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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 .LX9 or .LX92 or .LX93 or :3LX9;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:78 or .A:80 or .A:81 or .A:82 or .A:89 or .A:90 or .A:91 or .A:93 or .A:104 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU70
3.378
GLY73
4.122
ILE74
4.577
VAL78
3.794
GLN80
3.371
ILE81
3.074
PHE82
3.614
LYS89
3.219
PHE90
2.906
ALA91
3.500
LYS93
2.740
GLU104
4.810
|
|||||
| Ligand Name: 2-[5-(2-Methoxyethoxy)pyridin-3-Yl]-8,9,10,11-Tetrahydro-7h-Pyrido[3',4':4,5]pyrrolo[2,3-F]isoquinolin-7-One | Ligand Info | |||||
| Structure Description | Crystal structure of MAPKAP kinase 2 (MK2) complexed with a tetracyclic ATP site inhibitor | PDB:3M42 | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | Yes | [15] |
| PDB Sequence |
HVKSGLQIKK
56 NAIIDDYKVT66 SQVLGLGING76 KVLQIFNKRT86 QEKFALKMLQ96 DCPKARREVE 106 LHWRASQCPH116 IVRIVDVYEN126 LYAGRKCLLI136 VMECLDGGEL146 FSRIQDRGDQ 156 AFTEREASEI166 MKSIGEAIQY176 LHSINIAHRD186 VKPENLLYTS196 KRPNAILKLT 206 DFGFAKETTG237 EKYDKSCDMW247 SLGVIMYILL257 CGYPPFYSPG274 MKTRIRMGQY 284 EFPNPEWSEV294 SEEVKMLIRN304 LLKTEPTQRM314 TITEFMNHPW324 IMQSTKVPQT 334 PLHTSRVLKE344 DKERWEDVKE354 EMTSALATMR364
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HGF or .HGF2 or .HGF3 or :3HGF;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:78 or .A:80 or .A:91 or .A:93 or .A:118 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:190 or .A:191 or .A:193 or .A:206 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU70
3.563
GLY71
4.348
LEU72
3.592
GLY73
3.611
ILE74
4.935
VAL78
3.785
GLN80
4.428
ALA91
3.495
LYS93
3.057
VAL118
3.991
MET138
3.622
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Catalytically active MAP KAP kinase 2 structures in complex with staurosporine and ADP reveal differences with the autoinhibited enzyme. Structure. 2003 Jun;11(6):627-36. | ||||
| REF 2 | MAP Kinase-Mediated Activation of RSK1 and MK2 Substrate Kinases. Structure. 2020 Oct 6;28(10):1101-1113.e5. | ||||
| 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 | ||||
| REF 4 | Structure-based lead identification of ATP-competitive MK2 inhibitors. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3818-22. | ||||
| REF 5 | Discovery of substrate selective, ATP-competitive P38 alpha MAP kinase inhibitors | ||||
| REF 6 | 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 7 | Pyrrolopyridine inhibitors of mitogen-activated protein kinase-activated protein kinase 2 (MK-2). J Med Chem. 2007 May 31;50(11):2647-54. | ||||
| REF 8 | Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2). Bioorg Med Chem. 2009 May 1;17(9):3342-51. | ||||
| REF 9 | The discovery of carboline analogs as potent MAPKAP-K2 inhibitors. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4664-9. | ||||
| REF 10 | 2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode. Bioorg Med Chem Lett. 2010 Jan 1;20(1):330-3. | ||||
| REF 11 | Structural analysis of an MK2-inhibitor complex: insight into the regulation of the secondary structure of the Gly-rich loop by TEI-I01800. Acta Crystallogr D Biol Crystallogr. 2010 Jan;66(Pt 1):80-7. | ||||
| REF 12 | Structure of the beta-form of human MK2 in complex with the non-selective kinase inhibitor TEI-L03090. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2013 Dec;69(Pt 12):1344-8. | ||||
| REF 13 | In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4719-23 | ||||
| REF 14 | Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy. Bioorg Med Chem Lett. 2010 Feb 1;20(3):1293-7. | ||||
| REF 15 | Novel pyrrolo[2,3-f]isoquinoline based MAPKAP-K2 (MK2) inhibitors with potent in vitro and in vivo activity | ||||
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