Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T99057 | Target Info | |||
| Target Name | HUMAN ERK activator kinase 1 (MEK1) | ||||
| Synonyms | PRKMK1; Mitogen-activated protein kinase kinase 1; MKK1; MEK 1; MAPKK 1; MAPK/ERKkinase 1; MAPK/ERK kinase 1; MAP kinase kinase 1; Dual specificity mitogen-activated protein kinase kinase 1 | ||||
| Gene Name | MAP2K1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | GDC-0623 | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1I)F)NC2=C(C=CC3=CN=CN32)C(=O)NOCCO | ||||
| InChI | 1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) | ||||
| InChIKey | RFWVETIZUQEJEF-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 42642654 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6PP9 Crystal structure of BRAF:MEK1 complex | ||||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
EELELDEQQR
47 KRLEAFLTQK57 QKVGELKDDD67 FEKISELGAG77 NGGVVFKVSH87 KPSGLVMARK 97 LIHLEIKPAI107 RNQIIRELQV117 LHECNSPYIV127 GFYGAFYSDG137 EISICMEHMD 147 GGSLDQVLKK157 AGRIPEQILG167 KVSIAVIKGL177 TYLREKHKIM187 HRDVKPSNIL 197 VNSRGEIKLC207 DFGVSGQLID217 AMANAFVGTR227 SYMSPERLQG237 THYSVQSDIW 247 SMGLSLVEMA257 VGRYPIPPPD267 AKELELMPMA309 IFELLDYIVN319 EPPPKLPSGV 329 FSLEFQDFVN339 KCLIKNPAER349 ADLKQLMVHA359 FIKRSDAEEV369 DFAGWLCSTI 379 GLNQ
|
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GLY77
3.839
ASN78
4.006
GLY79
3.717
GLY80
3.440
LYS97
2.910
ILE99
4.574
LEU115
3.521
LEU118
3.811
VAL127
3.447
GLY128
4.440
ILE141
3.356
|
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| PDB ID: 6NYB Structure of a MAPK pathway complex | ||||||
| Method | Electron microscopy | Resolution | 4.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
QKQKVGELKD
65 DDFEKISELG75 AGNGGVVFKV85 SHKPSGLVMA95 RKLIHLEIKP105 AIRNQIIREL 115 QVLHECNSPY125 IVGFYGAFYS135 DGEISICMEH145 MDGGSLDQVL155 KKAGRIPEQI 165 LGKVSIAVIK175 GLTYLREKHK185 IMHRDVKPSN195 ILVNSRGEIK205 LCDFGVSGQL 215 IDAMANAFVG225 TRSYMSPERL235 QGTHYSVQSD245 IWSMGLSLVE255 MAVGRYPIPP 265 PDPMAIFELL314 DYIVNEPPPK324 LPSGVFSLEF334 QDFVNKCLIK344 NPAERADLKQ 354 LMVHAFIKRS364 DAEEVDFAGW374 LCSTIGLNQ
|
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|
GLY79
3.385
GLY80
3.075
LYS97
3.019
ILE99
4.126
LEU115
3.370
LEU118
3.947
VAL127
3.607
GLY128
4.874
ILE141
3.130
MET143
3.865
ASP190
4.861
|
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| PDB ID: 6Q0J Structure of a MAPK pathway complex | ||||||
| Method | Electron microscopy | Resolution | 4.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
DEQQRKRLEA
52 FLTQKQKVGE62 LKDDDFEKIS72 ELGAGNGGVV82 FKVSHKPSGL92 VMARKLIHLE 102 IKPAIRNQII112 RELQVLHECN122 SPYIVGFYGA132 FYSDGEISIC142 MEHMDGGSLD 152 QVLKKAGRIP162 EQILGKVSIA172 VIKGLTYLRE182 KHKIMHRDVK192 PSNILVNSRG 202 EIKLCDFGVS212 GQLIDAMANA222 FVGTRSYMSP232 ERLQGTHYSV242 QSDIWSMGLS 252 LVEMAVGRYP262 IPPPDAKELE272 LMPPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE 333 FQDFVNKCLI343 KNPAERADLK353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTI |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Architecture of autoinhibited and active BRAF-MEK1-14-3-3 complexes. Nature. 2019 Nov;575(7783):545-550. | ||||
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