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 | Phosphothiophosphoric acid-adenylate ester | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N | ||||
| InChI | 1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | NLTUCYMLOPLUHL-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 440317 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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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| PDB ID: 3EQC X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with compound 1, ATP-GS AND MG2P | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
ELELDEQQRK
48 RLEAFLTQKQ58 KVGELKDDDF68 EKISELGAGN78 GGVVFKVSHK88 PSGLVMARKL 98 IHLEIKPAIR108 NQIIRELQVL118 HECNSPYIVG128 FYGAFYSDGE138 ISICMEHMDG 148 GSLDQVLKKA158 GRIPEQILGK168 VSIAVIKGLT178 YLREKHKIMH188 RDVKPSNILV 198 NSRGEIKLCD208 FGVSGQLIDS218 MAVGTRSYMS231 PERLQGTHYS241 VQSDIWSMGL 251 SLVEMAVGRY261 PIPPPDAKEL271 ELMFGCPMAI310 FELLDYIVNE320 PPPKLPSGVF 330 SLEFQDFVNK340 CLIKNPAERA350 DLKQLMVHAF360 IKRSDAEEVD370 FAGWLCSTIG 380 LN
|
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LEU74
3.733
GLY75
3.594
ALA76
3.666
GLY77
3.118
ASN78
3.213
GLY79
4.612
GLY80
3.601
VAL81
4.579
VAL82
3.659
ALA95
3.389
LYS97
2.830
VAL127
4.125
MET143
3.579
GLU144
2.843
HIS145
3.978
|
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| PDB ID: 3EQD X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with ATP-GS and MG2P | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
ELELDEQQRK
48 RLEAFLTQKQ58 KVGELKDDDF68 EKISELGAGN78 GGVVFKVSHK88 PSGLVMARKL 98 IHLEIKPAIR108 NQIIRELQVL118 HECNSPYIVG128 FYGAFYSDGE138 ISICMEHMDG 148 GSLDQVLKKA158 GRIPEQILGK168 VSIAVIKGLT178 YLREKHKIMH188 RDVKPSNILV 198 NSRGEIKLCD208 FGVSGQLIDS218 MANSFVGTRS228 YMSPERLQGT238 HYSVQSDIWS 248 MGLSLVEMAV258 GRYPIPPPDA268 KELELMFGCP307 MAIFELLDYI317 VNEPPPKLPS 327 GVFSLEFQDF337 VNKCLIKNPA347 ERADLKQLMV357 HAFIKRSDAE367 EVDFAGWLCS 377 TIGLN
|
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LEU74
3.578
GLY75
3.759
ALA76
3.714
GLY77
3.516
ASN78
2.885
GLY79
4.635
GLY80
3.584
VAL81
4.694
VAL82
3.532
ALA95
3.317
LYS97
2.597
VAL127
3.933
MET143
3.497
GLU144
2.747
HIS145
3.968
|
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| PDB ID: 3W8Q Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [3] |
| PDB Sequence |
ELELDEQQRK
48 RLEAFLTQKQ58 KVGELKDDDF68 EKISELGAGN78 GGVVFKVSHK88 PSGLVMARKL 98 IHLEIKPAIR108 NQIIRELQVL118 HECNSPYIVG128 FYGAFYSDGE138 ISICMEHMDG 148 GSLDQVLKKA158 GRIPEQILGK168 VSIAVIKGLT178 YLREKHKIMH188 RDVKPSNILV 198 NSRGEIKLCD208 FGVSGQLIDS218 MANSFVGTRS228 YMSPERLQGT238 HYSVQSDIWS 248 MGLSLVEMAV258 GRYPIPPPDA268 KELELMFGCQ278 RPPMAIFELL314 DYIVNEPPPK 324 LPSGVFSLEF334 QDFVNKCLIK344 NPAERADLKQ354 LMVHAFIKRS364 DAEEVDFAGW 374 LCSTIGLN
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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 .AGS or .AGS2 or .AGS3 or :3AGS;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:82 or .A:95 or .A:97 or .A:99 or .A:127 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:150 or .A:152 or .A:153 or .A:194 or .A:195 or .A:197 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.700
GLY75
4.017
ALA76
3.523
GLY77
3.491
ASN78
2.762
GLY79
3.285
GLY80
4.352
VAL82
3.225
ALA95
3.438
LYS97
2.554
ILE99
3.730
VAL127
3.691
MET143
3.545
GLU144
2.825
HIS145
4.142
|
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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. | ||||
| REF 2 | Crystal structures of MEK1 binary and ternary complexes with nucleotides and inhibitors. Biochemistry. 2009 Mar 31;48(12):2661-74. | ||||
| REF 3 | Structure of mitogen-activated protein kinase kinase 1 in the DFG-out conformation. Acta Crystallogr F Struct Biol Commun. 2021 Dec 1;77(Pt 12):459-464. | ||||
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