Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T58970 | Target Info | |||
| Target Name | Extracellular signal-regulated kinase 2 (ERK2) | ||||
| Synonyms | PRKM2; PRKM1; P42-MAPK; P42 Mitogen-activated protein kinase; Mitogen-activated protein kinase 2; Mitogen-activated protein kinase 1; MAPK 2; MAPK 1; MAP kinase isoform p42; MAP kinase 2; MAP kinase 1; ERT1; ERK-2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MAPK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 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 | |||
| Canonical SMILES | CCOC(=O)CNCC1=C(C=C(C=C1)C2=C(NN=C2)C3=CNC(=C3)C(=O)NC(CO)C4=CC(=C(C=C4)F)Cl)Cl | ||||
| InChI | 1S/C27H26Cl2FN5O4/c1-2-39-25(37)13-31-10-17-4-3-15(7-20(17)28)19-12-33-35-26(19)18-9-23(32-11-18)27(38)34-24(14-36)16-5-6-22(30)21(29)8-16/h3-9,11-12,24,31-32,36H,2,10,13-14H2,1H3,(H,33,35)(H,34,38)/t24-/m1/s1 | ||||
| InChIKey | VVRLXUNPTACSJC-XMMPIXPASA-N | ||||
| PubChem Compound ID | 135566738 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4FV3 Crystal Structure of the ERK2 complexed with EK6 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| 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
|
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|
|
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
|
|||||
| PDB ID: 6DMG A multiconformer ligand model of EK6 bound to ERK2 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| 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
|
|||||
|
|
ILE29
2.969
GLY30
2.391
GLU31
2.652
GLY32
2.279
ALA33
2.966
TYR34
3.067
GLY35
3.038
MET36
3.561
VAL37
2.171
ALA50
2.760
LYS52
2.122
ILE54
4.751
GLU69
4.249
ILE82
2.827
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal Structure of the ERK2 complexed with EK6 | ||||
| REF 2 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J Med Chem. 2018 Dec 27;61(24):11183-11198. | ||||
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