Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T58970 | Target Info | |||
| Target Name | Extracellular signal-regulated kinase 2 (ERK2) | ||||
| Synonyms | PRKM2; PRKM1; P42-MAPK; P42 Mitogen-activated protein kinase; Mitogen-activated protein kinase 2; Mitogen-activated protein kinase 1; MAPK 2; MAPK 1; MAP kinase isoform p42; MAP kinase 2; MAP kinase 1; ERT1; ERK-2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MAPK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||
| Canonical SMILES | C(CSSCC(C(=O)O)N)O | ||||
| InChI | 1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 | ||||
| InChIKey | YPUBRSXDQSFQBA-BYPYZUCNSA-N | ||||
| PubChem Compound ID | 170018 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3SA0 Complex of ERK2 with norathyriol | ||||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [1] |
| PDB Sequence |
AAAAGAGPEM
13 VRGQVFDVGP23 RYTNLSYIGE33 GAYGMVCSAY43 DNVNKVRVAI53 KKISPFEHQT 63 YCQRTLREIK73 ILLRFRHENI83 IGINDIIRAP93 TIEQMKDVYI103 VQDLMETDLY 113 KLLKTQHLSN123 DHICYFLYQI133 LRGLKYIHSA143 NVLHRDLKPS153 NLLLNTTDLK 164 IDFGLARVAD175 PDHDHTGFLT185 EYVATRWYRA195 PEIMLNSKGY205 TKSIDIWSVG 215 CILAEMLSNR225 PIFPGKHYLD235 QLNHILGILG245 SPSQEDLNII256 NLKARNYLLS 266 LPHKNKVPWN276 RLFPNADSKA286 LDLLDKMLTF296 NPHKRIEVEQ306 ALAHPYLEQY 316 YDPSDEPIAE326 APFKFDMELD336 DLPKEKLKEL346 IFEETARFQP356 GYRS |
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GLY34
4.950
ALA35
4.846
LYS54
3.482
GLU71
4.682
LEU75
4.097
ILE83
4.543
ILE84
2.515
GLN105
4.587
GLU109
2.618
THR110
3.373
LEU115
2.875
HIS125
3.363
TYR128
2.869
PHE129
2.016
GLN132
2.244
HIS147
2.019
LEU150
4.836
SER153
3.558
ASN154
2.625
LEU155
4.201
LEU156
2.894
|
|||||
| PDB ID: 4N0S Complex of ERK2 with caffeic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
AAGAGPEMVR
15 GQVFDVGPRY25 TNLSYIGEGA35 YGMVCSAYDN45 VNKVRVAIKK55 ISPFEHQTYQ 66 RTLREIKILL76 RFRHENIIGI86 NDIIRAPTIE96 QMKDVYIVQD106 LMETDLYKLL 116 KTQHLSNDHI126 CYFLYQILRG136 LKYIHSANVL146 HRDLKPSNLL156 LNTTDLKIDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNIINLK259 ARNYLLSLPH 269 KNKVPWNRLF279 PNADSKALDL289 LDKMLTFNPH299 KRIEVEQALA309 HPYLEQYYDP 319 SDEPIAEAPF329 KFDMELDDLP339 KEKLKELIFE349 ETARFQPG
|
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|
|
LYS54
2.887
PRO58
2.718
PHE59
2.483
GLU60
4.169
HIS61
2.279
GLN62
2.871
THR63
3.178
TYR64
1.331
GLN66
1.330
ARG67
3.249
THR68
2.655
LEU69
2.038
ARG70
4.209
GLU71
3.831
LEU75
4.018
ILE83
4.552
ILE84
2.485
GLN105
4.472
THR110
3.490
LEU115
2.186
HIS125
3.490
TYR128
2.737
PHE129
2.064
GLN132
2.214
HIS147
2.023
LEU150
4.861
SER153
4.313
ASN154
2.660
LEU155
4.310
LEU156
2.781
LEU157
2.764
ASN158
2.077
THR159
2.721
THR160
1.329
ASP162
1.330
LEU163
3.554
LYS164
3.647
ILE165
1.333
ASP167
1.332
PHE168
3.131
ASN201
4.140
GLN249
4.489
GLU250
2.517
ASP251
2.533
LEU252
2.872
ASN253
1.333
ILE255
1.328
ILE256
3.118
ASN297
2.209
HIS299
2.183
LYS300
3.473
LYS340
2.195
GLU341
3.911
LEU343
2.445
LYS344
2.227
ILE347
2.857
|
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| PDB ID: 5LCK A Clickable Covalent ERK 1/2 Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [3] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHIYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFKFD332 MELDDLPKEK342 LKELIFEETA352 RFQPG
|
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|
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GLU109
3.497
THR110
4.638
LEU115
3.986
ASN123
2.965
ASP124
3.491
HIS125
3.264
ILE126
1.324
TYR128
1.336
PHE129
3.398
LEU130
3.484
TYR131
2.933
GLN132
3.042
|
|||||
| PDB ID: 4FV7 Crystal Structure of the ERK2 complexed with E94 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKICDFGLA 169 RVADPDHDHT179 GFLTEYVATR189 WYRAPEIMLN199 SKGYTKSIDI209 WSVGCILAEM 219 LSNRPIFPGK229 HYLDQLNHIL239 GILGSPSQED249 LNIINLKARN260 YLLSLPHKNK 270 VPWNRLFPNA280 DSKALDLLDK290 MLTFNPHKRI300 EVEQALAHPY310 LEQYYDPSDE 320 PIAEAPFKFD334 DLPKEKLKEL344 IFEETARFQP354 GY
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161 or .A:199 or .A:248 or .A:249 or .A:250 or .A:251 or .A:253 or .A:254 or .A:259 or .A:295 or .A:297; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR108
4.756
LEU113
3.807
HIS123
3.908
TYR126
3.393
PHE127
3.498
GLN130
3.017
LEU155
3.827
ASN156
3.070
THR157
3.438
THR158
1.330
ASP160
1.350
|
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| PDB ID: 4FV1 Crystal Structure of the ERK2 complexed with EK4 | ||||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [5] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKICDFGLA 169 RVADPDHDHT179 GFLTEYVATR189 WYRAPEIMLN199 SKGYTKSIDI209 WSVGCILAEM 219 LSNRPIFPGK229 HYLDQLNHIL239 GILGSPSQED249 LNCIINLKAR259 NYLLSLPHKN 269 KVPWNRLFPN279 ADSKALDLLD289 KMLTFNPHKR299 IEVEQALAHP309 YLEQYYDPSD 319 EPIAEAPFKE332 LDDLPKEKLK342 ELIFEETARF352 QP
|
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:107 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4FUY Crystal Structure of the ERK2 complexed with EK2 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
PEMVVFDVGP
21 RYTNLSYIGE31 GAYGMVCSAY41 DNVNKVRVAI51 KKISYCQRTL67 REIKILLRFR 77 HENIIGINDI87 IRAPTIEQMK97 DVYIVQDLME107 TDLYKLLKTQ117 HLSNDHICYF 127 LYQILRGLKY137 IHSANVLHRD147 LKPSNLLLNT157 TDLKIDFGLA169 RVADPDHDHT 179 GFLTEYVATR189 WYRAPEIMLN199 SKGYTKSIDI209 WSVGCILAEM219 LSNRPIFPGK 229 HYLDQLNHIL239 GILGSPSQED249 LNIINLKARN260 YLLSLPHKNK270 VPWNRLFPNA 280 DSKALDLLDK290 MLTFNPHKRI300 EVEQALAHPY310 LEQYYDPSDE320 PIAEAPFKFP 337 KEKLKELIFE347 ETARFQPGY
|
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:69 or .A:82 or .A:107 or .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:145 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161 or .A:162 or .A:163 or .A:165 or .A:166 or .A:199 or .A:248 or .A:249 or .A:250 or .A:251 or .A:253 or .A:254 or .A:259 or .A:295 or .A:297; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU69
4.868
ILE82
3.610
GLU107
2.960
THR108
4.376
LEU113
3.976
HIS123
3.870
TYR126
3.488
PHE127
3.416
GLN130
3.118
HIS145
2.959
SER151
4.227
ASN152
2.878
LEU153
4.377
LEU154
3.716
LEU155
3.998
ASN156
3.155
THR157
3.486
|
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| PDB ID: 4FV2 Crystal Structure of the ERK2 complexed with EK5 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKICDFGLA 169 RVADPDHDHT179 GFLTEYVATR189 WYRAPEIMLN199 SKGYTKSIDI209 WSVGCILAEM 219 LSNRPIFPGK229 HYLDQLNHIL239 GILGSPSQED249 LNCIINLKAR259 NYLLSLPHKN 269 KVPWNRLFPN279 ADSKALDLLD289 KMLTFNPHKR299 IEVEQALAHP309 YLEQYYDPSD 319 EPIAEAPFKF329 ELDDLPKEKL341 KELIFEETAR351 FQPG
|
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:107 or .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4FV8 Crystal Structure of the ERK2 complexed with E63 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| PDB Sequence |
GAGPEMVRGQ
15 VFDVGPRYTN25 LSYIGEGAYG35 MVCSAYDNVN45 KVRVAIKKIS55 PFEHQTYCQR 65 TLREIKILLR75 FRHENIIGIN85 DIIRAPTIEQ95 MKDVYIVQDL105 METDLYKLLK 115 TQHLSNDHIC125 YFLYQILRGL135 KYIHSANVLH145 RDLKPSNLLL155 NTTDLKICDF 166 GLARVAVATR189 WYRAPEIMLN199 YTKSIDIWSV212 GCILAEMLSN222 RPIFPGKHYL 232 DQLNHILGIL242 GSPSQEDLNC252 IINLKARNYL262 LSLPHKNKVP272 WNRLFPNADS 282 KALDLLDKML292 TFNPHKRIEV302 EQALAHPYLE312 QYYDPSDEPI322 AEAPFKFDME 332 LDDLPKEKLK342 ELIFEETARF352 QPG
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:107 or .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4G6N Crystal Structure of the ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [9] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKICDFGLA 169 RVADPDHDHT179 GFLTEYVATR189 WYRAPEIMLN199 SKGYTKSIDI209 WSVGCILAEM 219 LSNRPIFPGK229 HYLDQLNHIL239 GILGSPSQED249 LNCIINLKAR259 NYLLSLPHKN 269 KVPWNRLFPN279 ADSKALDLLD289 KMLTFNPHKR299 IEVEQALAHP309 YLEQYYDPSD 319 EPIAEAPFDD335 LPKEKLKELI345 FEETARFQPG355 Y
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:107 or .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4ZXT Complex of ERK2 with catechol | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
AGAGPEMVRG
16 QVFDVGPRYT26 NLSYIGEGAY36 GMVCSAYDNV46 NKVRVAIKKI56 SPFEHQTYCQ 66 RTLREIKILL76 RFRHENIIGI86 NDIIRAPTIE96 QMKDVYIVQD106 LMETDLYKLL 116 KTQHLSNDHI126 CYFLYQILRG136 LKYIHSANVL146 HRDLKPSNLL156 LNTTDLKIDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNIINLK259 ARNYLLSLPH 269 KNKVPWNRLF279 PNADSKALDL289 LDKMLTFNPH299 KRIEVEQALA309 HPYLEQYYDP 319 SDEPIAEAPF329 KFDMELDDLP339 KEKLKELIFE349 ETARFQPG
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:54 or .A:71 or .A:75 or .A:83 or .A:84 or .A:105 or .A:110 or .A:115 or .A:119 or .A:125 or .A:128 or .A:129 or .A:132 or .A:147 or .A:150 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:164 or .A:165 or .A:167 or .A:168 or .A:201 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:255 or .A:256 or .A:297 or .A:299 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS54
2.674
GLU71
3.364
LEU75
3.951
ILE83
4.526
ILE84
2.661
GLN105
4.523
THR110
3.527
LEU115
2.272
GLN119
4.953
HIS125
3.552
TYR128
2.764
PHE129
2.158
GLN132
2.221
HIS147
2.018
LEU150
4.842
SER153
4.408
ASN154
2.652
LEU155
4.307
LEU156
2.850
LEU157
2.621
|
|||||
| PDB ID: 4FV0 Crystal Structure of the ERK2 complexed with EK3 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [11] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKIDFGLAR 170 VADPDHDHTG180 FLTEYVATRW190 YRAPEIMLNS200 KGYTKSIDIW210 SVGCILAEML 220 SNRPIFPGKH230 YLDQLNHILG240 ILGSPSQEDL250 NIINLKARNY261 LLSLPHKNKV 271 PWNRLFPNAD281 SKALDLLDKM291 LTFNPHKRIE301 VEQALAHPYL311 EQYYDPSDEP 321 IAEAPFKFDD335 LPKEKLKELI345 FEETARFQPG355 Y
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:33 or .A:69 or .A:82 or .A:107 or .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:145 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161 or .A:162 or .A:163 or .A:165 or .A:166 or .A:199 or .A:248 or .A:249 or .A:250 or .A:251 or .A:253 or .A:254 or .A:259 or .A:295 or .A:297 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA33
4.369
GLU69
4.749
ILE82
3.617
GLU107
3.481
THR108
4.505
LEU113
4.106
HIS123
3.893
TYR126
3.464
PHE127
3.460
GLN130
3.039
HIS145
2.932
SER151
4.320
ASN152
2.944
LEU153
4.491
LEU154
3.881
LEU155
3.971
ASN156
3.067
THR157
3.407
|
|||||
| PDB ID: 4FV9 Crystal Structure of the ERK2 complexed with E71 | ||||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [12] |
| PDB Sequence |
GAGPEMVRGQ
15 VFDVGPRYTN25 LSYIGEGAYG35 MVCSAYDNVN45 KVRVAIKKIS55 PFEHQTYCQR 65 TLREIKILLR75 FRHENIIGIN85 DIIRAPTIEQ95 MKDVYIVQDL105 METDLYKLLK 115 TQHLSNDHIC125 YFLYQILRGL135 KYIHSANVLH145 RDLKPSNLLL155 NTTDLKICDF 166 GLARVAATRW190 YRAPEIMLYT204 KSIDIWSVGC214 ILAEMLSNRP224 IFPGKHYLDQ 234 LNHILGILGS244 PSQEDLNCII254 NLKARNYLLS264 LPHKNKVPWN274 RLFPNADSKA 284 LDLLDKMLTF294 NPHKRIEVEQ304 ALAHPYLEQY314 YDPSDEPIAE324 APFKFDMELD 334 DLPKEKLKEL344 IFEETARFQP354 G
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:107 or .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4FUX Crystal Structure of the ERK2 complexed with E75 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [13] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKICDFGLA 169 RVADPDHDHT179 GFLTEYVATR189 WYRAPEIMLN199 SKGYTKSIDI209 WSVGCILAEM 219 LSNRPIFPGK229 HYLDQLNHIL239 GILGSPSQED249 LNCIINLKAR259 NYLLSLPHKN 269 KVPWNRLFPN279 ADSKALDLLD289 KMLTFNPHKR299 IEVEQALAHP309 YLEQYYDPSD 319 EPIAEAPFKF329 DDLPKEKLKE343 LIFEETARFQ353 PG
|
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:107 or .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4FV3 Crystal Structure of the ERK2 complexed with EK6 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [14] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKICDFGLA 169 RVADPDHDHT179 GFLTEYVATR189 WYRAPEIMLN199 SKGYTKSIDI209 WSVGCILAEM 219 LSNRPIFPGK229 HYLDQLNHIL239 GILGSPSQED249 LNCIINLKAR259 NYLLSLPHKN 269 KVPWNRLFPN279 ADSKALDLLD289 KMLTFNPHKR299 IEVEQALAHP309 YLEQYYDPSD 319 EPIAEAPFKF329 DMELDDLPKE339 KLKELIFEET349 ARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4G6O Crystal Structure of the ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [15] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEYGMVCSA40 YDNVNKVRVA50 IKKISPFEHQ60 TYCQRTLREI 70 KILLRFRHEN80 IIGINDIIRA90 PTIEQMKDVY100 IVQDLMETDL110 YKLLKTQHLS 120 NDHICYFLYQ130 ILRGLKYIHS140 ANVLHRDLKP150 SNLLLNTTDL161 KICDFGLARV 171 ADPDHDHTGF181 LTEYVATRWY191 RAPEIMLNSK201 GYTKSIDIWS211 VGCILAEMLS 221 NRPIFPGKHY231 LDQLNHILGI241 LGSPSQEDLN251 IINLKARNYL262 LSLPHKNKVP 272 WNRLFPNADS282 KALDLLDKML292 TFNPHKRIEV302 EQALAHPYLE312 QYYDPSDEPI 322 AEAPFELDDL336 PKEKLKELIF346 EETARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161 or .A:199 or .A:248 or .A:249 or .A:250 or .A:251 or .A:253 or .A:254 or .A:259 or .A:295 or .A:297; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR108
4.280
LEU113
4.080
HIS123
3.800
TYR126
3.373
PHE127
3.447
GLN130
3.043
LEU155
3.734
ASN156
3.063
THR157
3.408
THR158
1.329
ASP160
1.349
|
|||||
| PDB ID: 4FV5 Crystal Structure of the ERK2 complexed with EK9 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [16] |
| PDB Sequence |
AGPEMVRGQV
16 FDVGPRYTNL26 SYIGEGAYGM36 VCSAYDNVNK46 VRVAIKKISP56 FEHQTYCQRT 66 LREIKILLRF76 RHENIIGIND86 IIRAPTIEQM96 KDVYIVQDLM106 ETDLYKLLKT 116 QHLSNDHICY126 FLYQILRGLK136 YIHSANVLHR146 DLKPSNLLLN156 TTDLKICDFG 167 LARVAATRWY191 RAPEIMLNTK205 SIDIWSVGCI215 LAEMLSNRPI225 FPGKHYLDQL 235 NHILGILGSP245 SQEDLNCIIN255 LKARNYLLSL265 PHKNKVPWNR275 LFPNADSKAL 285 DLLDKMLTFN295 PHKRIEVEQA305 LAHPYLEQYY315 DPSDEPIAEA325 PFKFDMELDD 335 LPKEKLKELI345 FEETARFQPG355
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:108 or .A:113 or .A:117 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4FV4 Crystal Structure of the ERK2 complexed with EK7 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [17] |
| PDB Sequence |
AGPEMVRGQV
16 FDVGPRYTNL26 SYIGEGGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKICDFGLA 169 RVADVATRWY191 RAPEIMYTKS206 IDIWSVGCIL216 AEMLSNRPIF226 PGKHYLDQLN 236 HILGILGSPS246 QEDLNCIINL256 KARNYLLSLP266 HKNKVPWNRL276 FPNADSKALD 286 LLDKMLTFNP296 HKRIEVEQAL306 AHPYLEQYYD316 PSDEPIAEAP326 FKFDMELDDL 336 PKEKLKELIF346 EETARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:107 or .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 5WP1 Complex of ERK2 with 5,7-dihydroxychromone | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [18] |
| PDB Sequence |
RGQVFDVGPR
24 YTNLSYIGEG34 AYGMVCSAYD44 NVNKVRVAIK54 KISPFEHQTY64 CQRTLREIKI 74 LLRFRHENII84 GINDIIRAPT94 IEQMKDVYIV104 QDLMETDLYK114 LLKTQHLSND 124 HIYFLYQILR135 GLKYIHSANV145 LHRDLKPSNL155 LLNTTDLKID167 FGLARVADPD 177 HDHTGFLTEY187 VATRWYRAPE197 IMLNSKGYTK207 SIDIWSVGCI217 LAEMLSNRPI 227 FPGKHYLDQL237 NHILGILGSP247 SQEDLNCIIN257 LKARNYLLSL267 PHKNKVPWNR 277 LFPNADSKAL287 DLLDKMLTFN297 PHKRIEVEQA307 LAHPYLEQYY317 DPSDEPIAEA 327 PFKFDMELDD337 LPKEKLKELI347 FEETARFQPG357
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:35 or .A:54 or .A:71 or .A:75 or .A:83 or .A:84 or .A:110 or .A:115 or .A:119 or .A:123 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:147 or .A:150 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:164 or .A:165 or .A:167 or .A:168 or .A:312 or .A:313 or .A:315 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA35
4.818
LYS54
3.304
GLU71
4.984
LEU75
4.062
ILE83
4.523
ILE84
2.756
THR110
3.504
LEU115
2.413
GLN119
4.828
ASN123
2.912
ASP124
2.832
HIS125
3.199
ILE126
1.331
TYR128
1.331
PHE129
2.163
LEU130
3.016
TYR131
2.103
GLN132
2.189
HIS147
2.054
|
|||||
| PDB ID: 8AOJ Specific covalent inhibitor of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [19] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 LPKEKLKELI347 FEETARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6QA3 ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [20] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIC127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTDLKICDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNCIINL258 KARNYLLSLP 268 HKNKVPWNRL278 FPNADSKALD288 LLDKMLTFNP298 HKRIEVEQAL308 AHPYLEQYYD 318 PSDEPIAEAP328 FLPKEKLKEL346 IFEETARFQP356 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6QAL ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [20] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGMVCSAY43 DNVNKVRVAI53 KKISPFEHQT63 YCQRTLREIK 73 ILLRFRHENI83 IGINDIIRAP93 TIEQMKDVYI103 VQDLMETDLY113 KLLKTQHLSN 123 DHICYFLYQI133 LRGLKYIHSA143 NVLHRDLKPS153 NLLLNTTDLK164 ICDFGLARVA 174 DPDHDHTGFL184 TEYVATRWYR194 APEIMLNSKG204 YTKSIDIWSV214 GCILAEMLSN 224 RPIFPGKHYL234 DQLNHILGIL244 GSPSQEDLNC254 IINLKARNYL264 LSLPHKNKVP 274 WNRLFPNADS284 KALDLLDKML294 TFNPHKRIEV304 EQALAHPYLE314 QYYDPSDEPI 324 AEAPFKPKEK342 LKELIFEETA352 RFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6GJD Erk2 signalling protein | ||||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [21] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFD336 DLPKEKLKEL346 IFEETARFQP356 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6QA1 ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [20] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKD337 LPKEKLKELI347 FEETARFQPG357 Y
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6QAH ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [20] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDHICYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFKFL338 PKEKLKELIF348 EETARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6QAQ ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [20] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKE334 LDDLPKEKLK344 ELIFEETARF354 QPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AO5 Specific covalent inhibitor (6) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [19] |
| PDB Sequence |
RGQVFDVGPR
24 YTNLSYIGEG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR67 TLREIKILLR 77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK117 TQHLSNDHIC 127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTDLKICDF168 GLARVADPDH 178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL218 AEMLSNRPIF 228 PGKHYLDQLN238 HILGILGSPS248 QEDLNCIINL258 KARNYLLSLP268 HKNKVPWNRL 278 FPNADSKALD288 LLDKMLTFNP298 HKRIEVEQAL308 AHPYLEQYYD318 PSDEPIAEAP 328 FPKEKLKELI347 FEETARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6Q7T ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [20] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFDD337 LPKEKLKELI347 FEETARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6QA4 ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [20] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGGMVCSA42 YDNVNKVRVA52 IKKISPFEHQ62 TYCQRTLREI 72 KILLRFRHEN82 IIGINDIIRA92 PTIEQMKDVY102 IVQDLMETDL112 YKLLKTQHLS 122 NDHICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTDL163 KICDFGLARV 173 ADPDHDHTGF183 LTEYVATRWY193 RAPEIMLNSK203 GYTKSIDIWS213 VGCILAEMLS 223 NRPIFPGKHY233 LDQLNHILGI243 LGSPSQEDLN253 CIINLKARNY263 LLSLPHKNKV 273 PWNRLFPNAD283 SKALDLLDKM293 LTFNPHKRIE303 VEQALAHPYL313 EQYYDPSDEP 323 IAEAPFKPKE341 KLKELIFEET351 ARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AOG Non-specific covalent inhibitor(17) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISYCQ66 RTLREIKILL 76 RFRHENIIGI86 NDIIRAPTIE96 QMKDVYIVQD106 LMETDLYKLL116 KTQHLSNDHI 126 CYFLYQILRG136 LKYIHSANVL146 HRDLKPSNLL156 LNTTDLKICD167 FGLARVADPD 177 HDHTGFLTEY187 VATRWYRAPE197 IMLNSKGYTK207 SIDIWSVGCI217 LAEMLSNRPI 227 FPGKHYLDQL237 NHILGILGSP247 SQEDLNCIIN257 LKARNYLLSL267 PHKNKVPWNR 277 LFPNADSKAL287 DLLDKMLTFN297 PHKRIEVEQA307 LAHPYLEQYY317 DPSDEPIAEA 327 PFKELDDLPK340 EKLKELIFEE350 TARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AOH Specific covalent inhibitor(18) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPTY64 CQRTLREIKI 74 LLRFRHENII84 GINDIIRAPT94 IEQMKDVYIV104 QDLMETDLYK114 LLKTQHLSND 124 HICYFLYQIL134 RGLKYIHSAN144 VLHRDLKPSN154 LLLNTTDLKI165 CDFGLARVAD 175 PDHDHTGFLT185 EYVATRWYRA195 PEIMLNSKGY205 TKSIDIWSVG215 CILAEMLSNR 225 PIFPGKHYLD235 QLNHILGILG245 SPSQEDLNCI255 INLKARNYLL265 SLPHKNKVPW 275 NRLFPNADSK285 ALDLLDKMLT295 FNPHKRIEVE305 QALAHPYLEQ315 YYDPSDEPIA 325 EAPFLPKEKL343 KELIFEETAR353 FQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AOI Specific covalent inhibitor(19) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AO7 Specific covalent inhibitor (8) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AOF Specific covalent inhibitor(16) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISTYC65 QRTLREIKIL 75 LRFRHENIIG85 INDIIRAPTI95 EQMKDVYIVQ105 DLMETDLYKL115 LKTQHLSNDH 125 ICYFLYQILR135 GLKYIHSANV145 LHRDLKPSNL155 LLNTTDLKIC166 DFGLARVADP 176 DHDHTGFLTE186 YVATRWYRAP196 EIMLNSKGYT206 KSIDIWSVGC216 ILAEMLSNRP 226 IFPGKHYLDQ236 LNHILGILGS246 PSQEDLNCII256 NLKARNYLLS266 LPHKNKVPWN 276 RLFPNADSKA286 LDLLDKMLTF296 NPHKRIEVEQ306 ALAHPYLEQY316 YDPSDEPIAE 326 APFKFDMELD336 DLPKEKLKEL346 IFEETARFQP356
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AO9 Specific covalent inhibitor(10) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPHQ62 TYCQRTLREI 72 KILLRFRHEN82 IIGINDIIRA92 PTIEQMKDVY102 IVQDLMETDL112 YKLLKTQHLS 122 NDHICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTDL163 KICDFGLARV 173 ADPDHDHTGF183 LTEYVATRWY193 RAPEIMLNSK203 GYTKSIDIWS213 VGCILAEMLS 223 NRPIFPGKHY233 LDQLNHILGI243 LGSPSQEDLN253 CIINLKARNY263 LLSLPHKNKV 273 PWNRLFPNAD283 SKALDLLDKM293 LTFNPHKRIE303 VEQALAHPYL313 EQYYDPSDEP 323 IAEAPFKFLP339 KEKLKELIFE349 ETARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AOA Covalent and non-covalent inhibitor of ERK2 (two sites) | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AOB Specific covalent inhibitor(12) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [19] |
| PDB Sequence |
VFDVGPRYTN
27 GMVCSAYDNV46 NKVRVAIKKI56 SPFEHQTYCQ66 RTLREIKILL76 RFRHENIIGI 86 NDIIRAPTIE96 QMKDVYIVQD106 LMETDLYKLL116 KTQHLSNDHI126 CYFLYQILRG 136 LKYIHSANVL146 HRDLKPSNLL156 LNTTDLKICD167 FGLARVADPD177 HDHTGFLTEY 187 VATRWYRAPE197 IMLNSKGYTK207 SIDIWSVGCI217 LAEMLSNRPI227 FPGKHYLDQL 237 NHILGILGSP247 SQEDLNCIIN257 LKARNYLLSL267 PHKNKVPWNR277 LFPNADSKAL 287 DLLDKMLTFN297 PHKRIEVEQA307 LAHPYLEQYY317 DPSDEPIAEA327 PFPKEKLKEL 346 IFEETARFQP356
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AOC Specific covalent inhibitor of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFKFD332 MELDDLPKEK342 LKELIFEETA352 RFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:201 or .A:250 or .A:251 or .A:252 or .A:253 or .A:255 or .A:256 or .A:297 or .A:299 or .A:300; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU109
3.486
THR110
4.578
LEU115
4.265
HIS125
3.838
TYR128
3.366
PHE129
3.494
GLN132
3.072
LEU157
3.906
ASN158
2.968
THR159
3.384
THR160
1.315
ASP162
1.333
|
|||||
| PDB ID: 8AOD Specific covalent inhibitor(14) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPTY64 CQRTLREIKI 74 LLRFRHENII84 GINDIIRAPT94 IEQMKDVYIV104 QDLMETDLYK114 LLKTQHLSND 124 HICYFLYQIL134 RGLKYIHSAN144 VLHRDLKPSN154 LLLNTTDLKI165 CDFGLARVAD 175 PDHDHTGFLT185 EYVATRWYRA195 PEIMLNSKGY205 TKSIDIWSVG215 CILAEMLSNR 225 PIFPGKHYLD235 QLNHILGILG245 SPSQEDLNCI255 INLKARNYLL265 SLPHKNKVPW 275 NRLFPNADSK285 ALDLLDKMLT295 FNPHKRIEVE305 QALAHPYLEQ315 YYDPSDEPIA 325 EAPFKFPKEK342 LKELIFEETA352 RFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7NR8 Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [22] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6G93 Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [23] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 LDDLPKEKLK344 ELIFEETARF354 QPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6G9H Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [23] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 LDDLPKEKLK344 ELIFEETARF354 QPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6G8X Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [23] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFLP339 KEKLKELIFE349 ETARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6G9N Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [23] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKM333 ELDDLPKEKL343 KELIFEETAR353 FQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7AUV The structure of ERK2 in complex with dual inhibitor ASTX029 | ||||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [24] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7NQW Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [22] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7NR5 Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [22] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFLD336 DLPKEKLKEL346 IFEETARFQP356 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 5LCJ In-Gel Activity-Based Protein Profiling of a Clickable Covalent Erk 1/2 Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [3] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DELDDLPKEK342 LKELIFEETA352 RFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AO3 Specific covalent inhibitor of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHIYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFKPK340 EKLKELIFEE350 TARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:123 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:283 or .A:312 or .A:313 or .A:315 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU109
3.782
THR110
4.352
LEU115
4.059
ASN123
2.907
ASP124
3.565
HIS125
3.261
ILE126
1.309
TYR128
1.333
PHE129
3.402
LEU130
3.419
TYR131
2.906
GLN132
2.996
|
|||||
| PDB ID: 6G91 Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [23] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIC127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTDLKICDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNCIINL258 KARNYLLSLP 268 HKNKVPWNRL278 FPNADSKALD288 LLDKMLTFNP298 HKRIEVEQAL308 AHPYLEQYYD 318 PSDEPIAEAP328 FLDDLPKEKL343 KELIFEETAR353 FQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6G9D Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [23] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIC127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTDLKICDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNCIINL258 KARNYLLSLP 268 HKNKVPWNRL278 FPNADSKALD288 LLDKMLTFNP298 HKRIEVEQAL308 AHPYLEQYYD 318 PSDEPIAEAP328 FELDDLPKEK342 LKELIFEETA352 RFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AO2 Specific covalent inhibitor (3) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [19] |
| PDB Sequence |
MVRGQVFDVG
22 PRYTNLSYIG32 EGAYGMVCSA42 YDNVNKVRVA52 IKKISPFEHQ62 TYCQRTLREI 72 KILLRFRHEN82 IIGINDIIRA92 PTIEQMKDVY102 IVQDLMETDL112 YKLLKTQHLS 122 NDHICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTDL163 KICDFGLARV 173 ADPDHDHTGF183 LTEYVATRWY193 RAPEIMLNSK203 GYTKSIDIWS213 VGCILAEMLS 223 NRPIFPGKHY233 LDQLNHILGI243 LGSPSQEDLN253 CIINLKARNY263 LLSLPHKNKV 273 PWNRLFPNAD283 SKALDLLDKM293 LTFNPHKRIE303 VEQALAHPYL313 EQYYDPSDEP 323 IAEAPFELDD337 LPKEKLKELI347 FEETARFQPG357
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AO6 electrophilic inhibitor (7) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHIYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFLPK340 EKLKELIFEE350 TARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:123 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:283 or .A:312 or .A:313 or .A:315 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU109
3.732
THR110
4.208
LEU115
4.044
ASN123
2.923
ASP124
3.605
HIS125
3.244
ILE126
1.321
TYR128
1.343
PHE129
3.429
LEU130
3.459
TYR131
2.924
GLN132
2.981
|
|||||
| PDB ID: 6GE0 Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [23] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHIYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFKFD332 LDDLPKEKLK344 ELIFEETARF354 QPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:123 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:283 or .A:312 or .A:313 or .A:315 or .A:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU109
4.057
THR110
4.728
LEU115
4.084
ASN123
2.762
ASP124
3.591
HIS125
3.231
ILE126
1.338
TYR128
1.325
PHE129
3.414
LEU130
3.466
TYR131
2.950
GLN132
3.028
|
|||||
| PDB ID: 6GJB Erk2 signalling protein | ||||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [21] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIC127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTDLKICDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNCIINL258 KARNYLLSLP 268 HKNKVPWNRL278 FPNADSKALD288 LLDKMLTFNP298 HKRIEVEQAL308 AHPYLEQYYD 318 PSDEPIAEAP328 FKFELDDLPK340 EKLKELIFEE350 TARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 8AO4 Specific covalent inhibitor (5) of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [19] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHIYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFKPK340 EKLKELIFEE350 TARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:123 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:283 or .A:312 or .A:313 or .A:315 or .A:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU109
3.531
THR110
4.451
LEU115
4.101
ASN123
2.779
ASP124
3.550
HIS125
3.259
ILE126
1.324
TYR128
1.325
PHE129
3.417
LEU130
3.495
TYR131
2.904
GLN132
3.005
|
|||||
| PDB ID: 6Q7K ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [20] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIC127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTDLKICDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNCIINL258 KARNYLLSLP 268 HKNKVPWNRL278 FPNADSKALD288 LLDKMLTFNP298 HKRIEVEQAL308 AHPYLEQYYD 318 PSDEPIAEAP328 FKFDMLPKEK342 LKELIFEETA352 RFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6QAW ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [20] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHIYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFPKE341 KLKELIFEET351 ARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:123 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:283 or .A:285 or .A:311 or .A:312 or .A:313 or .A:315 or .A:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU109
3.758
THR110
4.432
LEU115
4.131
ASN123
3.028
ASP124
3.549
HIS125
3.240
ILE126
1.326
TYR128
1.344
PHE129
3.402
LEU130
3.469
TYR131
2.878
GLN132
3.007
LEU157
4.034
|
|||||
| PDB ID: 6G9M Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [23] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFEL335 DDLPKEKLKE345 LIFEETARFQ355 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6GDQ Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [23] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 PKEKLKELIF348 EETARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6G97 Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [23] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 ELDDLPKEKL343 KELIFEETAR353 FQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7NR3 Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [22] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFPK340 EKLKELIFEE350 TARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6G9A Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [23] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIC127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTDLKICDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNCIINL258 KARNYLLSLP 268 HKNKVPWNRL278 FPNADSKALD288 LLDKMLTFNP298 HKRIEVEQAL308 AHPYLEQYYD 318 PSDEPIAEAP328 FLPKEKLKEL346 IFEETARFQP356 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6GDM Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [23] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYQRT 68 LREIKILLRF78 RHENIIGIND88 IIRAPTIEQM98 KDVYIVQDLM108 ETDLYKLLKT 118 QHLSNDHICY128 FLYQILRGLK138 YIHSANVLHR148 DLKPSNLLLN158 TTDLKIDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DDLPKEKLKE345 LIFEETARFQ355 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:84 or .A:109 or .A:110 or .A:111 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:147 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:164 or .A:165 or .A:167 or .A:168 or .A:201 or .A:250 or .A:251 or .A:252 or .A:253 or .A:255 or .A:256 or .A:297 or .A:299 or .A:300 or .A:340 or .A:343 or .A:344 or .A:347; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO58
3.306
PHE59
2.602
GLU60
4.162
HIS61
3.485
GLN62
3.857
THR63
3.330
TYR64
1.324
GLN66
1.332
ARG67
3.345
THR68
3.338
LEU69
2.831
ARG70
4.996
ILE84
3.761
GLU109
3.630
THR110
4.879
ASP111
3.289
LEU115
4.282
HIS125
3.763
TYR128
3.229
PHE129
3.533
GLN132
3.064
HIS147
3.030
SER153
2.570
ASN154
3.028
LEU155
4.200
LEU156
3.357
LEU157
4.138
ASN158
2.996
THR159
3.407
THR160
1.323
ASP162
1.331
LEU163
3.562
LYS164
3.562
ILE165
1.332
ASP167
1.316
PHE168
4.105
ASN201
4.700
GLU250
3.240
ASP251
3.399
LEU252
3.162
ASN253
1.330
ILE255
1.335
ILE256
3.320
ASN297
3.347
HIS299
3.246
LYS300
4.695
LYS340
3.001
LEU343
3.918
LYS344
3.619
ILE347
3.809
|
|||||
| PDB ID: 7NR9 Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [22] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKE341 KLKELIFEET351 ARFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6G9K Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [23] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHIYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFKFE334 LDDLPKEKLK344 ELIFEETARF354 QPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:123 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:283 or .A:312 or .A:313 or .A:315 or .A:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU109
3.800
THR110
4.641
LEU115
4.090
ASN123
3.009
ASP124
3.625
HIS125
3.261
ILE126
1.352
TYR128
1.324
PHE129
3.427
LEU130
3.549
TYR131
2.881
GLN132
2.982
|
|||||
| PDB ID: 7NQQ Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [22] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DDLPKEKLKE345 LIFEETARFQ355 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6RQ4 Inhibitor of ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [25] |
| PDB Sequence |
FDVGPRYTNL
28 SYIGEGAYGM38 VCSAYDNVNK48 VRVAIKKISP58 FEHQTYCQRT68 LREIKILLRF 78 RHENIIGIND88 IIRAPTIEQM98 KDVYIVQDLM108 ETDLYKLLKT118 QHLSNDHICY 128 FLYQILRGLK138 YIHSANVLHR148 DLKPSNLLLN158 TTDLKICDFG169 LARVADPDHD 179 HTGFLTEYVA189 TRWYRAPEIM199 LNSKGYTKSI209 DIWSVGCILA219 EMLSNRPIFP 229 GKHYLDQLNH239 ILGILGSPSQ249 EDLNCIINLK259 ARNYLLSLPH269 KNKVPWNRLF 279 PNADSKALDL289 LDKMLTFNPH299 KRIEVEQALA309 HPYLEQYYDP319 SDEPIAEAPF 329 KFPKEKLKEL346 IFEETARFQP356 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6G9J Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [23] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIY128 FLYQILRGLK138 YIHSANVLHR148 DLKPSNLLLN158 TTDLKIDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 FDMELDDLPK340 EKLKELIFEE350 TARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:84 or .A:109 or .A:110 or .A:111 or .A:115 or .A:122 or .A:123 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:147 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163 or .A:164 or .A:165 or .A:167 or .A:168 or .A:283 or .A:312 or .A:313 or .A:315 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE84
3.664
GLU109
4.080
THR110
4.732
ASP111
4.693
LEU115
4.096
SER122
4.993
ASN123
2.819
ASP124
3.577
HIS125
3.245
ILE126
1.336
TYR128
1.329
PHE129
3.442
LEU130
3.539
TYR131
2.925
GLN132
3.012
HIS147
3.049
SER153
2.715
ASN154
2.928
|
|||||
| PDB ID: 6G92 Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | ||||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [23] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIC127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTDLKICDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNCIINL258 KARNYLLSLP 268 HKNKVPWNRL278 FPNADSKALD288 LLDKMLTFNP298 HKRIEVEQAL308 AHPYLEQYYD 318 PSDEPIAEAP328 FDDLPKEKLK344 ELIFEETARF354 QPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6QAG ERK2 mini-fragment binding | ||||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [20] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKL338 PKEKLKELIF348 EETARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:109 or .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4ZZN Human ERK2 in complex with an inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [26] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNLNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKICDFGLA 169 RVADPDHDHT179 GFLTEYVATR189 WYRAPEIMLN199 SKGYTKSIDI209 WSVGCILAEM 219 LSNRPIFPGK229 HYLDQLNHIL239 GILGSPSQED249 LNCIINLKAR259 NYLLSLPHKN 269 KVPWNRLFPN279 ADSKALDLLD289 KMLTFNPHKR299 IEVEQALAHP309 YLEQYYDPSD 319 EPIAEAPFDD335 LPKEKLKELI345 FEETARFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:107 or .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4ZZO Human ERK2 in complex with an irreversible inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [26] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNLNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKD336 DLPKEKLKEL346 IFEETARFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4ZZM Human ERK2 in complex with an irreversible inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [26] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNLNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:110 or .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6DMG A multiconformer ligand model of EK6 bound to ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [27] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 DLKICDFGLA 169 RVADPDHDHT179 GFLTEYVATR189 WYRAPEIMLN199 SKGYTKSIDI209 WSVGCILAEM 219 LSNRPIFPGK229 HYLDQLNHIL239 GILGSPSQED249 LNCIINLKAR259 NYLLSLPHKN 269 KVPWNRLFPN279 ADSKALDLLD289 KMLTFNPHKR299 IEVEQALAHP309 YLEQYYDPSD 319 EPIAEAPFKF329 DMELDDLPKE339 KLKELIFEET349 ARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:108 or .A:113 or .A:123 or .A:126 or .A:127 or .A:130 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:161; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 1PME STRUCTURE OF PENTA MUTANT HUMAN ERK2 MAP KINASE COMPLEXED WITH A SPECIFIC INHIBITOR OF HUMAN P38 MAP KINASE | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [28] |
| PDB Sequence |
GQVFDVGPRY
25 TNLSYIGYGM38 VCSAYDNVNK48 VRVAIKKISP58 FEHQTYCQRT68 LREIKILLRF 78 RHENIIGIND88 IIRAPTIEQM98 KDVYLVTHLM108 GADLYKLLKT118 QHLSNDHICY 128 FLYQILRGLK138 YIHSANVLHR148 DLKPSNLLLN158 TTDLKICDFG169 LARVADPDHD 179 HTGFLTEYVA189 TRWYRAPEIM199 LNSKGYTKSI209 DIWSVGCILA219 EMLSNRPIFP 229 GKHYLDQLNH239 ILGILGSPSQ249 EDLNCIINLK259 ARNYLLSLPH269 KNKVPWNRLF 279 PNADSKALDL289 LDKMLTFNPH299 KRIEVEQALA309 HPYLEQYYDP319 SDEPIAEAPF 329 LPKEKLKELI347 FEETARFQPG357 YRS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 5NHF Human Erk2 with an Erk1/2 inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [29] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNLNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDHICYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFKFD332 DLPKEKLKEL346 IFEETARFQ
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Click to Show 3D Structure of This Binding Site
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| PDB ID: 5NGU Human Erk2 with an Erk1/2 inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [29] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNLNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DLPKEKLKEL346 IFEETARFQ
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:115 or .A:125 or .A:128 or .A:129 or .A:132 or .A:157 or .A:158 or .A:159 or .A:160 or .A:162 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Norathyriol suppresses skin cancers induced by solar ultraviolet radiation by targeting ERK kinases. Cancer Res. 2012 Jan 1;72(1):260-70. | ||||
| REF 2 | Caffeic acid directly targets ERK1/2 to attenuate solar UV-induced skin carcinogenesis. Cancer Prev Res (Phila). 2014 Oct;7(10):1056-66. | ||||
| REF 3 | In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor. Mol Biosyst. 2016 Aug 16;12(9):2867-74. | ||||
| REF 4 | Crystal Structure of the ERK2 complexed with E94 | ||||
| REF 5 | Crystal Structure of the ERK2 complexed with EK4 | ||||
| REF 6 | Crystal Structure of the ERK2 complexed with EK2 | ||||
| REF 7 | Crystal Structure of the ERK2 complexed with EK5 | ||||
| REF 8 | Crystal Structure of the ERK2 complexed with E63 | ||||
| REF 9 | Crystal Structure of the ERK2 complexed with EK0 | ||||
| REF 10 | A natural small molecule, catechol, induces c-Myc degradation by directly targeting ERK2 in lung cancer. Oncotarget. 2016 Jun 7;7(23):35001-14. | ||||
| REF 11 | Crystal Structure of the ERK2 complexed with EK3 | ||||
| REF 12 | Crystal Structure of the ERK2 complexed with E71 | ||||
| REF 13 | Crystal Structure of the ERK2 complexed with E75 | ||||
| REF 14 | Crystal Structure of the ERK2 complexed with EK6 | ||||
| REF 15 | Crystal Structure of the ERK2 complexed with E28 | ||||
| REF 16 | Crystal Structure of the ERK2 complexed with EK9 | ||||
| REF 17 | Crystal Structure of the ERK2 complexed with EK7 | ||||
| REF 18 | Multiple phytochemicals at low doses accumulatively inhibit one key protein in cancers | ||||
| REF 19 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J Med Chem. 2022 Sep 22;65(18):12319-12333. | ||||
| REF 20 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today. 2019 May;24(5):1081-1086. | ||||
| REF 21 | Quantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe. Chem Sci. 2018 Sep 17;9(45):8608-8618. | ||||
| REF 22 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J Med Chem. 2021 Aug 26;64(16):12286-12303. | ||||
| REF 23 | Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J Med Chem. 2018 Jun 14;61(11):4978-4992. | ||||
| REF 24 | ASTX029, a Novel Dual-mechanism ERK Inhibitor, Modulates Both the Phosphorylation and Catalytic Activity of ERK. Mol Cancer Ther. 2021 Oct;20(10):1757-1768. | ||||
| REF 25 | Dual-Mechanism ERK1/2 Inhibitors Exploit a Distinct Binding Mode to Block Phosphorylation and Nuclear Accumulation of ERK1/2. Mol Cancer Ther. 2020 Feb;19(2):525-539. | ||||
| REF 26 | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of ERK1/2. J Med Chem. 2015 Jun 11;58(11):4790-801. | ||||
| REF 27 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J Med Chem. 2018 Dec 27;61(24):11183-11198. | ||||
| REF 28 | A single amino acid substitution makes ERK2 susceptible to pyridinyl imidazole inhibitors of p38 MAP kinase. Protein Sci. 1998 Nov;7(11):2249-55. | ||||
| REF 29 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J Med Chem. 2017 Apr 27;60(8):3438-3450. | ||||
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