Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Caffeic acid | Ligand Info | |||||
| Structure Description | Complex of ERK2 with caffeic acid | PDB:4N0S | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| 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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| Ligand Name: BVD-523 | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6GDQ | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [2] |
| 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
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ILE31
3.040
GLU33
3.043
GLY34
3.473
ALA35
4.250
TYR36
3.223
GLY37
2.806
MET38
2.953
VAL39
2.895
ALA52
3.128
LYS54
2.917
LYS55
3.590
ILE56
4.782
ILE84
3.937
GLN105
3.186
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| Ligand Name: GDC-0994 | Ligand Info | |||||
| Structure Description | Crystal Structure of ERK2 in complex with compound 22 | PDB:5K4I | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [3] |
| PDB Sequence |
AGPEMVRGQV
18 FDVGPRYTNL28 SYIGEGAYGM38 VCSAYDNVNK48 VRVAIKKISP58 FEHQTYCQRT 68 LREIKILLRF78 RHENIIGIND88 IIRAPTIEQM98 KDVYIVQDLM108 ETDLYKLLKT 118 QHLSNDHICY128 FLYQILRGLK138 YIHSANVLHR148 DLKPSNLLLN158 TTCDLKICDF 168 GLARVADTRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML222 SNRPIFPGKH 232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK272 VPWNRLFPNA 282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE322 PIAEAPFKFD 332 MELDDLPKEK342 LKELIFEETA352 RFQPGY
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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 .6QB or .6QB2 or .6QB3 or :36QB;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
3.628
GLY32
3.622
GLU33
3.272
GLY34
3.263
ALA35
4.868
TYR36
4.690
GLY37
3.037
MET38
3.551
VAL39
3.419
ALA52
3.279
LYS54
3.229
LYS55
4.898
GLU71
4.109
ILE84
4.575
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: LY3214996 | Ligand Info | |||||
| Structure Description | Inhibitor of ERK2 | PDB:6RQ4 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [4] |
| 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
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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 .KE8 or .KE82 or .KE83 or :3KE8;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:56 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
2.996
GLY32
4.061
GLU33
2.987
GLY34
2.948
ALA35
3.691
TYR36
2.580
GLY37
2.502
MET38
3.591
VAL39
2.993
ALA52
3.352
LYS54
3.225
ILE56
4.141
GLU71
3.990
ILE84
3.891
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| Ligand Name: Catechol | Ligand Info | |||||
| Structure Description | Complex of ERK2 with catechol | PDB:4ZXT | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| 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 .CAQ or .CAQ2 or .CAQ3 or :3CAQ;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:114 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SCH772984 | Ligand Info | |||||
| Structure Description | Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | PDB:4QTA | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [6] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADTRWY193 RAPEIMLNSK203 GYTKSIDIWS213 VGCILAEMLS223 NRPIFPGKHY 233 LDQLNHILGI243 LGSPSQEDLN253 CIINLKARNY263 LLSLPHKNKV273 PWNRLFPNAD 283 SKALDLLDKM293 LTFNPHKRIE303 VEQALAHPYL313 EQYYDPSDEP323 IAEAPFKFDM 333 ELDDLPKEKL343 KELIFEETAR353 FQPGY
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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 .38Z or .38Z2 or .38Z3 or :338Z;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:57 or .A:58 or .A:64 or .A:67 or .A:68 or .A:71 or .A:84 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
3.658
ALA35
3.062
TYR36
3.452
VAL39
4.383
ALA52
3.430
LYS54
2.909
ILE56
3.544
SER57
4.031
PRO58
3.967
TYR64
3.255
ARG67
3.671
THR68
3.478
GLU71
3.498
ILE84
4.150
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| Ligand Name: VTX-11e | Ligand Info | |||||
| Structure Description | Structure of ERK2 in complex with VTX-11e, 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-METHYLPYRIMIDIN-4-YL}-N-[(1S)-1-(3-CHLOROPHENYL)-2-HYDROXYETHYL]-1H-PYRROLE-2-CARBOXAMIDE | PDB:4QTE | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [6] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 CDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 FDMELDDLPK340 EKLKELIFEE350 TARFQPGY
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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 .390 or .3902 or .3903 or :3390;style chemicals stick;color identity;select .A:31 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:56 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
3.514
GLU33
3.747
GLY34
3.449
ALA35
3.871
TYR36
3.439
GLY37
3.531
MET38
3.667
VAL39
3.388
ALA52
3.413
LYS54
3.121
LYS55
4.171
ILE56
3.913
GLU71
4.884
ILE84
4.152
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Crystal structure of human ERK2 complexed with a MAPK docking peptide | PDB:2Y9Q | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [7] |
| PDB Sequence |
AGPEMVRGQV
18 FDVGPRYTNL28 SYIGEGAYGM38 VCSAYDNVNK48 VRVAIKKISP58 FEHQTYCQRT 68 LREIKILLRF78 RHENIIGIND88 IIRAPTIEQM98 KDVYIVQDLM108 ETDLYKLLKT 118 QHLSNDHICY128 FLYQILRGLK138 YIHSANVLHR148 DLKPSNLLLN158 TTCDLKICDF 168 GLARVADPDH178 DHTGFLTEYV188 ATRWYRAPEI198 MLNSKGYTKS208 IDIWSVGCIL 218 AEMLSNRPIF228 PGKHYLDQLN238 HILGILGSPS248 QEDLNCIINL258 KARNYLLSLP 268 HKNKVPWNRL278 FPNADSKALD288 LLDKMLTFNP298 HKRIEVEQAL308 AHPYLEQYYD 318 PSDEPIAEAP328 FKFDMELDDL338 PKEKLKELIF348 EETARFQPGY358 |
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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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:39 or .A:52 or .A:54 or .A:56 or .A:67 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:114 or .A:149 or .A:151 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
4.244
GLY32
4.883
GLU33
4.285
GLY34
3.043
ALA35
2.775
TYR36
2.866
GLY37
2.763
VAL39
3.362
ALA52
3.483
LYS54
2.773
ILE56
4.808
ARG67
3.444
GLU71
4.486
ILE84
4.002
GLN105
3.018
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-betagamma-meATP | Ligand Info | |||||
| Structure Description | Phospho-ERK2 bound to AMP-PCP | PDB:5V60 | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [8] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADPDHD179 HTGFLEVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGY
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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 .ACP or .ACP2 or .ACP3 or :3ACP;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:37 or .A:39 or .A:52 or .A:54 or .A:67 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:114 or .A:149 or .A:151 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
3.412
GLY32
4.086
GLU33
3.574
GLY34
3.522
ALA35
4.463
GLY37
4.581
VAL39
3.558
ALA52
3.352
LYS54
2.802
ARG67
4.609
GLU71
4.979
ILE84
3.926
GLN105
3.807
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Structure of the complex between ERK2 phosphomimetic mutant and PEA-15 | PDB:4IZ5 | ||||
| Method | X-ray diffraction | Resolution | 3.19 Å | Mutation | Yes | [9] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 CDLKICDFGL 170 ARVADPDHDH180 TGFLEEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 FDMELDDLPK340 EKLKELIFEE350 TARFQPG
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:67 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:114 or .A:151 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
3.923
GLY32
4.376
GLU33
3.929
GLY34
3.080
ALA35
2.443
TYR36
4.205
VAL39
3.240
ALA52
3.403
LYS54
2.973
ARG67
4.789
ILE84
4.099
GLN105
3.888
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| Ligand Name: S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor of ERK2 | PDB:8AOJ | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [10] |
| 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
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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: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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-aminopyridine | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6QA1 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [11] |
| 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
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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 .HVK or .HVK2 or .HVK3 or :3HVK;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:53 or .A:54 or .A:71 or .A:84 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:122 or .A:124 or .A:125 or .A:128 or .A:138 or .A:141 or .A:142 or .A:156 or .A:196 or .A:197 or .A:200 or .A:201 or .A:207 or .A:235 or .A:238 or .A:239 or .A:241 or .A:242 or .A:251 or .A:252 or .A:254 or .A:255 or .A:267 or .A:268 or .A:269 or .A:270 or .A:296 or .A:297 or .A:298 or .A:299 or .A:305 or .A:316 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
3.797
VAL39
2.876
ALA52
3.106
ILE53
3.180
LYS54
3.157
GLU71
4.676
ILE84
3.659
ILE103
2.689
VAL104
4.003
GLN105
2.238
ASP106
2.098
LEU107
3.348
MET108
2.648
GLU109
4.584
SER122
3.591
ASP124
2.696
HIS125
2.863
TYR128
3.232
LYS138
3.792
HIS141
4.964
SER142
3.793
LEU156
3.675
PRO196
4.574
GLU197
2.897
LEU200
3.390
ASN201
2.734
LYS207
4.947
ASP235
2.019
ASN238
2.334
HIS239
3.317
LEU241
2.880
GLY242
3.179
ASP251
3.164
LEU252
4.966
CYS254
2.582
ILE255
3.636
LEU267
3.655
PRO268
2.052
HIS269
4.038
LYS270
3.783
PHE296
3.402
ASN297
2.962
PRO298
3.746
HIS299
3.118
GLU305
1.855
TYR316
2.954
ILE324
3.076
|
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| Ligand Name: SCH772984 | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6GDM | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [2] |
| 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
|
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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 .F3Z or .F3Z2 or .F3Z3 or :3F3Z;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:57 or .A:58 or .A:60 or .A:64 or .A:67 or .A:68 or .A:69 or .A:71 or .A:84 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.607
ALA35
2.816
TYR36
2.799
VAL39
3.334
ALA52
3.340
LYS54
2.830
ILE56
2.959
SER57
3.374
PRO58
3.456
GLU60
3.767
TYR64
3.304
ARG67
2.577
THR68
2.510
LEU69
4.978
GLU71
3.086
|
|||||
| Ligand Name: 5'-iodotubercidin | Ligand Info | |||||
| Structure Description | Crystal structure of ERK2 with an allosteric inhibitor | PDB:7W5O | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [12] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDICYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTC161 DLKICDFGLA 171 RVADPDHDHT181 GFLTEYVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
|
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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 .5ID or .5ID2 or .5ID3 or :35ID;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: FR-180204 | Ligand Info | |||||
| Structure Description | Phospho-ERK2 bound to bivalent inhibitor SBP3 | PDB:5V62 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADPDHD179 HTGFLEVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FRZ or .FRZ2 or .FRZ3 or :3FRZ;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:53 or .A:54 or .A:71 or .A:84 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Phospho-ERK2 bound to bivalent inhibitor SBP3 | PDB:5V62 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADPDHD179 HTGFLEVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:66 or .A:70 or .A:148 or .A:172 or .A:183 or .A:184 or .A:186 or .A:188 or .A:202 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Phospho-ERK2 bound to bivalent inhibitor SBP3 | PDB:5V62 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADPDHD179 HTGFLEVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:186 or .A:188 or .A:189 or .A:191 or .A:194 or .A:198 or .A:202 or .A:232 or .A:233; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Zoxazolamine | Ligand Info | |||||
| Structure Description | Crystal Structure of ERKs in complex with 5-chlorobenzo[d]oxazol-2-amine | PDB:4QP2 | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [13] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHYV188 ATRWYRAPEI198 MLNYTKSIDI211 WSVGCILAEM221 LSNRPIFPGK 231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN271 KVPWNRLFPN 281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD321 EPIAEAPFKF 331 LDDLPKEKLK344 ELIFEETARF354 QPGYRS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .36R or .36R2 or .36R3 or :336R;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:114 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Norathyriol | Ligand Info | |||||
| Structure Description | Complex of ERK2 with norathyriol | PDB:3SA0 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [14] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NRA or .NRA2 or .NRA3 or :3NRA;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:114 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide | Ligand Info | |||||
| Structure Description | A Clickable Covalent ERK 1/2 Inhibitor | PDB:5LCK | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [15] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6TT or .6TT2 or .6TT3 or :36TT;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.090
GLY32
3.120
GLU33
3.092
GLY34
3.888
VAL39
2.971
ALA52
3.169
LYS54
4.493
GLU71
4.805
ILE84
3.992
GLN105
3.234
ASP106
2.362
|
|||||
| Ligand Name: 4-(3-Chlorophenyl)-5-{2-[(3-Hydroxyphenyl)amino]pyrimidin-4-Yl}-2-{[2-(Piperidin-1-Yl)ethyl]amino}thiophene-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with E94 | PDB:4FV7 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [16] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E94 or .E942 or .E943 or :3E94;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:34 or .A:37 or .A:50 or .A:51 or .A:52 or .A:69 or .A:73 or .A:82 or .A:101 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
2.979
GLY30
3.278
GLU31
2.421
GLY32
3.760
TYR34
4.969
VAL37
3.079
ALA50
2.701
ILE51
3.139
LYS52
3.125
GLU69
3.306
LEU73
3.601
ILE82
3.039
ILE101
2.595
VAL102
3.874
|
|||||
| Ligand Name: N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-{4-[3-(Trifluoromethyl)phenyl]-1h-Pyrazol-5-Yl}-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with EK4 | PDB:4FV1 | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EK4 or .EK42 or .EK43 or :3EK4;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.701
GLY30
3.246
GLU31
3.765
GLY32
3.549
ALA33
4.415
TYR34
2.698
GLY35
2.588
MET36
4.208
VAL37
3.086
ALA50
3.304
LYS52
2.788
GLU69
4.402
ILE82
3.289
|
|||||
| Ligand Name: 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 | PDB:4G6N | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [18] |
| 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 .EK0 or .EK02 or .EK03 or :3EK0;style chemicals stick;color identity;select .A:29 or .A:37 or .A:50 or .A:52 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:154 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[4-(3-Chlorophenyl)-1h-Pyrazol-5-Yl]-N-(2,3-Dihydro-1-Benzofuran-5-Ylmethyl)-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with EK5 | PDB:4FV2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [19] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EK5 or .EK52 or .EK53 or :3EK5;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.500
GLY30
3.371
GLU31
3.532
GLY32
3.367
ALA33
3.432
TYR34
3.124
GLY35
2.967
MET36
4.081
VAL37
2.928
ALA50
3.146
LYS52
2.735
ILE54
3.132
GLU69
4.345
|
|||||
| Ligand Name: 6-({4-[(3-Cyclopropyl-1h-Pyrazol-5-Yl)amino]-5-(Phenylamino)pyrimidin-2-Yl}amino)-1,2-Dihydro-3h-Indazol-3-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with E63 | PDB:4FV8 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [20] |
| 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 .E63 or .E632 or .E633 or :3E63;style chemicals stick;color identity;select .A:28 or .A:29 or .A:37 or .A:50 or .A:51 or .A:52 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:153 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR28
4.679
ILE29
3.333
VAL37
3.024
ALA50
3.238
ILE51
4.988
LYS52
3.538
ILE82
3.865
GLN103
2.585
ASP104
2.734
LEU105
2.772
MET106
1.844
|
|||||
| Ligand Name: {4-[4-(3,5-Dichlorophenyl)-1h-Pyrazol-5-Yl]-1h-Pyrrol-2-Yl}(Morpholin-4-Yl)methanone | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with EK2 | PDB:4FUY | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [21] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EK2 or .EK22 or .EK23 or :3EK2;style chemicals stick;color identity;select .A:29 or .A:32 or .A:33 or .A:37 or .A:50 or .A:51 or .A:52 or .A:69 or .A:73 or .A:101 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:154 or .A:155; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.136
GLY32
3.568
ALA33
4.447
VAL37
3.107
ALA50
3.063
ILE51
3.569
LYS52
3.088
GLU69
3.853
LEU73
4.570
ILE101
2.895
VAL102
4.188
|
|||||
| Ligand Name: N-Cyclohexyl-4-[3-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with EK3 | PDB:4FV0 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [22] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EK3 or .EK32 or .EK33 or :3EK3;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:37 or .A:50 or .A:52 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:154; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with E71 | PDB:4FV9 | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [23] |
| 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 .E71 or .E712 or .E713 or :3E71;style chemicals stick;color identity;select .A:29 or .A:37 or .A:50 or .A:51 or .A:52 or .A:69 or .A:82 or .A:101 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.909
VAL37
3.112
ALA50
2.703
ILE51
3.109
LYS52
3.100
GLU69
4.379
ILE82
4.014
ILE101
2.401
VAL102
3.693
GLN103
2.338
ASP104
1.927
|
|||||
| Ligand Name: 4-{4-[4-(Aminomethyl)-3-(Trifluoromethyl)phenyl]-1h-Pyrazol-5-Yl}-N-(2,3-Dihydro-1-Benzofuran-5-Ylmethyl)-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 | PDB:4G6O | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [24] |
| 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 .E28 or .E282 or .E283 or :3E28;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:53 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:152 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.671
GLY30
3.131
GLU31
2.659
TYR34
3.149
GLY35
2.645
MET36
3.891
VAL37
3.134
ALA50
3.222
LYS52
2.730
LYS53
3.727
ILE54
3.203
GLU69
4.288
ILE82
3.467
|
|||||
| Ligand Name: Ethyl N-{2-Chloro-4-[5-(5-{[(1s)-1-(3-Chloro-4-Fluorophenyl)-2-Hydroxyethyl]carbamoyl}-1h-Pyrrol-3-Yl)-1h-Pyrazol-4-Yl]benzyl}glycinate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with EK6 | PDB:4FV3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [25] |
| 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 .EK6 or .EK62 or .EK63 or :3EK6;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:109 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.589
GLY30
3.517
GLU31
3.216
GLY32
3.073
ALA33
4.329
TYR34
3.910
GLY35
3.348
MET36
3.770
VAL37
3.527
ALA50
3.437
LYS52
2.794
GLU69
4.296
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Trans-4-{[4-(5-Methyl-3-Phenyl-1,2-Oxazol-4-Yl)pyrimidin-2-Yl]amino}cyclohexanol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with E75 | PDB:4FUX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [26] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E75 or .E752 or .E753 or :3E75;style chemicals stick;color identity;select .A:29 or .A:37 or .A:38 or .A:50 or .A:51 or .A:52 or .A:82 or .A:101 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:154; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-(5-Methyl-2-Phenylpyrimidin-4-Yl)-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with EK9 | PDB:4FV5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [27] |
| 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 .EK9 or .EK92 or .EK93 or :3EK9;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:53 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:147 or .A:149 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.802
GLU31
2.911
GLY32
3.556
ALA33
4.449
TYR34
2.928
GLY35
2.864
MET36
2.974
VAL37
2.909
ALA50
2.966
LYS52
2.750
LYS53
3.798
ILE54
3.078
GLU69
4.602
ILE82
3.487
GLN103
2.701
|
|||||
| Ligand Name: 9-(Dimethylamino)-2-[(3-Hydroxyphenyl)amino]-5,6-Dihydrothieno[3,4-H]quinazoline-7-Carbonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with EK7 | PDB:4FV4 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [28] |
| 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 .EK7 or .EK72 or .EK73 or :3EK7;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:37 or .A:50 or .A:51 or .A:52 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.007
GLY30
3.693
GLU31
4.368
VAL37
3.085
ALA50
3.106
ILE51
4.937
LYS52
3.446
GLU69
4.581
ILE82
3.948
GLN103
2.595
ASP104
2.366
|
|||||
| Ligand Name: N-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-4-(2-{[(2s)-1-Hydroxybutan-2-Yl]amino}-5-Methylpyrimidin-4-Yl)-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ERK2 complexed with E57 | PDB:4FV6 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [29] |
| PDB Sequence |
AGPEMVRGQV
16 FDVGPRYTNL26 SYIGEGAYGM36 VCSAYDNVNK46 VRVAIKKISP56 FEHQTYCQRT 66 LREIKILLRF76 RHENIIGIND86 IIRAPTIEQM96 KDVYIVQDLM106 ETDLYKLLKT 116 QHLSNDHICY126 FLYQILRGLK136 YIHSANVLHR146 DLKPSNLLLN156 TTCDLKICDF 166 GLARVAATRW190 YRAPEIMLNY203 TKSIDIWSVG213 CILAEMLSNR223 PIFPGKHYLD 233 QLNHILGILG243 SPSQEDLNCI253 INLKARNYLL263 SLPHKNKVPW273 NRLFPNADSK 283 ALDLLDKMLT293 FNPHKRIEVE303 QALAHPYLEQ313 YYDPSDEPIA323 EAPFKFDMEL 333 DDLPKEKLKE343 LIFEETARFQ353 PG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E57 or .E572 or .E573 or :3E57;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:53 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:147 or .A:149 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.047
GLY30
4.687
GLU31
2.910
GLY32
3.582
ALA33
4.078
TYR34
3.420
GLY35
2.826
MET36
3.083
VAL37
2.551
ALA50
3.346
LYS52
2.876
LYS53
3.201
ILE54
3.046
GLU69
4.956
ILE82
3.404
|
|||||
| Ligand Name: 4-[3-(Pyridin-4-Yl)-2,4,6,7-Tetrahydro-5h-Pyrazolo[4,3-C]pyridin-5-Yl]pyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | ERK2 complexed with a N-H tetrahydroazaindazole | PDB:5BUJ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [30] |
| PDB Sequence |
AGPEMVRGQV
16 FDVGPRYTNL26 SYIGEGAYGM36 VCSAYDNVNK46 VRVAIKKISP56 FEHQTYCQRT 66 LREIKILLRF76 RHENIIGIND86 IIRAPTIEQM96 KDVYIVQDLM106 ETDLYKLLKT 116 QHLSNDHICY126 FLYQILRGLK136 YIHSANVLHR146 DLKPSNLLLN156 TTCDLKICDF 166 GLARVATRWY191 RAPEIMLNTK205 SIDIWSVGCI215 LAEMLSNRPI225 FPGKHYLDQL 235 NHILGILGSP245 SQEDLNCIIN255 LKARNYLLSL265 PHKNKVPWNR275 LFPNADSKAL 285 DLLDKMLTFN295 PHKRIEVEQA305 LAHPYLEQYY315 DPSDEPIAEA325 PFKFDMELDD 335 LPKEKLKELI345 FEETARFQPG355 Y
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VB or .4VB2 or .4VB3 or :34VB;style chemicals stick;color identity;select .A:29 or .A:34 or .A:37 or .A:50 or .A:52 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-7-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]-3,4-Dihydropyrrolo[1,2-A]pyrazin-1(2h)-One | Ligand Info | |||||
| Structure Description | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase | PDB:5BVD | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [31] |
| PDB Sequence |
AGPEMVRGQV
16 FDVGPRYTNL26 SYIGEGAYGM36 VCSAYDNVNK46 VRVAIKKISP56 FEHQTYCQRT 66 LREIKILLRF76 RHENIIGIND86 IIRAPTIEQM96 KDVYIVQDLM106 ETDLYKLLKT 116 QHLSNDHICY126 FLYQILRGLK136 YIHSANVLHR146 DLKPSNLLLN156 TTCDLKICDF 166 GLARVTRWYR192 APEIMLNTKS206 IDIWSVGCIL216 AEMLSNRPIF226 PGKHYLDQLN 236 HILGILGSPS246 QEDLNCIINL256 KARNYLLSLP266 HKNKVPWNRL276 FPNADSKALD 286 LLDKMLTFNP296 HKRIEVEQAL306 AHPYLEQYYD316 PSDEPIAEAP326 FKFDMELDDL 336 PKEKLKELIF346 EETARFQPGY356
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VF or .4VF2 or .4VF3 or :34VF;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:53 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:149 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.776
GLY30
4.959
GLU31
3.638
GLY32
3.639
ALA33
3.976
TYR34
3.461
GLY35
3.551
MET36
3.693
VAL37
3.359
ALA50
3.417
LYS52
3.055
LYS53
3.919
ILE54
3.810
GLU69
4.997
ILE82
4.563
|
|||||
| Ligand Name: 2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-8-(2-{[(1s,3r)-3-Hydroxycyclopentyl]amino}pyrimidin-4-Yl)-2,3,4,5-Tetrahydro-1h-Pyrrolo[1,2-A][1,4]diazepin-1-One | Ligand Info | |||||
| Structure Description | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase | PDB:5BVF | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [31] |
| PDB Sequence |
AGPEMVRGQV
16 FDVGPRYTNL26 SYIGEGAYGM36 VCSAYDNVNK46 VRVAIKKISP56 FEHQTYCQRT 66 LREIKILLRF76 RHENIIGIND86 IIRAPTIEQM96 KDVYIVQDLM106 ETDLYKLLKT 116 QHLSNDHICY126 FLYQILRGLK136 YIHSANVLHR146 DLKPSNLLLN156 TTCDLKICDF 166 GLARVRWYRA193 PEIMTKSIDI209 WSVGCILAEM219 LSNRPIFPGK229 HYLDQLNHIL 239 GILGSPSQED249 LNCIINLKAR259 NYLLSLPHKN269 KVPWNRLFPN279 ADSKALDLLD 289 KMLTFNPHKR299 IEVEQALAHP309 YLEQYYDPSD319 EPIAEAPFKF329 DMELDDLPKE 339 KLKELIFEET349 ARFQPGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VJ or .4VJ2 or .4VJ3 or :34VJ;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:53 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.837
GLU31
3.922
GLY32
3.585
ALA33
3.896
TYR34
3.444
GLY35
3.561
MET36
3.682
VAL37
3.475
ALA50
3.227
LYS52
2.939
LYS53
3.624
ILE54
4.464
GLU69
4.887
ILE82
4.588
|
|||||
| Ligand Name: 2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-8-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]-2,3,4,5-Tetrahydro-1h-Pyrrolo[1,2-A][1,4]diazepin-1-One | Ligand Info | |||||
| Structure Description | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase | PDB:5BVE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [31] |
| PDB Sequence |
AGPEMVRGQV
16 FDVGPRYTNL26 SYIGEGAYGM36 VCSAYDNVNK46 VRVAIKKISP56 FEHQTYCQRT 66 LREIKILLRF76 RHENIIGIND86 IIRAPTIEQM96 KDVYIVQDLM106 ETDLYKLLKT 116 QHLSNDHICY126 FLYQILRGLK136 YIHSANVLHR146 DLKPSNLLLN156 TTCDLKICDF 166 GLARVTRWYR192 APEIMLNTKS206 IDIWSVGCIL216 AEMLSNRPIF226 PGKHYLDQLN 236 HILGILGSPS246 QEDLNCIINL256 KARNYLLSLP266 HKNKVPWNRL276 FPNADSKALD 286 LLDKMLTFNP296 HKRIEVEQAL306 AHPYLEQYYD316 PSDEPIAEAP326 FKFDMELDDL 336 PKEKLKELIF346 EETARFQPGY356
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VG or .4VG2 or .4VG3 or :34VG;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:53 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.988
GLY30
4.775
GLU31
3.425
GLY32
3.585
ALA33
4.005
TYR34
3.370
GLY35
3.536
MET36
3.574
VAL37
3.559
ALA50
3.392
LYS52
3.096
LYS53
3.693
ILE54
4.457
GLU69
4.927
|
|||||
| Ligand Name: N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of ERK2 covalently bound to SM1-71 | PDB:6G54 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [32] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADPDHD179 HTGFLTEYVA189 TRWYRAPEIM199 LNSKGYTKSI209 DIWSVGCILA 219 EMLSNRPIFP229 GKHYLDQLNH239 ILGILGSPSQ249 EDLNCIINLK259 ARNYLLSLPH 269 KNKVPWNRLF279 PNADSKALDL289 LDKMLTFNPH299 KRIEVEQALA309 HPYLEQYYDP 319 SDEPIAEAPF329 KFDMELDDLP339 KEKLKELIFE349 ETARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6H3 or .6H32 or .6H33 or :36H3;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4-Fluorophenyl)-5-(Pyridin-2-Yl)-4,5,6,7-Tetrahydro-2h-Pyrazolo[4,3-C]pyridine | Ligand Info | |||||
| Structure Description | ERK2 complexed with 2-pyridiyl tetrahydroazaindazole | PDB:5BUI | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [30] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 CDLKICDFGL 168 ARVADPDHDT188 RWYRAPEIML198 NSKGYTKSID208 IWSVGCILAE218 MLSNRPIFPG 228 KHYLDQLNHI238 LGILGSPSQE248 DLNCIINLKA258 RNYLLSLPHK268 NKVPWNRLFP 278 NADSKALDLL288 DKMLTFNPHK298 RIEVEQALAH308 PYLEQYYDPS318 DEPIAEAPFK 328 FDMELDDLPK338 EKLKELIFEE348 TARFQPGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4V9 or .4V92 or .4V93 or :34V9;style chemicals stick;color identity;select .A:29 or .A:34 or .A:37 or .A:50 or .A:52 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Benzyl-4-[3-(Pyridin-4-Yl)-2,4,6,7-Tetrahydro-5h-Pyrazolo[4,3-C]pyridin-5-Yl]pyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | ERK2 complexed with N-benzylpyridone tetrahydroazaindazole | PDB:5BUE | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [30] |
| PDB Sequence |
PEMVRGQVFD
18 VGPRYTNLSY28 IGEGAYGMVC38 SAYDNVNKVR48 VAIKKISPFE58 HQTYCQRTLR 68 EIKILLRFRH78 ENIIGINDII88 RAPTIEQMKD98 VYIVQDLMET108 DLYKLLKTQH 118 LSNDHICYFL128 YQILRGLKYI138 HSANVLHRDL148 KPSNLLLNTT158 CDLKICDFGL 168 ARVATRWYRA193 PEIMLNTKSI207 DIWSVGCILA217 EMLSNRPIFP227 GKHYLDQLNH 237 ILGILGSPSQ247 EDLNCIINLK257 ARNYLLSLPH267 KNKVPWNRLF277 PNADSKALDL 287 LDKMLTFNPH297 KRIEVEQALA307 HPYLEQYYDP317 SDEPIAEAPF327 KFDMELDDLP 337 KEKLKELIFE347 ETARFQPGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4V8 or .4V82 or .4V83 or :34V8;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.489
GLU31
4.537
GLY32
4.027
GLY35
3.712
MET36
4.320
VAL37
3.485
ALA50
3.636
LYS52
2.779
GLU69
4.088
ILE82
4.219
GLN103
3.178
ASP104
2.736
|
|||||
| Ligand Name: 5,7-Dihydroxychromone | Ligand Info | |||||
| Structure Description | Complex of ERK2 with 5,7-dihydroxychromone | PDB:5WP1 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [33] |
| 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 .B7S or .B7S2 or .B7S3 or :3B7S;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:85 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:114 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[2-[2-[2-(2-Acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoic acid | Ligand Info | |||||
| Structure Description | Phospho-ERK2 bound to bivalent inhibitor SBP2 | PDB:5V61 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [8] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADPDHD179 HTGFLEVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .90A or .90A2 or .90A3 or :390A;style chemicals stick;color identity;select .A:31 or .A:52 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:118 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea | Ligand Info | |||||
| Structure Description | Phosphorylated ERK2 in complex with ORF45 | PDB:7OPM | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [34] |
| PDB Sequence |
ASMAAAAAAG
8 AGPEMVRGQV18 FDVGPRYTNL28 SYIGEGAYGM38 VCSAYDNVNK48 VRVAIKKISP 58 FEHQTYCQRT68 LREIKILLRF78 RHENIIGIND88 IIRAPTIEQM98 KDVYIVQDLM 108 ETDLYKLLKT118 QHLSNDHICY128 FLYQILRGLK138 YIHSANVLHR148 DLKPSNLLLN 158 TTCDLKICDF168 GLARVADPDH178 DHTGFLEVAT190 RWYRAPEIML200 NSKGYTKSID 210 IWSVGCILAE220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA 260 RNYLLSLPHK270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH 310 PYLEQYYDPS320 DEPIAEAPFK330 FDMELDDLPK340 EKLKELIFEE350 TARFQPGYRS 360
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .08G or .08G2 or .08G3 or :308G;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide | Ligand Info | |||||
| Structure Description | phosphorylated ERK2 with SCH-CPD336 | PDB:6OPI | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [35] |
| PDB Sequence |
GPEMVRGQVF
17 DVGPRYTNLS27 YIGEGAYGMV37 CSAYDNVNKV47 RVAIKKISPF57 EHQTYCQRTL 67 REIKILLRFR77 HENIIGINDI87 IRAPTIEQMK97 DVYIVQDLME107 TDLYKLLKTQ 117 HLSNDHICYF127 LYQILRGLKY137 IHSANVLHRD147 LKPSNLLLNT157 TCDLKICDFG 167 LARVADPDTR189 WYRAPEIMLN199 KSIDIWSVGC214 ILAEMLSNRP224 IFPGKHYLDQ 234 LNHILGILGS244 PSQEDLNCII254 NLKARNYLLS264 LPHKNKVPWN274 RLFPNADSKA 284 LDLLDKMLTF294 NPHKRIEVEQ304 ALAHPYLEQY314 YDPSDEPIAE324 APFELDDLPK 338 EKLKELIFEE348 TARFQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N0V or .N0V2 or .N0V3 or :3N0V;style chemicals stick;color identity;select .A:29 or .A:33 or .A:34 or .A:37 or .A:50 or .A:52 or .A:54 or .A:55 or .A:56 or .A:62 or .A:65 or .A:66 or .A:69 or .A:82 or .A:101 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:149 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.533
ALA33
3.366
TYR34
3.352
VAL37
4.175
ALA50
3.488
LYS52
2.670
ILE54
3.321
SER55
4.007
PRO56
4.033
TYR62
3.344
ARG65
3.425
THR66
3.703
GLU69
3.224
ILE82
4.107
ILE101
4.939
|
|||||
| Ligand Name: (4S)-2-Imino-4beta-benzylimidazolidine | Ligand Info | |||||
| Structure Description | WT ERK2 with compound 2507-8 | PDB:6NBS | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [36] |
| PDB Sequence |
GPEMVRGQVF
17 DVGPRYTNLS27 YIGEGAYGMV37 CSAYDNLNKV47 RVAIKKISPF57 EHQTYCQRTL 67 REIKILLRFR77 HENIIGINDI87 IRAPTIEQMK97 DVYIVQDLME107 TDLYKLLKTQ 117 HLSNDHICYF127 LYQILRGLKY137 IHSANVLHRD147 LKPSNLLLNT157 TCDLKICDFG 167 LARVADPDHD177 HTGFLTEYVA187 TRWYRAPEIM197 LNSKGYTKSI207 DIWSVGCILA 217 EMLSNRPIFP227 GKHYLDQLNH237 ILGILGSPSQ247 EDLNCIINLK257 ARNYLLSLPH 267 KNKVPWNRLF277 PNADSKALDL287 LDKMLTFNPH297 KRIEVEQALA307 HPYLEQYYDP 317 SDEPIAEAPF327 LDDLPKEKLK342 ELIFEETARF352 QP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KJ7 or .KJ72 or .KJ73 or :3KJ7;style chemicals stick;color identity;select .A:122 or .A:123 or .A:126 or .A:159 or .A:314; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(2S)-2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor of ERK2 | PDB:8AOJ | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [10] |
| 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 .N8L or .N8L2 or .N8L3 or :3N8L;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Hydroxythietane 1,1-dioxide | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6QAL | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [11] |
| 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 .HV2 or .HV22 or .HV23 or :3HV2;style chemicals stick;color identity;select .A:113 or .A:151 or .A:153 or .A:183 or .A:184 or .A:190 or .A:233 or .A:234 or .A:235 or .A:237 or .A:238 or .A:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Pyrazole | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6QA3 | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [11] |
| 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 .PZO or .PZO2 or .PZO3 or :3PZO;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:56 or .A:67 or .A:68 or .A:71 or .A:72 or .A:75 or .A:84 or .A:86 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Azanylpropylideneazanium | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6QAH | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [11] |
| 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 .HVB or .HVB2 or .HVB3 or :3HVB;style chemicals stick;color identity;select .A:54 or .A:105 or .A:111 or .A:120 or .A:121 or .A:122 or .A:123 or .A:126 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167 or .A:221 or .A:222 or .A:223 or .A:224 or .A:281 or .A:282 or .A:283; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS54
4.687
GLN105
4.933
ASP111
2.919
HIS120
2.807
LEU121
2.359
SER122
3.487
ASN123
3.007
ILE126
3.059
SER153
2.001
ASN154
2.778
|
|||||
| Ligand Name: cyclooctyl N-[3-[[4-[5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazol-3-yl]pyridine-2-carbonyl]amino]propyl]carbamate | Ligand Info | |||||
| Structure Description | Erk2 signalling protein | PDB:6GJD | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [37] |
| 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 .F0E or .F0E2 or .F0E3 or :3F0E;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:41 or .A:50 or .A:52 or .A:54 or .A:56 or .A:57 or .A:58 or .A:64 or .A:67 or .A:68 or .A:71 or .A:84 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:159 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.597
ALA35
3.137
TYR36
2.871
VAL39
4.703
SER41
3.846
ARG50
2.898
ALA52
3.257
LYS54
2.898
ILE56
2.952
SER57
4.044
PRO58
3.773
TYR64
2.919
ARG67
2.924
THR68
2.655
GLU71
2.917
ILE84
3.629
|
|||||
| Ligand Name: Thiophen-3-ylmethylazanium | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6QAQ | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [11] |
| 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 .HVQ or .HVQ2 or .HVQ3 or :3HVQ;style chemicals stick;color identity;select .A:54 or .A:56 or .A:67 or .A:68 or .A:71 or .A:72 or .A:75 or .A:86 or .A:103 or .A:105 or .A:124 or .A:125 or .A:128 or .A:160 or .A:167 or .A:168 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1H-indazol-5-ylmethyl)ethenesulfonamide (precursor) | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor (6) of ERK2 | PDB:8AO5 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [10] |
| 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 .N6K or .N6K2 or .N6K3 or :3N6K;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2,3-Dihydropyrido[2,3-b][1,4]oxazin-1-yl)prop-2-en-1-one (precursor) | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor(19) of ERK2 | PDB:8AOI | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| 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 .NX0 or .NX02 or .NX03 or :3NX0;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167 or .A:250 or .A:253 or .A:254 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
|
ILE31
4.844
VAL39
4.096
ALA52
2.894
LYS54
4.969
ILE84
3.347
GLN105
3.343
ASP106
2.354
LEU107
3.540
MET108
3.428
ASP111
4.620
SER153
3.601
|
|||||
| Ligand Name: 2-Hydroxypyridine | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6QA4 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| 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 .HRZ or .HRZ2 or .HRZ3 or :3HRZ;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:56 or .A:67 or .A:68 or .A:71 or .A:72 or .A:75 or .A:84 or .A:86 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:138 or .A:156 or .A:166 or .A:243 or .A:244 or .A:272 or .A:273 or .A:274 or .A:275 or .A:291 or .A:305 or .A:317 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
4.661
VAL39
4.623
ALA52
3.293
LYS54
2.789
ILE56
2.977
ARG67
4.722
THR68
3.770
GLU71
3.140
ILE72
2.866
LEU75
3.262
ILE84
3.563
ILE86
3.601
ILE103
3.378
GLN105
2.536
ASP106
1.857
|
|||||
| Ligand Name: 3-Aminoisoxazole | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6Q7T | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| 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 .HOW or .HOW2 or .HOW3 or :3HOW;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:53 or .A:54 or .A:84 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: n-(5-Methylisoxazol-3-yl)propionamide | Ligand Info | |||||
| Structure Description | Non-specific covalent inhibitor(17) of ERK2 | PDB:8AOG | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| 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 .N29 or .N292 or .N293 or :3N29;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:155 or .A:156 or .A:166 or .A:167 or .A:250 or .A:253 or .A:254 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
|
ILE31
2.953
GLY32
3.240
GLU33
3.499
GLY34
3.619
VAL39
2.865
ALA52
3.594
ILE84
4.218
GLN105
2.982
ASP106
2.464
LEU107
2.870
MET108
2.669
GLU109
2.624
THR110
4.186
ASP111
4.130
|
|||||
| Ligand Name: N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor(18) of ERK2 | PDB:8AOH | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| 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 .N96 or .N962 or .N963 or :3N96;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167 or .A:250 or .A:253 or .A:254 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
|
ILE31
3.093
VAL39
4.165
ALA52
2.694
LYS54
4.404
GLN105
4.559
ASP106
3.069
LEU107
3.630
MET108
2.341
GLU109
4.293
THR110
4.012
ASP111
4.419
|
|||||
| Ligand Name: N-(2-methylpyrimidin-5-yl)propanamide | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor(16) of ERK2 | PDB:8AOF | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [10] |
| 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 .N4U or .N4U2 or .N4U3 or :3N4U;style chemicals stick;color identity;select .A:31 or .A:39 or .A:40 or .A:52 or .A:54 or .A:105 or .A:107 or .A:108 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1-methylindazol-6-yl)methyl]propanamide | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor (8) of ERK2 | PDB:8AO7 | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [10] |
| 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 .N3X or .N3X2 or .N3X3 or :3N3X;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor(10) of ERK2 | PDB:8AO9 | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [10] |
| 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 .N4F or .N4F2 or .N4F3 or :3N4F;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(Prop-2-enoyl)-1,2,3,4-tetrahydroquinoxalin-2-one | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor(14) of ERK2 | PDB:8AOD | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [10] |
| 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 .NYI or .NYI2 or .NYI3 or :3NYI;style chemicals stick;color identity;select .A:256 or .A:261; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Propanoyl-1,2,3,4-tetrahydroquinoxalin-2-one | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor(14) of ERK2 | PDB:8AOD | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [10] |
| 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 .NY0 or .NY02 or .NY03 or :3NY0;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:39 or .A:52 or .A:54 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)propanamide | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor of ERK2 | PDB:8AOC | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [10] |
| 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 .N3O or .N3O2 or .N3O3 or :3N3O;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(3-Pyridyl)propanamide | Ligand Info | |||||
| Structure Description | Covalent and non-covalent inhibitor of ERK2 (two sites) | PDB:8AOA | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [10] |
| 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 .OZU or .OZU2 or .OZU3 or :3OZU;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:39 or .A:111 or .A:114 or .A:153 or .A:154 or .A:155 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(pyridin-3-yl)prop-2-enamide | Ligand Info | |||||
| Structure Description | Covalent and non-covalent inhibitor of ERK2 (two sites) | PDB:8AOA | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [10] |
| 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 .N83 or .N832 or .N833 or :3N83;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:114 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1-methylindazol-3-yl)methyl]prop-2-enamide (precursor) | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor(12) of ERK2 | PDB:8AOB | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [10] |
| 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 .NB3 or .NB32 or .NB33 or :3NB3;style chemicals stick;color identity;select .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: US10457669, Example 992 | Ligand Info | |||||
| Structure Description | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:7NR8 | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [38] |
| 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 .UOE or .UOE2 or .UOE3 or :3UOE;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:64 or .A:67 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.196
ALA35
3.188
TYR36
2.770
VAL39
3.127
ALA52
3.398
LYS54
2.848
ILE56
3.317
PRO58
3.991
TYR64
2.974
ARG67
2.755
THR68
3.014
GLU71
3.269
ILE84
4.179
GLN105
3.128
|
|||||
| Ligand Name: 6-[5-Chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G93 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [2] |
| 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 .EU2 or .EU22 or .EU23 or :3EU2;style chemicals stick;color identity;select .A:31 or .A:34 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G9H | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [2] |
| 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 .ERW or .ERW2 or .ERW3 or :3ERW;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:64 or .A:67 or .A:68 or .A:71 or .A:84 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.027
TYR36
2.988
VAL39
3.397
ALA52
3.325
LYS54
2.965
ILE56
2.698
TYR64
4.612
ARG67
3.227
THR68
3.186
GLU71
2.789
ILE84
4.048
ILE103
4.531
GLN105
2.993
|
|||||
| Ligand Name: (alphaR)-6-[5-chloro-2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-1,3-dihydro-alpha-methyl-1-oxo-2H-isoindole-2-acetamide | Ligand Info | |||||
| Structure Description | The structure of ERK2 in complex with dual inhibitor ASTX029 | PDB:7AUV | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [39] |
| 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 .RYW or .RYW2 or .RYW3 or :3RYW;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:64 or .A:65 or .A:67 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
2.964
ALA35
3.020
TYR36
2.743
VAL39
3.097
ALA52
3.307
LYS54
3.013
ILE56
3.378
PRO58
3.703
TYR64
2.940
CYS65
4.826
ARG67
2.839
THR68
2.942
GLU71
3.083
ILE84
4.122
GLN105
3.055
|
|||||
| Ligand Name: 4-chloro-1H-indazol-3-amine | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G8X | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [2] |
| 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 .EQT or .EQT2 or .EQT3 or :3EQT;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:64 or .A:67 or .A:68 or .A:71 or .A:84 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:156 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.723
ALA35
3.036
TYR36
4.215
VAL39
4.018
ALA52
3.219
LYS54
3.904
ILE56
3.285
TYR64
3.188
ARG67
2.793
THR68
2.344
GLU71
2.751
ILE84
3.941
|
|||||
| Ligand Name: ERK1/2 inhibitor 1 | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G9N | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [2] |
| 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 .ESN or .ESN2 or .ESN3 or :3ESN;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:64 or .A:65 or .A:67 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
2.836
ALA35
3.097
TYR36
2.710
VAL39
3.086
ALA52
3.393
LYS54
3.010
ILE56
3.227
PRO58
3.662
TYR64
2.825
CYS65
4.877
ARG67
2.863
THR68
2.655
GLU71
3.059
ILE84
3.973
GLN105
3.104
|
|||||
| Ligand Name: (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide | Ligand Info | |||||
| Structure Description | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:7NR5 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [38] |
| 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 .UOH or .UOH2 or .UOH3 or :3UOH;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:64 or .A:65 or .A:67 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.339
ALA35
3.302
TYR36
2.808
VAL39
3.140
ALA52
3.258
LYS54
3.029
ILE56
3.541
PRO58
3.752
TYR64
3.087
CYS65
4.796
ARG67
2.908
THR68
3.041
GLU71
3.104
ILE84
4.166
GLN105
2.939
|
|||||
| Ligand Name: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one | Ligand Info | |||||
| Structure Description | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:7NQW | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [38] |
| 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 .UNW or .UNW2 or .UNW3 or :3UNW;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:64 or .A:67 or .A:68 or .A:71 or .A:84 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156 or .A:166 or .A:167 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.064
ALA35
3.581
TYR36
2.795
VAL39
3.306
ALA52
3.518
LYS54
2.750
ILE56
3.242
PRO58
4.876
TYR64
3.088
ARG67
2.664
THR68
2.661
GLU71
3.531
ILE84
4.019
|
|||||
| Ligand Name: 2-chloro-N-(1H-indazol-5-ylmethyl)acetamide | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor of ERK2 | PDB:8AO3 | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [10] |
| 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 .NYX or .NYX2 or .NYX3 or :3NYX;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(1R,4Z)-cyclooct-4-en-1-yl] N-[4-[4-[[5-chloro-4-[2-(propanoylamino)anilino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate | Ligand Info | |||||
| Structure Description | In-Gel Activity-Based Protein Profiling of a Clickable Covalent Erk 1/2 Inhibitor | PDB:5LCJ | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [15] |
| 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 .6TS or .6TS2 or .6TS3 or :36TS;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.317
GLY32
2.996
GLU33
3.002
GLY34
3.828
VAL39
2.861
ALA52
3.354
LYS54
4.644
ILE84
4.616
GLN105
3.222
ASP106
2.338
LEU107
3.267
|
|||||
| Ligand Name: 5-chloro-N-(oxan-4-yl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G91 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| 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 .EQW or .EQW2 or .EQW3 or :3EQW;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1H-indazol-5-ylmethyl)prop-2-enamide (precursor) | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor (3) of ERK2 | PDB:8AO2 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| 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
|
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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 .NXI or .NXI2 or .NXI3 or :3NXI;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G9D | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| 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 .ER8 or .ER82 or .ER83 or :3ER8;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:67 or .A:68 or .A:71 or .A:84 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.084
TYR36
2.832
VAL39
3.194
ALA52
3.326
LYS54
2.928
ILE56
3.042
ARG67
2.827
THR68
3.418
GLU71
2.692
ILE84
4.207
ILE103
3.881
GLN105
2.718
|
|||||
| Ligand Name: N-(1H-indazol-5-ylmethyl)acetamide | Ligand Info | |||||
| Structure Description | electrophilic inhibitor (7) of ERK2 | PDB:8AO6 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [10] |
| 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 .N9F or .N9F2 or .N9F3 or :3N9F;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6GE0 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [2] |
| 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 .EVQ or .EVQ2 or .EVQ3 or :3EVQ;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:63 or .A:64 or .A:65 or .A:67 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.260
ALA35
3.782
TYR36
2.805
VAL39
3.224
ALA52
3.453
LYS54
2.739
ILE56
3.251
PRO58
3.741
THR63
4.994
TYR64
2.804
CYS65
4.774
ARG67
2.715
THR68
2.798
GLU71
3.175
|
|||||
| Ligand Name: N-(1H-indazol-5-yl)ethanesulfonamide | Ligand Info | |||||
| Structure Description | Specific covalent inhibitor (5) of ERK2 | PDB:8AO4 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [10] |
| 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 .N8U or .N8U2 or .N8U3 or :3N8U;style chemicals stick;color identity;select .A:31 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate | Ligand Info | |||||
| Structure Description | Erk2 signalling protein | PDB:6GJB | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [37] |
| 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 .F0H or .F0H2 or .F0H3 or :3F0H;style chemicals stick;color identity;select .A:31 or .A:33 or .A:34 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:56 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.649
GLU33
4.424
GLY34
3.537
TYR36
4.136
GLY37
3.493
MET38
4.444
VAL39
3.205
ALA52
3.320
LYS54
2.755
LYS55
4.941
ILE56
4.640
GLU71
3.884
ILE84
3.803
|
|||||
| Ligand Name: 1H-Imidazol-2-amine | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6Q7K | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [11] |
| 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 .2AI or .2AI2 or .2AI3 or :32AI;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6QAW | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [11] |
| 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 .HVE or .HVE2 or .HVE3 or :3HVE;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G9M | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [2] |
| 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 .ESW or .ESW2 or .ESW3 or :3ESW;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:56 or .A:64 or .A:67 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.077
GLY32
4.313
GLU33
3.322
GLY34
3.090
ALA35
3.000
TYR36
4.928
GLY37
2.980
MET38
3.163
VAL39
3.164
ALA52
3.154
LYS54
2.967
LYS55
3.153
ILE56
3.224
TYR64
4.953
ARG67
4.561
THR68
4.631
|
|||||
| Ligand Name: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G97 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| 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 .EQZ or .EQZ2 or .EQZ3 or :3EQZ;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
2.900
GLY32
4.218
GLU33
2.836
GLY34
2.811
TYR36
4.526
GLY37
2.765
MET38
3.425
VAL39
2.970
ALA52
3.290
LYS54
2.860
LYS55
4.729
GLU71
4.737
ILE84
3.912
|
|||||
| Ligand Name: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one | Ligand Info | |||||
| Structure Description | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:7NR3 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [38] |
| 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 .UO5 or .UO52 or .UO53 or :3UO5;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:56 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.019
GLY32
3.975
GLU33
3.090
GLY34
3.606
ALA35
4.744
TYR36
3.002
GLY37
3.066
MET38
3.432
VAL39
2.975
ALA52
3.300
LYS54
2.885
LYS55
3.984
ILE56
2.957
THR68
4.958
|
|||||
| Ligand Name: (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide | Ligand Info | |||||
| Structure Description | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:7NR9 | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [38] |
| 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 .UOW or .UOW2 or .UOW3 or :3UOW;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:64 or .A:65 or .A:67 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
2.749
ALA35
3.472
TYR36
2.791
VAL39
3.354
ALA52
3.500
LYS54
3.091
ILE56
3.431
PRO58
3.750
TYR64
2.709
CYS65
4.658
ARG67
2.312
THR68
2.857
GLU71
2.170
ILE84
3.970
GLN105
3.076
|
|||||
| Ligand Name: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G9A | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [2] |
| 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 .ESQ or .ESQ2 or .ESQ3 or :3ESQ;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.404
GLY32
3.172
GLU33
2.534
GLY34
2.933
ALA35
4.558
TYR36
4.736
GLY37
2.915
MET38
3.348
VAL39
3.167
ALA52
3.055
LYS54
2.771
LYS55
4.222
ILE84
4.162
|
|||||
| Ligand Name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide | Ligand Info | |||||
| Structure Description | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:7NQQ | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [38] |
| 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 .UMN or .UMN2 or .UMN3 or :3UMN;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:63 or .A:64 or .A:65 or .A:67 or .A:68 or .A:71 or .A:84 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.286
ALA35
4.292
TYR36
2.832
VAL39
3.133
ALA52
3.568
LYS54
2.763
ILE56
2.969
PRO58
3.913
THR63
4.999
TYR64
2.628
CYS65
4.810
ARG67
2.783
THR68
2.974
GLU71
3.398
ILE84
4.090
ILE103
4.364
|
|||||
| Ligand Name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G9K | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [2] |
| 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 .ESK or .ESK2 or .ESK3 or :3ESK;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:64 or .A:65 or .A:67 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.126
ALA35
3.903
TYR36
2.736
VAL39
3.138
ALA52
3.364
LYS54
2.791
ILE56
3.077
PRO58
3.627
TYR64
2.556
CYS65
4.542
ARG67
2.920
THR68
2.652
GLU71
3.257
ILE84
4.186
GLN105
2.950
|
|||||
| Ligand Name: N-[(1s)-1-(3-Chloro-4-Fluorophenyl)-2-Hydroxyethyl]-2-(Tetrahydro-2h-Pyran-4-Ylamino)-5,8-Dihydropyrido[3,4-D]pyrimidine-7(6h)-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2 | PDB:4O6E | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [40] |
| PDB Sequence |
MVRGQVFDVG
22 PRYTNLSYIG32 EGAYGMVCSA42 YDNVNKVRVA52 IKKISPFEHQ62 TYCQRTLREI 72 KILLRFRHEN82 IIGINDIIRA92 PTIEQMKDVY102 IVQDLMETDL112 YKLLKTQHLS 122 NDHICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPVATRWY193 RAPEIMLNYT206 KSIDIWSVGC216 ILAEMLSNRP226 IFPGKHYLDQ 236 LNHILGILGS246 PSQEDLNCII256 NLKARNYLLS266 LPHKNKVPWN276 RLFPNADSKA 286 LDLLDKMLTF296 NPHKRIEVEQ306 ALAHPYLEQY316 YDPSDEPIAE326 APFKELDDLP 339 KEKLKELIFE349 ETARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2SH or .2SH2 or .2SH3 or :32SH;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
4.151
GLY32
3.595
GLU33
3.411
GLY34
3.199
GLY37
3.168
MET38
3.870
VAL39
3.487
ALA52
3.476
LYS54
2.822
GLU71
4.319
ILE84
4.164
GLN105
3.057
|
|||||
| Ligand Name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G9J | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [2] |
| 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 .ERK or .ERK2 or .ERK3 or :3ERK;style chemicals stick;color identity;select .A:31 or .A:35 or .A:36 or .A:39 or .A:52 or .A:54 or .A:56 or .A:58 or .A:64 or .A:65 or .A:67 or .A:68 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.188
ALA35
4.008
TYR36
2.819
VAL39
3.117
ALA52
3.378
LYS54
2.765
ILE56
3.126
PRO58
3.451
TYR64
2.620
CYS65
4.651
ARG67
2.533
THR68
2.470
GLU71
3.040
|
|||||
| Ligand Name: N-(1,5-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 | PDB:6G92 | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [2] |
| 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 .ERZ or .ERZ2 or .ERZ3 or :3ERZ;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1H-1,2,3-Triazole | Ligand Info | |||||
| Structure Description | ERK2 mini-fragment binding | PDB:6QAG | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [11] |
| 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 .HUH or .HUH2 or .HUH3 or :3HUH;style chemicals stick;color identity;select .A:39 or .A:52 or .A:53 or .A:54 or .A:84 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Allyl-5-(2-phenylpyrazolo[1,5-A]pyridin-3-YL)-1H-pyrazolo[3,4-C]pyridazin-3-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human ERK2 complexed with a pyrazolopyridazine derivative | PDB:1WZY | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [41] |
| PDB Sequence |
GAGPEMVRGQ
17 VFDVGPRYTN27 LSYIGEGAYG37 MVCSAYDNVN47 KVRVAIKKIS57 PFEHQTYCQR 67 TLREIKILLR77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK 117 TQHLSNDHIC127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTCDLKICD 167 FGLARVADPD177 HDHTGFLTEY187 VATRWYRAPE197 IMLNSKGYTK207 SIDIWSVGCI 217 LAEMLSNRPI227 FPGKHYLDQL237 NHILGILGSP247 SQEDLNCIIN257 LKARNYLLSL 267 PHKNKVPWNR277 LFPNADSKAL287 DLLDKMLTFN297 PHKRIEVEQA307 LAHPYLEQYY 317 DPSDEPIAEA327 PFKFDMELDD337 LPKEKLKELI347 FEETARFQPG357 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F29 or .F292 or .F293 or :3F29;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:53 or .A:54 or .A:71 or .A:84 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:153 or .A:154 or .A:156 or .A:157 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
4.280
VAL39
3.982
ALA52
3.588
ILE53
3.770
LYS54
2.477
GLU71
3.688
ILE84
4.259
ILE103
3.324
VAL104
4.511
GLN105
2.997
ASP106
3.038
|
|||||
| Ligand Name: 5Z-7-Oxozeaenol | Ligand Info | |||||
| Structure Description | The structure of ERK2 in complex with FR148083 | PDB:3W55 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [42] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNVNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 CDLKICDFGL 170 ARVADVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML222 SNRPIFPGKH 232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK272 VPWNRLFPNA 282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE322 PIAEAPFKFD 332 MELDDLPKEK342 LKELIFEETA352 RFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1FM or .1FM2 or .1FM3 or :31FM;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:36 or .A:39 or .A:52 or .A:54 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-hex-5-ynylhexanamide | Ligand Info | |||||
| Structure Description | Phospho-ERK2 bound to bivalent inhibitor SBP3 | PDB:5V62 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| PDB Sequence |
GPEMVRGQVF
19 DVGPRYTNLS29 YIGEGAYGMV39 CSAYDNVNKV49 RVAIKKISPF59 EHQTYCQRTL 69 REIKILLRFR79 HENIIGINDI89 IRAPTIEQMK99 DVYIVQDLME109 TDLYKLLKTQ 119 HLSNDHICYF129 LYQILRGLKY139 IHSANVLHRD149 LKPSNLLLNT159 TCDLKICDFG 169 LARVADPDHD179 HTGFLEVATR191 WYRAPEIMLN201 SKGYTKSIDI211 WSVGCILAEM 221 LSNRPIFPGK231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN 271 KVPWNRLFPN281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD 321 EPIAEAPFKF331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AKS or .AKS2 or .AKS3 or :3AKS;style chemicals stick;color identity;select .A:31 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(1-Propyl-1h-Pyrazol-4-Yl)-2-(Pyridin-4-Yl)-5h-Pyrrolo[2,3-B]pyrazine | Ligand Info | |||||
| Structure Description | Crystal Structure of ERK2 in complex with 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine | PDB:4QP9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
MVRGQVFDVG
22 PRYTNLSYIG32 EGAYGMVCSA42 YDNVNKVRVA52 IKKISPFEHQ62 TYCQRTLREI 72 KILLRFRHEN82 IIGINDIIRA92 PTIEQMKDVY102 IVQDLMETDL112 YKLLKTQHLS 122 NDHICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE220 MLSNRPIFPG 230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK270 NKVPWNRLFP 280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS320 DEPIAEAPFK 330 FELDDLPKEK342 LKELIFEETA352 RFQPG
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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 .35X or .35X2 or .35X3 or :335X;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-cyclohexyl-9H-purin-6-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine | PDB:4QP4 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [13] |
| PDB Sequence |
MVRGQVFDVG
22 PRYTNLSYIG32 EGAYGMVCSA42 YDNVNKVRVA52 IKKISPFEHQ62 TYCQRTLREI 72 KILLRFRHEN82 IIGINDIIRA92 PTIEQMKDVY102 IVQDLMETDL112 YKLLKTQHLS 122 NDHICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE220 MLSNRPIFPG 230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK270 NKVPWNRLFP 280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS320 DEPIAEAPFK 330 FDMELDDLPK340 EKLKELIFEE350 TARFQPG
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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 .36O or .36O2 or .36O3 or :336O;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Phosphono-L-histidine | Ligand Info | |||||
| Structure Description | Crystal Structure of ERKs in complex with 5-chlorobenzo[d]oxazol-2-amine | PDB:4QP2 | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [13] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHYV188 ATRWYRAPEI198 MLNYTKSIDI211 WSVGCILAEM221 LSNRPIFPGK 231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN271 KVPWNRLFPN 281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD321 EPIAEAPFKF 331 LDDLPKEKLK344 ELIFEETARF354 QPGYRS
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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 .NEP or .NEP2 or .NEP3 or :3NEP;style chemicals stick;color identity;select .A:121 or .A:122 or .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(1h-Pyrazol-4-Yl)-5h-Pyrrolo[2,3-B]pyrazine | Ligand Info | |||||
| Structure Description | Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine | PDB:4QP7 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [13] |
| PDB Sequence |
MVRGQVFDVG
22 PRYTNLSYIG32 EGAYGMVCSA42 YDNVNKVRVA52 IKKISPFEHQ62 TYCQRTLREI 72 KILLRFRHEN82 IIGINDIIRA92 PTIEQMKDVY102 IVQDLMETDL112 YKLLKTQHLS 122 NDHICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE220 MLSNRPIFPG 230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK270 NKVPWNRLFP 280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS320 DEPIAEAPFK 330 FDMELDDLPK340 EKLKELIFEE350 TARFQPG
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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 .363 or .3632 or .3633 or :3363;style chemicals stick;color identity;select .A:31 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-(1h-Pyrazol-4-Yl)-7-(Pyridin-3-Yl)-5h-Pyrrolo[2,3-B]pyrazine | Ligand Info | |||||
| Structure Description | Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine | PDB:4QP8 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [13] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDHICYFLY131 QILRGLKYIH141 SANVLHRDLK151 PSNLLLNTTC161 DLKICDFGLA 171 RVAEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML222 SNRPIFPGKH 232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK272 VPWNRLFPNA 282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE322 PIAEAPFKFD 332 MELDDLPKEK342 LKELIFEETA352 RFQPG
|
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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 .362 or .3622 or .3623 or :3362;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s)-3-Phenyl-2-(9h-Purin-6-Ylamino)propan-1-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of ERK2 in complex with (S)-2-((9H-purin-6-yl)amino)-3-phenylpropan-1-ol | PDB:4QP3 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [13] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHYV188 ATRWYRAPEI198 MLNYTKSIDI211 WSVGCILAEM221 LSNRPIFPGK 231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN271 KVPWNRLFPN 281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD321 EPIAEAPFKF 331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
|
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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 .36Q or .36Q2 or .36Q3 or :336Q;style chemicals stick;color identity;select .A:31 or .A:32 or .A:39 or .A:52 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Benzylaminopurine | Ligand Info | |||||
| Structure Description | Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine | PDB:4QP1 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [13] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINLKARN262 YLLSLPHKNK 272 VPWNRLFPNA282 DSKALDLLDK292 MLTFNPHKRI302 EVEQALAHPY312 LEQYYDPSDE 322 PIAEAPFDDL338 PKEKLKELIF348 EETARFQPGY358 RS
|
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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 .EMU or .EMU2 or .EMU3 or :3EMU;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 7-(1-Benzyl-1h-Pyrazol-4-Yl)-2-(Pyridin-4-Yl)-5h-Pyrrolo[2,3-B]pyrazine | Ligand Info | |||||
| Structure Description | Crystal Structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine | PDB:4QPA | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [13] |
| PDB Sequence |
EMVRFDVGPR
22 YTNLSYIGEG32 AYGMVCSAYD42 NVNKVRVAIK52 KISPFEHQTY62 CQRTLREIKI 72 LLRFRHENII82 GINDIIRAPT92 IEQMKDVYIV102 QDLMETDLYK112 LLKTQHLSND 122 ICYFLYQILR133 GLKYIHSANV143 LHRDLKPSNL153 LLNTTCDLKI163 CDFGLARVAD 173 PDHDHLTEYV186 ATRWYRAPEI196 MLNSKGYTKS206 IDIWSVGCIL216 AEMLSNRPIF 226 PGKHYLDQLN236 HILGILGSPI254 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 .35W or .35W2 or .35W3 or :335W;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:37 or .A:50 or .A:52 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE29
3.953
GLU31
4.440
GLY32
3.418
ALA33
3.759
TYR34
4.582
GLY35
4.439
VAL37
3.835
ALA50
3.465
LYS52
2.927
GLU69
4.638
ILE82
4.429
GLN103
2.975
|
|||||
| Ligand Name: 5H-Pyrrolo[2,3-b]pyrazine | Ligand Info | |||||
| Structure Description | Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine | PDB:4QP6 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [13] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHYV188 ATRWYRAPEI198 MLNYTKSIDI211 WSVGCILAEM221 LSNRPIFPGK 231 HYLDQLNHIL241 GILGSPSQED251 LNCIINLKAR261 NYLLSLPHKN271 KVPWNRLFPN 281 ADSKALDLLD291 KMLTFNPHKR301 IEVEQALAHP311 YLEQYYDPSD321 EPIAEAPFKF 331 DMELDDLPKE341 KLKELIFEET351 ARFQPGYRS
|
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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 .36N or .36N2 or .36N3 or :336N;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[[5-Chloranyl-2-(Oxan-4-Ylamino)pyridin-4-Yl]amino]-N-Methyl-Benzamide | Ligand Info | |||||
| Structure Description | Human ERK2 in complex with an inhibitor | PDB:4ZZN | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [43] |
| 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
|
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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 .CQ8 or .CQ82 or .CQ83 or :3CQ8;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:37 or .A:50 or .A:52 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.808
GLY30
4.195
GLU31
3.499
GLY32
3.712
VAL37
3.555
ALA50
3.297
LYS52
3.821
ILE82
4.978
GLN103
2.949
ASP104
3.280
LEU105
3.843
|
|||||
| Ligand Name: N-[2-[[5-Chloranyl-2-(Oxan-4-Ylamino)pyrimidin-4-Yl]amino]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Human ERK2 in complex with an irreversible inhibitor | PDB:4ZZO | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [43] |
| 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
|
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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 .CQ3 or .CQ32 or .CQ33 or :3CQ3;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
3.701
GLY32
4.043
GLU33
3.594
GLY34
3.901
VAL39
3.476
ALA52
3.427
LYS54
4.028
ILE84
4.657
GLN105
3.025
ASP106
3.179
LEU107
3.815
|
|||||
| Ligand Name: 7-Ethylsulfonyl-N-(Oxan-4-Yl)-6,8-Dihydro-5h-Pyrido[3,4-D]pyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Human ERK2 in complex with an irreversible inhibitor | PDB:4ZZM | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [43] |
| 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
|
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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 .CQ6 or .CQ62 or .CQ63 or :3CQ6;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:54 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-[(1s)-1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl]-4-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]pyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of ERK2 in complex with an inhibitor 14K | PDB:4XJ0 | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [44] |
| PDB Sequence |
EMVRGQVFDV
21 GPRYTNLSYI31 GEGAYGMVCS41 AYDNVNKVRV51 AIKKISPFEH61 QTYCQRTLRE 71 IKILLRFRHE81 NIIGINDIIR91 APTIEQMKDV101 YIVQDLMETD111 LYKLLKTQHL 121 SNDICYFLYQ132 ILRGLKYIHS142 ANVLHRDLKP152 SNLLLNTTCD162 LKICDFGLAR 172 VADPDHDHTG182 FLTEYVATRW192 YRAPEIMLNS202 KGYTKSIDIW212 SVGCILAEML 222 SNRPIFPGKH232 YLDQLNHILG242 ILGSPSQEDL252 NCIINKARNY263 LLSLPHKNKV 273 PWNRLFPNAD283 SKALDLLDKM293 LTFNPHKRIE303 VEQALAHPYL313 EQYYDPSDEP 323 IAEAPFKFEL335 DDLPKEKLKE345 LIFEETARFQ355 PGYRS
|
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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 .41B or .41B2 or .41B3 or :341B;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:56 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.944
GLY32
4.435
GLU33
3.381
GLY34
3.281
GLY37
3.151
MET38
3.783
VAL39
3.614
ALA52
3.358
LYS54
3.006
LYS55
4.856
ILE56
4.168
GLU71
3.909
ILE84
4.402
|
|||||
| Ligand Name: 4-[5-(4-Fluoro-phenyl)-2-(4-methanesulfinyl-phenyl)-3H-imidazol-4-YL]-pyridine | Ligand Info | |||||
| Structure Description | STRUCTURE OF PENTA MUTANT HUMAN ERK2 MAP KINASE COMPLEXED WITH A SPECIFIC INHIBITOR OF HUMAN P38 MAP KINASE | PDB:1PME | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [45] |
| 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
|
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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 .SB2 or .SB22 or .SB23 or :3SB2;style chemicals stick;color identity;select .A:31 or .A:39 or .A:52 or .A:53 or .A:54 or .A:84 or .A:86 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:151 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of ERK2 in complex with N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide | PDB:2OJG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [46] |
| PDB Sequence |
FDVGPRYTNL
26 SYIGEGAYGM36 VCSAYDNVNK46 VRVAIKKISP56 FEHQTYCQRT66 LREIKILLRF 76 RHENIIGIND86 IIRAPTIEQM96 KDVYIVQDLM106 ETDLYKLLKT116 QHLSNDHICY 126 FLYQILRGLK136 YIHSANVLHR146 DLKPSNLLLN156 TTCDLKICDF166 GLARVADPDH 176 DHTGFLTEYV186 ATRWYRAPEI196 MLNSKGYTKS206 IDIWSVGCIL216 AEMLSNRPIF 226 PGKHYLDQLN236 HILGILGSPS246 QEDLNCIINL256 KARNYLLSLP266 HKNKVPWNRL 276 FPNADSKALD286 LLDKMLTFNP296 HKRIEVEQAL306 AHPYLEQYYD316 PSDEPIAEAP 326 FKFELDDLPK338 EKLKELIFEE348 TARFQPG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .19A or .19A2 or .19A3 or :319A;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:34 or .A:37 or .A:50 or .A:52 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.696
GLY30
3.735
GLU31
4.933
TYR34
3.632
VAL37
3.464
ALA50
3.569
LYS52
3.223
GLU69
4.561
ILE82
3.530
GLN103
2.658
ASP104
3.070
|
|||||
| Ligand Name: N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-[5-Methyl-2-(Phenylamino)pyrimidin-4-Yl]-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of ERK2 bound to (S)-N-(2-hydroxy-1-phenylethyl)-4-(5-methyl-2-(phenylamino)pyrimidin-4-yl)-1H-pyrrole-2-carboxamide | PDB:3I5Z | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [47] |
| PDB Sequence |
GAGPEMVRGQ
15 VFDVGPRYTN25 LSYIGEGAYG35 MVCSAYDNVN45 KVRVAIKKIS55 PFEHQTYCQR 65 TLREIKILLR75 FRHENIIGIN85 DIIRAPTIEQ95 MKDVYIVQDL105 METDLYKLLK 115 TQHLSNDHIC125 YFLYQILRGL135 KYIHSANVLH145 RDLKPSNLLL155 NTTCDLKICD 165 FGLARVVATR189 WYRAPEIMLT204 KSIDIWSVGC214 ILAEMLSNRP224 IFPGKHYLDQ 234 LNHILGILGS244 PSQEDLNCII254 NLKARNYLLS264 LPHKNKVPWN274 RLFPNADSKA 284 LDLLDKMLTF294 NPHKRIEVEQ304 ALAHPYLEQY314 YDPSDEPIAE324 APFKFDMELD 334 DLPKEKLKEL344 IFEETARFQP354 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z48 or .Z482 or .Z483 or :3Z48;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:53 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.730
GLU31
3.880
GLY32
3.510
ALA33
4.402
TYR34
4.127
GLY35
3.552
MET36
3.882
VAL37
3.790
ALA50
3.408
LYS52
2.819
LYS53
4.215
ILE54
3.638
GLU69
4.563
|
|||||
| Ligand Name: (S)-N-(1-(3-Chloro-4-Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1h-Pyrazol-3-Yl)-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of ERK2 in complex with (S)-N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide | PDB:2OJJ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [46] |
| PDB Sequence |
RGQVFDVGPR
22 YTNLSYIGEG32 AYGMVCSAYD42 NVNKVRVAIK52 KISPFEHQTY62 CQRTLREIKI 72 LLRFRHENII82 GINDIIRAPT92 IEQMKDVYIV102 QDLMETDLYK112 LLKTQHLSND 122 HICYFLYQIL132 RGLKYIHSAN142 VLHRDLKPSN152 LLLNTTCDLK162 ICDFGLARVA 172 DPDHDHTGFL182 TEYVATRWYR192 APEIMLNSKG202 YTKSIDIWSV212 GCILAEMLSN 222 RPIFPGKHYL232 DQLNHILGIL242 GSPSQEDLNC252 IINLKARNYL262 LSLPHKNKVP 272 WNRLFPNADS282 KALDLLDKML292 TFNPHKRIEV302 EQALAHPYLE312 QYYDPSDEPI 322 AEAPFKFDME332 LDDLPKEKLK342 ELIFEETARF352 QPGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82A or .82A2 or .82A3 or :382A;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.675
GLY30
3.461
GLU31
3.471
GLY32
3.153
ALA33
4.054
TYR34
3.960
GLY35
2.896
MET36
3.823
VAL37
3.635
ALA50
3.510
LYS52
2.721
ILE54
3.839
GLU69
4.283
|
|||||
| Ligand Name: 4-{2-[(2-Chlorophenyl)amino]-5-Methylpyrimidin-4-Yl}-N-[(1s)-2-Hydroxy-1-Phenylethyl]-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide | PDB:3I60 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [47] |
| PDB Sequence |
GAGPEMVRGQ
15 VFDVGPRYTN25 LSYIGEGAYG35 MVCSAYDNVN45 KVRVAIKKIS55 PFEHQTYCQR 65 TLREIKILLR75 FRHENIIGIN85 DIIRAPTIEQ95 MKDVYIVQDL105 METDLYKLLK 115 TQHLSNDHIC125 YFLYQILRGL135 KYIHSANVLH145 RDLKPSNLLL155 NTTCDLKICD 165 FGLARVADAT188 RWYRAPEIML198 NYTKSIDIWS211 VGCILAEMLS221 NRPIFPGKHY 231 LDQLNHILGI241 LGSPSQEDLN251 CIINLKARNY261 LLSLPHKNKV271 PWNRLFPNAD 281 SKALDLLDKM291 LTFNPHKRIE301 VEQALAHPYL311 EQYYDPSDEP321 IAEAPFKFDM 331 ELDDLPKEKL341 KELIFEETAR351 FQPGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E86 or .E862 or .E863 or :3E86;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:50 or .A:52 or .A:53 or .A:54 or .A:69 or .A:82 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:151 or .A:152 or .A:154 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.707
GLU31
4.017
GLY32
3.665
ALA33
4.317
TYR34
4.163
GLY35
3.472
MET36
3.609
VAL37
3.625
ALA50
3.409
LYS52
3.092
LYS53
3.911
ILE54
3.606
GLU69
4.849
ILE82
4.231
|
|||||
| Ligand Name: N-Benzyl-4-[4-(3-Chlorophenyl)-1h-Pyrazol-3-Yl]-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of ERK2 in complex with N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide | PDB:2OJI | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [46] |
| PDB Sequence |
RGQVFDVGPR
22 YTNLSYIGEG32 AYGMVCSAYD42 NVNKVRVAIK52 KISPFEHQTY62 CQRTLREIKI 72 LLRFRHENII82 GINDIIRAPT92 IEQMKDVYIV102 QDLMETDLYK112 LLKTQHLSND 122 HICYFLYQIL132 RGLKYIHSAN142 VLHRDLKPSN152 LLLNTTCDLK162 ICDFGLARVA 172 DPDHDHTGFL182 TEYVATRWYR192 APEIMLNSKG202 YTKSIDIWSV212 GCILAEMLSN 222 RPIFPGKHYL232 DQLNHILGIL242 GSPSQEDLNC252 IINLKARNYL262 LSLPHKNKVP 272 WNRLFPNADS282 KALDLLDKML292 TFNPHKRIEV302 EQALAHPYLE312 QYYDPSDEPI 322 AEAPFKFDME332 LDDLPKEKLK342 ELIFEETARF352 QPGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .33A or .33A2 or .33A3 or :333A;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:35 or .A:37 or .A:50 or .A:52 or .A:69 or .A:103 or .A:104 or .A:105 or .A:106 or .A:108 or .A:109 or .A:112 or .A:152 or .A:154 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE29
3.793
GLY30
3.556
GLU31
3.960
GLY32
4.767
ALA33
4.060
GLY35
4.445
VAL37
3.659
ALA50
3.515
LYS52
2.847
GLU69
4.598
GLN103
2.630
|
|||||
| Ligand Name: Tizaterkib | Ligand Info | |||||
| Structure Description | HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | PDB:6SLG | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [48] |
| PDB Sequence |
VFDVGPRYTN
27 LSYIGEGAYG37 MVCSAYDNLN47 KVRVAIKKIS57 PFEHQTYCQR67 TLREIKILLR 77 FRHENIIGIN87 DIIRAPTIEQ97 MKDVYIVQDL107 METDLYKLLK117 TQHLSNDHIC 127 YFLYQILRGL137 KYIHSANVLH147 RDLKPSNLLL157 NTTCDLKICD167 FGLARVADPD 177 HDHTGFLTEY187 VATRWYRAPE197 IMLNSKGYTK207 SIDIWSVGCI217 LAEMLSNRPI 227 FPGKHYLDQL237 NHILGILGSP247 SQEDLNCIIN257 LKARNYLLSL267 PHKNKVPWNR 277 LFPNADSKAL287 DLLDKMLTFN297 PHKRIEVEQA307 LAHPYLEQYY317 DPSDEPIAEA 327 PFKLPKEKLK344 ELIFEETARF354 QP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LHZ or .LHZ2 or .LHZ3 or :3LHZ;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
4.734
GLY32
3.545
GLU33
3.338
GLY34
3.402
ALA35
4.240
TYR36
3.468
GLY37
2.806
MET38
3.401
VAL39
3.674
ALA52
3.359
LYS54
2.761
LYS55
4.739
GLU71
4.713
ILE84
4.160
|
|||||
| Ligand Name: 5-(2-Methoxyethyl)-2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One | Ligand Info | |||||
| Structure Description | Human Erk2 with an Erk1/2 inhibitor | PDB:5NHH | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [49] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNLNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 CDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 FDMELDDLPK340 EKLKELIFEE350 TARFQPGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8XH or .8XH2 or .8XH3 or :38XH;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.673
GLY32
4.924
GLU33
3.767
GLY34
3.561
GLY37
3.397
MET38
3.907
VAL39
3.656
ALA52
3.337
LYS54
2.790
GLU71
4.718
ILE84
4.382
GLN105
3.812
|
|||||
| Ligand Name: 5-(2-Methoxyethyl)-1-Methyl-2-[2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydropyrrolo[3,2-C]pyridin-4-One | Ligand Info | |||||
| Structure Description | Human Erk2 with an Erk1/2 inhibitor | PDB:5NHP | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [49] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNLNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 CDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 LPKEKLKELI347 FEETARFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8XK or .8XK2 or .8XK3 or :38XK;style chemicals stick;color identity;select .A:31 or .A:34 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.579
GLY34
3.849
GLY37
3.440
MET38
4.064
VAL39
3.790
ALA52
3.431
LYS54
3.251
GLU71
4.283
ILE84
4.766
GLN105
3.969
ASP106
3.275
|
|||||
| Ligand Name: 7-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-3,4-Dihydro-2~{h}-Pyrrolo[1,2-A]pyrazin-1-One | Ligand Info | |||||
| Structure Description | Human Erk2 with an Erk1/2 inhibitor | PDB:5NHV | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [49] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNLNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 CDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 FDMELDDLPK340 EKLKELIFEE350 TARFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8QB or .8QB2 or .8QB3 or :38QB;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6~{r})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One | Ligand Info | |||||
| Structure Description | Human Erk2 with an Erk1/2 inhibitor | PDB:5NHL | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [49] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNLNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 CDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 FDMELDDLPK340 EKLKELIFEE350 TARFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8XB or .8XB2 or .8XB3 or :38XB;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:151 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.793
GLY32
4.750
GLU33
4.292
GLY34
3.610
GLY37
3.562
MET38
3.782
VAL39
3.610
ALA52
3.510
LYS54
3.363
GLU71
4.836
ILE84
3.991
GLN105
3.444
ASP106
3.169
|
|||||
| Ligand Name: 5-(2-Methoxyethyl)-2-[2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One | Ligand Info | |||||
| Structure Description | Human Erk2 with an Erk1/2 inhibitor | PDB:5NHJ | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [49] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNLNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 CDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 FDMELDDLPK340 EKLKELIFEE350 TARFQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8XE or .8XE2 or .8XE3 or :38XE;style chemicals stick;color identity;select .A:31 or .A:33 or .A:34 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE31
3.772
GLU33
4.043
GLY34
3.981
GLY37
3.431
MET38
3.713
VAL39
3.708
ALA52
3.337
LYS54
3.003
GLU71
4.714
ILE84
4.525
GLN105
4.081
ASP106
3.377
|
|||||
| Ligand Name: 2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-5-(Phenylmethyl)-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One | Ligand Info | |||||
| Structure Description | Human Erk2 with an Erk1/2 inhibitor | PDB:5NHF | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [49] |
| 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
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8X5 or .8X52 or .8X53 or :38X5;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:36 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:55 or .A:56 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:156 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
3.309
GLY32
4.214
GLU33
3.871
GLY34
3.684
TYR36
3.942
GLY37
3.441
MET38
3.788
VAL39
3.537
ALA52
3.544
LYS54
3.285
LYS55
4.446
ILE56
4.027
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| Ligand Name: (6~{s})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One | Ligand Info | |||||
| Structure Description | Human Erk2 with an Erk1/2 inhibitor | PDB:5NHO | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [49] |
| PDB Sequence |
PEMVRGQVFD
20 VGPRYTNLSY30 IGEGAYGMVC40 SAYDNLNKVR50 VAIKKISPFE60 HQTYCQRTLR 70 EIKILLRFRH80 ENIIGINDII90 RAPTIEQMKD100 VYIVQDLMET110 DLYKLLKTQH 120 LSNDHICYFL130 YQILRGLKYI140 HSANVLHRDL150 KPSNLLLNTT160 CDLKICDFGL 170 ARVADPDHDH180 TGFLTEYVAT190 RWYRAPEIML200 NSKGYTKSID210 IWSVGCILAE 220 MLSNRPIFPG230 KHYLDQLNHI240 LGILGSPSQE250 DLNCIINLKA260 RNYLLSLPHK 270 NKVPWNRLFP280 NADSKALDLL290 DKMLTFNPHK300 RIEVEQALAH310 PYLEQYYDPS 320 DEPIAEAPFK330 FELDDLPKEK342 LKELIFEETA352 RFQ
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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 .8XN or .8XN2 or .8XN3 or :38XN;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:37 or .A:38 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE31
3.651
GLY32
3.766
GLU33
3.996
GLY34
3.786
GLY37
3.342
MET38
3.766
VAL39
3.860
ALA52
3.463
LYS54
3.055
GLU71
4.785
ILE84
3.838
GLN105
3.234
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| Ligand Name: 2-[2-[4-(4-Methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one | Ligand Info | |||||
| Structure Description | Human Erk2 with an Erk1/2 inhibitor | PDB:5NGU | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [49] |
| 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 .8X2 or .8X22 or .8X23 or :38X2;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:54 or .A:71 or .A:84 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:114 or .A:153 or .A:154 or .A:156 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine | Ligand Info | |||||
| Structure Description | WT ERK2 with compound 2507-8 | PDB:6NBS | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [36] |
| PDB Sequence |
GPEMVRGQVF
17 DVGPRYTNLS27 YIGEGAYGMV37 CSAYDNLNKV47 RVAIKKISPF57 EHQTYCQRTL 67 REIKILLRFR77 HENIIGINDI87 IRAPTIEQMK97 DVYIVQDLME107 TDLYKLLKTQ 117 HLSNDHICYF127 LYQILRGLKY137 IHSANVLHRD147 LKPSNLLLNT157 TCDLKICDFG 167 LARVADPDHD177 HTGFLTEYVA187 TRWYRAPEIM197 LNSKGYTKSI207 DIWSVGCILA 217 EMLSNRPIFP227 GKHYLDQLNH237 ILGILGSPSQ247 EDLNCIINLK257 ARNYLLSLPH 267 KNKVPWNRLF277 PNADSKALDL287 LDKMLTFNPH297 KRIEVEQALA307 HPYLEQYYDP 317 SDEPIAEAPF327 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 .KJ4 or .KJ42 or .KJ43 or :3KJ4;style chemicals stick;color identity;select .A:129 or .A:133 or .A:312 or .A:313 or .A:314 or .A:315 or .A:316 or .A:317 or .A:319 or .A:320; 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 | Caffeic acid directly targets ERK1/2 to attenuate solar UV-induced skin carcinogenesis. Cancer Prev Res (Phila). 2014 Oct;7(10):1056-66. | ||||
| REF 2 | 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 3 | Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development. J Med Chem. 2016 Jun 23;59(12):5650-60. | ||||
| REF 4 | 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 5 | 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 6 | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. Nat Chem Biol. 2014 Oct;10(10):853-60. | ||||
| REF 7 | Specificity of linear motifs that bind to a common mitogen-activated protein kinase docking groove. Sci Signal. 2012 Oct 9;5(245):ra74. | ||||
| REF 8 | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors. ACS Med Chem Lett. 2017 Jun 12;8(7):726-731. | ||||
| REF 9 | Structure of ERK2 bound to PEA-15 reveals a mechanism for rapid release of activated MAPK. Nat Commun. 2013;4:1681. | ||||
| REF 10 | 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 11 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today. 2019 May;24(5):1081-1086. | ||||
| REF 12 | Identification of a novel target site for ATP-independent ERK2 inhibitors. Biochem Biophys Res Commun. 2022 Feb 19;593:73-78. | ||||
| REF 13 | Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors. Bioorg Med Chem Lett. 2015 Nov 1;25(21):4728-4732. | ||||
| REF 14 | Norathyriol suppresses skin cancers induced by solar ultraviolet radiation by targeting ERK kinases. Cancer Res. 2012 Jan 1;72(1):260-70. | ||||
| REF 15 | In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor. Mol Biosyst. 2016 Aug 16;12(9):2867-74. | ||||
| REF 16 | Crystal Structure of the ERK2 complexed with E94 | ||||
| REF 17 | Crystal Structure of the ERK2 complexed with EK4 | ||||
| REF 18 | Crystal Structure of the ERK2 complexed with EK0 | ||||
| REF 19 | Crystal Structure of the ERK2 complexed with EK5 | ||||
| REF 20 | Crystal Structure of the ERK2 complexed with E63 | ||||
| REF 21 | Crystal Structure of the ERK2 complexed with EK2 | ||||
| REF 22 | Crystal Structure of the ERK2 complexed with EK3 | ||||
| REF 23 | Crystal Structure of the ERK2 complexed with E71 | ||||
| REF 24 | Crystal Structure of the ERK2 complexed with E28 | ||||
| REF 25 | Crystal Structure of the ERK2 complexed with EK6 | ||||
| REF 26 | Crystal Structure of the ERK2 complexed with E75 | ||||
| REF 27 | Crystal Structure of the ERK2 complexed with EK9 | ||||
| REF 28 | Crystal Structure of the ERK2 complexed with EK7 | ||||
| REF 29 | Crystal Structure of the ERK2 complexed with E57 | ||||
| REF 30 | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase. Bioorg Med Chem Lett. 2015 Sep 1;25(17):3626-9. | ||||
| REF 31 | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase. Bioorg Med Chem Lett. 2015 Sep 15;25(18):3788-92. | ||||
| REF 32 | Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome. Cell Chem Biol. 2019 Jun 20;26(6):818-829.e9. | ||||
| REF 33 | Multiple phytochemicals at low doses accumulatively inhibit one key protein in cancers | ||||
| REF 34 | A non-catalytic herpesviral protein reconfigures ERK-RSK signaling by targeting kinase docking systems in the host. Nat Commun. 2022 Jan 25;13(1):472. | ||||
| REF 35 | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2. Proc Natl Acad Sci U S A. 2019 Jul 30;116(31):15463-15468. | ||||
| REF 36 | A Novel Class of Common Docking Domain Inhibitors That Prevent ERK2 Activation and Substrate Phosphorylation. ACS Chem Biol. 2019 Jun 21;14(6):1183-1194. | ||||
| REF 37 | 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 38 | 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 39 | 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 40 | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine inhibitors of Erk2. Bioorg Med Chem Lett. 2014 Jun 15;24(12):2635-9. | ||||
| REF 41 | Crystal structure of human ERK2 complexed with a pyrazolo[3,4-c]pyridazine derivative. Bioorg Med Chem Lett. 2006 Jan 1;16(1):55-8. | ||||
| REF 42 | Role of a cysteine residue in the active site of ERK and the MAPKK family. Biochem Biophys Res Commun. 2007 Feb 16;353(3):633-7. | ||||
| REF 43 | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of ERK1/2. J Med Chem. 2015 Jun 11;58(11):4790-801. | ||||
| REF 44 | Discovery of highly potent, selective, and efficacious small molecule inhibitors of ERK1/2. J Med Chem. 2015 Feb 26;58(4):1976-91. | ||||
| REF 45 | 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 46 | Flipped out: structure-guided design of selective pyrazolylpyrrole ERK inhibitors. J Med Chem. 2007 Mar 22;50(6):1280-7. | ||||
| REF 47 | Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control. J Med Chem. 2009 Oct 22;52(20):6362-8 | ||||
| REF 48 | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J Med Chem. 2019 Dec 26;62(24):11004-11018. | ||||
| REF 49 | 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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