Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Binimetinib | Ligand Info | |||||
| Structure Description | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Binimetinib | PDB:7M0U | ||||
| Method | X-ray diffraction | Resolution | 3.09 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 LMPMAIFELL314 DYIVNEPPPK324 LPSGVFSLEF 334 QDFVNKCLIK344 NPAERADLKQ354 LMVHAFIKRS364 DAEEVDFAGW374 LCSTIGLNQP 384 S
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GLY79
3.461
GLY80
3.268
LYS97
3.449
ILE99
4.249
LEU115
3.460
LEU118
3.873
ILE126
4.572
VAL127
3.608
GLY128
4.774
PHE129
4.819
ILE141
3.199
|
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| Ligand Name: Trametinib | Ligand Info | |||||
| Structure Description | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Trametinib | PDB:7M0Y | ||||
| Method | X-ray diffraction | Resolution | 3.45 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 LMPMAIFELL314 DYIVNEPPPK324 LPSGVFSLEF 334 QDFVNKCLIK344 NPAERADLKQ354 LMVHAFIKRS364 DAEEVDFAGW374 LCSTIGLN |
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|
|
ASN78
4.514
GLY79
4.095
GLY80
4.840
LYS97
3.211
ILE99
4.634
LEU115
3.317
LEU118
3.970
ILE126
4.561
VAL127
3.325
GLY128
4.712
PHE129
4.606
ILE141
3.221
MET143
3.665
|
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| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in complex with an inhibitor and MgATP | PDB:3VVH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 TRSYMSPERL235 QGTHYSVQSD245 IWSMGLSLVE255 MAVGRYPIPP265 PDAKELELMF 275 PPMAIFELLD315 YIVNEPPPKL325 PSGVFSLEFQ335 DFVNKCLIKN345 PAERADLKQL 355 MVHAFIKRSD365 AEEVDFAGWL375 CSTIGLN
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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 .ATP or .ATP2 or .ATP3 or :3ATP;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:81 or .A:82 or .A:95 or .A:97 or .A:127 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:150 or .A:153 or .A:190 or .A:192 or .A:194 or .A:195 or .A:197 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.829
GLY75
3.665
ALA76
3.605
GLY77
3.208
ASN78
2.732
GLY79
4.522
GLY80
3.890
VAL81
4.739
VAL82
3.551
ALA95
3.433
LYS97
2.766
VAL127
4.280
MET143
3.330
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BAY 86-9766 | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) complexed with a potent inhibitor RDEA119 and MgATP | PDB:3E8N | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 NSVGTRSYMS231 PERLQGTHYS241 VQSDIWSMGL251 SLVEMAVGRY261 PIPPPDAKEL 271 ELMFPPMAIF311 ELLDYIVNEP321 PPKLPSGVFS331 LEFQDFVNKC341 LIKNPAERAD 351 LKQLMVHAFI361 KRSDAEEVDF371 AGWLCSTIGL381 N
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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 .VRA or .VRA2 or .VRA3 or :3VRA;style chemicals stick;color identity;select .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN78
4.568
GLY79
3.169
GLY80
4.635
LYS97
2.901
ILE99
3.760
LEU115
3.259
LEU118
4.298
ILE126
4.778
VAL127
3.309
GLY128
4.448
PHE129
4.682
ILE141
3.710
|
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| Ligand Name: Selumetinib | Ligand Info | |||||
| Structure Description | Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805 | PDB:4U7Z | ||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | No | [4] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 NSVGTRSYMS231 PERLQGTHYS241 VQSDIWSMGL251 SLVEMAVGRY261 PIPPPDAKEL 271 ELMFPPMAIF311 ELLDYIVNEP321 PPKLPSGVFS331 LEFQDFVNKC341 LIKNPAERAD 351 LKQLMVHAFI361 KRSDAEEVDF371 AGWLCSTIGL381 N
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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 .3EW or .3EW2 or .3EW3 or :33EW;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:141 or .A:143 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
3.750
ASN78
3.543
GLY79
4.089
GLY80
3.590
LYS97
3.078
ILE99
4.268
LEU115
3.295
LEU118
3.704
ILE126
4.759
VAL127
3.274
GLY128
4.733
ILE141
3.634
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cotellic | Ligand Info | |||||
| Structure Description | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | PDB:4AN2 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
MALGELKDDD
67 FEKISELGAG77 NGGVVFKVSH87 KPSGLVMARK97 LIHLEIKPAI107 RNQIIRELQV 117 LHECNSPYIV127 GFYGAFYSDG137 EISICMEHMD147 GGSLDQVLKK157 AGRIPEQILG 167 KVSIAVIKGL177 TYLREKHKIM187 HRDVKPSNIL197 VNSRGEIKLC207 DFGVSGQLID 217 EMANEFVGTR227 SYMSPERLQG237 THYSVQSDIW247 SMGLSLVEMA257 VGRYPRPPMA 309 IFELLDYIVN319 EPPPKLPSAV329 FSLEFQDFVN339 KCLIKNPAER349 ADLKQLMVHA 359 FIKRSDAEEV369 DFAGWLCSTI379 GL
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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 .EUI or .EUI2 or .EUI3 or :3EUI;style chemicals stick;color identity;select .A:78 or .A:97 or .A:99 or .A:115 or .A:118 or .A:127 or .A:128 or .A:141 or .A:143 or .A:190 or .A:192 or .A:195 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219 or .A:223 or .A:224 or .A:225 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN78
3.576
LYS97
2.630
ILE99
4.650
LEU115
3.557
LEU118
3.863
VAL127
3.578
GLY128
4.706
ILE141
3.460
MET143
3.633
ASP190
2.724
LYS192
3.866
ASN195
3.230
CYS207
4.638
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: MSC1936369B | Ligand Info | |||||
| Structure Description | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Pimasertib | PDB:7M0W | ||||
| Method | X-ray diffraction | Resolution | 3.09 Å | Mutation | Yes | [1] |
| PDB Sequence |
LDEQQRKRLE
51 AFLTQKQKVG61 ELKDDDFEKI71 SELGAGNGGV81 VFKVSHKPSG91 LVMARKLIHL 101 EIKPAIRNQI111 IRELQVLHEC121 NSPYIVGFYG131 AFYSDGEISI141 CMEHMDGGSL 151 DQVLKKAGRI161 PEQILGKVSI171 AVIKGLTYLR181 EKHKIMHRDV191 KPSNILVNSR 201 GEIKLCDFGV211 SGQLIDAMAN221 AFVGTRSYMS231 PERLQGTHYS241 VQSDIWSMGL 251 SLVEMAVGRY261 PIPPPDAKEL271 ELMPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE 333 FQDFVNKCLI343 KNPAERADLK353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTIGLNQ 383
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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 .QOA or .QOA2 or .QOA3 or :3QOA;style chemicals stick;color identity;select .B:79 or .B:97 or .B:99 or .B:115 or .B:118 or .B:126 or .B:127 or .B:128 or .B:129 or .B:141 or .B:143 or .B:190 or .B:207 or .B:208 or .B:209 or .B:210 or .B:211 or .B:212 or .B:215 or .B:216 or .B:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY79
3.722
LYS97
3.072
ILE99
4.363
LEU115
3.839
LEU118
3.664
ILE126
4.601
VAL127
3.561
GLY128
4.422
PHE129
4.731
ILE141
3.666
MET143
3.720
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| Ligand Name: PD-0325901 | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in complex with an inhibitor and MgATP | PDB:3VVH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 TRSYMSPERL235 QGTHYSVQSD245 IWSMGLSLVE255 MAVGRYPIPP265 PDAKELELMF 275 PPMAIFELLD315 YIVNEPPPKL325 PSGVFSLEFQ335 DFVNKCLIKN345 PAERADLKQL 355 MVHAFIKRSD365 AEEVDFAGWL375 CSTIGLN
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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 .4BM or .4BM2 or .4BM3 or :34BM;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY77
3.606
ASN78
3.714
GLY79
3.441
GLY80
2.890
LYS97
2.741
ILE99
4.193
LEU115
3.321
LEU118
3.823
ILE126
4.954
VAL127
3.198
GLY128
4.452
PHE129
4.625
ILE141
3.352
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: RO-5126766 | Ligand Info | |||||
| Structure Description | Human MEK1 kinase in complex with CH5126766 and MgAMP-PNP | PDB:3WIG | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [6] |
| PDB Sequence |
MELKDDDFEK
71 ISELGAGVVF84 KVSHKPSGLV94 MARKLIHLEI104 KPAIRNQIIR114 ELQVLHECNS 124 PYIVGFYGAF134 YSDGEISICM144 EHMDGGSLDQ154 VLKKAGRIPE164 QILGKVSIAV 174 IKGLTYLREK184 HKIMHRDVKP194 SNILVNSRGE204 IKLCDFGVSG214 QLIDSMANSF 224 VGTRSYMSPE234 RLQGTHYSVQ244 SDIWSMGLSL254 VEMAVGRYPI264 PPPPPMAIFE 312 LLDYIVNEPP322 PKLPSGVFSL332 EFQDFVNKCL342 IKNPAERADL352 KQLMVHAFIK 362 RSDAEEVDFA372 GWLCSTIG
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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 .CHU or .CHU2 or .CHU3 or :3CHU;style chemicals stick;color identity;select .A:98 or .A:100 or .A:116 or .A:119 or .A:127 or .A:128 or .A:129 or .A:130 or .A:142 or .A:144 or .A:189 or .A:190 or .A:191 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:216 or .A:217 or .A:220 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS98
4.204
ILE100
4.421
LEU116
3.815
LEU119
3.331
ILE127
4.351
VAL128
3.126
GLY129
3.673
PHE130
3.838
ILE142
3.045
MET144
3.321
HIS189
3.682
ARG190
2.907
ASP191
3.604
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: GDC-0623 | Ligand Info | |||||
| Structure Description | Crystal structure of BRAF:MEK1 complex | PDB:6PP9 | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | Yes | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LCJ or .LCJ2 or .LCJ3 or :3LCJ;style chemicals stick;color identity;select .B:77 or .B:78 or .B:79 or .B:80 or .B:97 or .B:99 or .B:115 or .B:118 or .B:127 or .B:128 or .B:141 or .B:143 or .B:190 or .B:207 or .B:208 or .B:209 or .B:210 or .B:211 or .B:212 or .B:215 or .B:216 or .B:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BI-847325 | Ligand Info | |||||
| Structure Description | MEK1 IN COMPLEX WITH BI 847325 | PDB:5EYM | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [8] |
| PDB Sequence |
ELDEQQRKRL
50 EAFLTQKQKV60 GELKDDDFEK70 ISELGAGVVF83 KVSHKPSGLV93 MARKLIHLEI 103 KPAIRNQIIR113 ELQVLHECNS123 PYIVGFYGAF133 YSDGEISICM143 EHMDGGSLDQ 153 VLKKAGRIPE163 QILGKVSIAV173 IKGLTYLREI186 MHRDVKPSNI196 LVNSRGEIKL 206 CDFGVSGQLI216 DSMTRSYMSP232 ERLVQSDIWS248 MGLSLVEMAV258 GRYPIPPPDA 268 KELELMFPMA309 IFELLDYIVN319 EPPPKLPSGV329 FSLEFQDFVN339 KCLIKNPAER 349 ADLKQLMVHA359 FIKRSDAEEV369 DFAGWLCSTI379 GL
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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 .5U5 or .5U52 or .5U53 or :35U5;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:82 or .A:95 or .A:97 or .A:115 or .A:118 or .A:127 or .A:129 or .A:141 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:153 or .A:197 or .A:207 or .A:208 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU74
3.576
GLY75
3.760
ALA76
3.746
GLY77
4.737
VAL82
3.784
ALA95
3.247
LYS97
3.274
LEU115
3.645
LEU118
3.984
VAL127
4.489
PHE129
4.718
ILE141
2.746
MET143
3.052
|
|||||
| Ligand Name: TAK-733 | Ligand Info | |||||
| Structure Description | Crystal Structure of the Human Mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgATP | PDB:3PP1 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [9] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 NSFVGTRSYM230 SPERLQGTHY240 SVQSDIWSMG250 LSLVEMAVGR260 YPIPPPDAKE 270 LELMFPMAIF311 ELLDYIVNEP321 PPKLPSGVFS331 LEFQDFVNKC341 LIKNPAERAD 351 LKQLMVHAFI361 KRSDAEEVDF371 AGWLCSTIGL381 N
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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 .IZG or .IZG2 or .IZG3 or :3IZG;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
4.493
ASN78
3.233
GLY79
4.294
GLY80
3.476
LYS97
2.897
ILE99
3.830
LEU115
3.554
LEU118
3.818
ILE126
4.717
VAL127
3.298
GLY128
4.458
PHE129
4.761
ILE141
3.534
|
|||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with ADP and MG2P | PDB:3EQI | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [10] |
| 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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|
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:74 or .A:75 or .A:76 or .A:77 or .A:80 or .A:81 or .A:82 or .A:95 or .A:97 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:192 or .A:194 or .A:195 or .A:197 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.455
GLY75
3.667
ALA76
3.076
GLY77
4.076
GLY80
3.311
VAL81
4.903
VAL82
3.561
ALA95
3.429
LYS97
2.782
VAL127
3.881
MET143
3.747
GLU144
2.734
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: U0126 | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with U0126, ADP and MG2P | PDB:3EQH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [10] |
| 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 TIGL
|
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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 .5BM or .5BM2 or .5BM3 or :35BM;style chemicals stick;color identity;select .A:97 or .A:99 or .A:115 or .A:118 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:188 or .A:189 or .A:190 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS97
3.138
ILE99
3.572
LEU115
4.210
LEU118
3.099
VAL127
3.325
GLY128
4.169
PHE129
3.912
ILE141
3.503
MET143
3.337
HIS188
3.706
ARG189
3.826
|
|||||
| Ligand Name: K252a | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with K252A and MG2P | PDB:3EQF | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [10] |
| 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 TIGL
|
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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 .KSA or .KSA2 or .KSA3 or :3KSA;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:82 or .A:95 or .A:97 or .A:127 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.220
GLY75
3.469
ALA76
3.478
GLY77
3.128
VAL82
3.534
ALA95
3.267
LYS97
3.607
VAL127
3.953
MET143
3.198
GLU144
2.798
HIS145
3.249
|
|||||
| Ligand Name: G-573 | Ligand Info | |||||
| Structure Description | Crystal structure of the BRAF:MEK1 complex | PDB:4MNE | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [11] |
| PDB Sequence |
LKDDDFEKIS
72 ELGAGNGGVV82 FKVSHKPSGL92 VMARKLIHLE102 IKPAIRNQII112 RELQVLHECN 122 SPYIVGFYGA132 FYSDGEISIC142 MEHMDGGSLD152 QVLKKAGRIP162 EQILGKVSIA 172 VIKGLTYLRE182 KHKIMHRDVK192 PSNILVNSRG202 EIKLCDFGVS212 GQLIDSMANS 222 FVGTRSYMSP232 ERLQGTHYSV242 QSDIWSMGLS252 LVEMAVGRYP262 IPPPDAKELE 272 LMPPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE333 FQDFVNKCLI343 KNPAERADLK 353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .573 or .5732 or .5733 or :3573;style chemicals stick;color identity;select .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN78
3.368
GLY79
3.674
GLY80
3.485
LYS97
2.616
ILE99
3.627
LEU115
3.627
LEU118
4.066
VAL127
3.406
GLY128
4.454
PHE129
4.874
ILE141
3.338
|
|||||
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | MEK1 in complex with compound 4 | PDB:7B7R | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [12] |
| PDB Sequence |
LYFQLEELEL
42 DEQQRKRLEA52 FLTQKQKVGE62 LKDDDFEKIS72 ELGAGNGGVV82 FKVSHKPSGL 92 VMARKLIHLE102 IKPAIRNQII112 RELQVLHECN122 SPYIVGFYGA132 FYSDGEISIC 142 MEHMDGGSLD152 QVLKKAGRIP162 EQILGKVSIA172 VIKGLTYLRE182 KHKIMHRDVK 192 PSNILVNSRG202 EIKLCDFGVS212 GQLIDSMGTR227 SYMSPERLQG237 THYSVQSDIW 247 SMGLSLVEMA257 VGRYPIMAIF311 ELLDYIVNEP321 PPKLPSGVFS331 LEFQDFVNKC 341 LIKNPAERAD351 LKQLMVHAFI361 KRSDAEEVDF371 AGWLCSTIGL381 N |
|||||
|
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:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:95 or .A:97 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:190 or .A:192 or .A:194 or .A:195 or .A:197 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.802
GLY75
3.430
ALA76
3.338
GLY77
3.292
ASN78
4.748
GLY79
4.612
GLY80
3.671
VAL81
4.564
VAL82
3.565
ALA95
3.381
LYS97
2.715
VAL127
3.960
MET143
3.593
GLU144
2.898
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: RO-4987655 | Ligand Info | |||||
| Structure Description | Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and MgAMP-PNP | PDB:3ORN | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [13] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 NSFVGTRSYM230 SPERLQGTHY240 SVQSDIWSMG250 LSLVEMAVGR260 YPIPPPPMAI 310 FELLDYIVNE320 PPPKLPSGVF330 SLEFQDFVNK340 CLIKNPAERA350 DLKQLMVHAF 360 IKRSDAEEVD370 FAGWLCSTIG380
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3OR or .3OR2 or .3OR3 or :33OR;style chemicals stick;color identity;select .A:79 or .A:80 or .A:81 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:188 or .A:189 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219 or .A:221; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY79
3.757
GLY80
3.360
VAL81
4.996
LYS97
2.821
ILE99
3.907
LEU115
3.479
LEU118
3.570
ILE126
4.760
VAL127
3.592
GLY128
4.590
PHE129
4.830
ILE141
3.277
MET143
3.678
HIS188
3.649
|
|||||
| Ligand Name: L-betagamma-meATP | Ligand Info | |||||
| Structure Description | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | PDB:4ANB | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [5] |
| PDB Sequence |
MALGELKDDD
67 FEKISELGAG77 NGGVVFKVSH87 KPSGLVMARK97 LIHLEIKPAI107 RNQIIRELQV 117 LHECNSPYIV127 GFYGAFYSDG137 EISICMEHMD147 GGSLDQVLKK157 AGRIPEQILG 167 KVSIAVIKGL177 TYLREKHKIM187 HRDVKPSNIL197 VNSRGEIKLC207 DFGVSGQLID 217 EMANEFVGTR227 SYMSPERLQG237 THYSVQSDIW247 SMGLSLVEMA257 VGRYPRPPMA 309 IFELLDYIVN319 EPPPKLPSAV329 FSLEFQDFVN339 KCLIKNPAER349 ADLKQLMVHA 359 FIKRSDAEEV369 DFAGWLCSTI379 GL
|
|||||
|
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:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:95 or .A:97 or .A:127 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:150 or .A:153 or .A:190 or .A:192 or .A:194 or .A:195 or .A:197 or .A:207 or .A:208 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.369
GLY75
3.586
ALA76
3.867
GLY77
3.059
ASN78
2.399
GLY79
4.675
GLY80
3.500
VAL81
4.846
VAL82
3.461
ALA95
3.273
LYS97
3.014
VAL127
4.325
MET143
3.607
GLU144
3.018
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[(2-Chloro-4-Iodophenyl)amino]-N-{[(2r)-2,3-Dihydroxypropyl]oxy}-3,4-Difluorobenzamide | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with compound 1, ATP-GS AND MG2P | PDB:3EQC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3BM or .3BM2 or .3BM3 or :33BM;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
4.405
ASN78
3.682
GLY79
3.270
GLY80
3.775
LYS97
2.640
ILE99
4.414
LEU115
3.485
LEU118
3.770
ILE126
4.892
VAL127
3.113
GLY128
4.625
PHE129
4.725
|
|||||
| Ligand Name: Phosphothiophosphoric acid-adenylate ester | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with compound 1, ATP-GS AND MG2P | PDB:3EQC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
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:81 or .A:82 or .A:95 or .A:97 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:190 or .A:192 or .A:194 or .A:195 or .A:197 or .A:207 or .A:208 or .A:224 or .A:225 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-Amino-1H-indazole-4-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of MEK1 in complex with fragment 8 | PDB:3ZLY | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [14] |
| PDB Sequence |
LELDEQQRKR
49 LEAFLTQKQK59 VGELKDDDFE69 KISELGAGGG80 VVFKVSHKPS90 GLVMARKLIH 100 LEIKPAIRNQ110 IIRELQVLHE120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS 150 LDQVLKKAGR160 IPEQILGKVS170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS 200 RGEIKLCDFG210 VSGQLIDSMA220 VGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL 253 VEMAVGRYPI263 PPPDAKELEL273 MFGCPMAIFE312 LLDYIVNEPP322 PKLPSGVFSL 332 EFQDFVNKCL342 IKNPAERADL352 KQLMVHAFIK362 RSDAEEVDFA372 GWLCSTIGLN 382
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YSO or .YSO2 or .YSO3 or :3YSO;style chemicals stick;color identity;select .A:74 or .A:75 or .A:82 or .A:95 or .A:127 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:150 or .A:153 or .A:197 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1r)-1-Hydroxy-1-Methyl-2,3,6,7-Tetrahydro-1h,5h-Pyrido[3,2,1-Ij]quinolin-5-One | Ligand Info | |||||
| Structure Description | Crystal structure of MEK1 in complex with fragment 3 | PDB:3ZLW | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | Yes | [14] |
| PDB Sequence |
ELELDEQQRK
48 RLEAFLTQKQ58 KVGELKDDDF68 EKISELGAAN78 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MT8 or .MT82 or .MT83 or :3MT8;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:82 or .A:95 or .A:97 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:150 or .A:153 or .A:194 or .A:195 or .A:197 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of MEK1 in complex with fragment 18 | PDB:3ZLX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [14] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5EZ or .5EZ2 or .5EZ3 or :35EZ;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:82 or .A:95 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:197 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-Chloranyl-6-[(3s)-Pyrrolidin-3-Yl]oxy-2h-Isoquinolin-1-One | Ligand Info | |||||
| Structure Description | Crystal structure of MEK1 in complex with fragment 1 | PDB:3ZM4 | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | Yes | [14] |
| PDB Sequence |
LELDEQQRKR
49 LEAFLTQKQK59 VGELKDDDFE69 KISELGAGNG79 GVVFKVSHKP89 SGLVMARKLI 99 HLEIKPAIRN109 QIIRELQVLH119 ECNSPYIVGF129 YGAFYSDGEI139 SICMEHMDGG 149 SLDQVLKKAG159 RIPEQILGKV169 SIAVIKGLTY179 LREKHKIMHR189 DVKPSNILVN 199 SRGEIKLCDF209 GVSGQLIDSM219 AGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL 253 VEMAVGRYPI263 PPPDAKELEL273 MFGCPMAIFE312 LLDYIVNEPP322 PKLPSGVFSL 332 EFQDFVNKCL342 IKNPAERADK353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTIGLN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .22T or .22T2 or .22T3 or :322T;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:82 or .A:95 or .A:127 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:150 or .A:153 or .A:194 or .A:195 or .A:197 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4S,5R,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione | Ligand Info | |||||
| Structure Description | Mek1 adopts DFG-out conformation when bound to an analog of E6201. | PDB:5HZE | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [15] |
| PDB Sequence |
DEQQRKRLEA
52 FLTQKQKVGE62 LKDDDFEKIS72 ELGAGNGGVV82 FKVSHKPSGL92 VMARKLIHLE 102 IKPAIRNQII112 RELQVLHECN122 SPYIVGFYGA132 FYSDGEISIC142 MEHMDGGSLD 152 QVLKKAGRIP162 EQILGKVSIA172 VIKGLTYLRE182 KHRDVKPSNI196 LVNSRGEIKL 206 CDFGVSGQLI216 DSMANSFVGT226 RSYMSPERLQ236 GTHYSVQSDI246 WSMGLSLVEM 256 AVGRYPIPPP266 DAKELELMFP307 MAIFELLDYI317 VNEPPPKLPS327 GVFSLEFQDF 337 VNKCLIKNPA347 ERADLKQLMV357 HAFIKRSDAE367 EVDFAGWLCS377 TIGLN |
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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 .E62 or .E622 or .E623 or :3E62;style chemicals stick;color identity;select .A:74 or .A:75 or .A:78 or .A:82 or .A:95 or .A:96 or .A:97 or .A:127 or .A:141 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.699
GLY75
3.949
ASN78
4.215
VAL82
4.012
ALA95
3.458
ARG96
4.625
LYS97
3.093
VAL127
4.220
ILE141
4.470
MET143
3.350
GLU144
2.912
HIS145
3.422
MET146
2.918
|
|||||
| Ligand Name: 1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of MEK1 in complex with fragment 6 | PDB:3ZLS | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [14] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .92P or .92P2 or .92P3 or :392P;style chemicals stick;color identity;select .A:74 or .A:82 or .A:95 or .A:97 or .A:127 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:150 or .A:197 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ethyl 1H-indazole-5-carboxylate | Ligand Info | |||||
| Structure Description | An Automated Microscale Thermophoresis Screening Approach for Fragment-Based Lead Discovery | PDB:5BX0 | ||||
| Method | X-ray diffraction | Resolution | 2.93 Å | Mutation | No | [16] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4W5 or .4W52 or .4W53 or :34W5;style chemicals stick;color identity;select .A:74 or .A:75 or .A:77 or .A:78 or .A:82 or .A:95 or .A:97 or .A:127 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:194 or .A:195 or .A:197 or .A:207 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-(2-Chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline | Ligand Info | |||||
| Structure Description | MEK1 IN COMPLEX WITH COMPOUND 7 | PDB:7PQV | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | No | [17] |
| 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 ELMFPMAIFE312 LLDYIVNEPP322 PKLPSGVFSL 332 EFQDFVNKCL342 IKNPAERADL352 KQLMVHAFIK362 RSDAEEVDFA372 GWLCSTIGLN 382
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .80C or .80C2 or .80C3 or :380C;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:82 or .A:95 or .A:96 or .A:97 or .A:127 or .A:141 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:150 or .A:153 or .A:194 or .A:197 or .A:207 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.696
GLY75
3.248
ALA76
3.826
GLY77
3.734
VAL82
3.794
ALA95
3.302
ARG96
4.140
LYS97
3.418
VAL127
3.768
ILE141
3.890
MET143
3.013
|
|||||
| Ligand Name: 5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | PDB:1S9J | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [18] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 VGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL253 VEMAVGRYPI263 PPPDAKELEL 273 MFPPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE333 FQDFVNKCLI343 KNPAERADLK 353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTIGLN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BBM or .BBM2 or .BBM3 or :3BBM;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:141 or .A:143 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
3.012
ASN78
3.539
GLY79
4.431
LYS97
2.647
ILE99
3.909
LEU115
3.053
LEU118
3.849
ILE126
4.924
VAL127
3.134
GLY128
4.279
ILE141
3.249
MET143
3.513
|
|||||
| Ligand Name: 2-([3r-3,4-Dihydroxybutyl]oxy)-4-Fluoro-6-[(2-Fluoro-4-Iodophenyl)amino]benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP | PDB:4ARK | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [19] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 NSFVGTRSYM230 SPERLQGTHY240 SVQSDIWSMG250 LSLVEMAVGR260 YPIPPPDAKE 270 LELMFPMAIF311 ELLDYIVNEP321 PPKLPSGVFS331 LEFQDFVNKC341 LIKNPAERAD 351 LKQLMVHAFI361 KRSDAEEVDF371 AGWLCSTIGL381 N
|
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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 .M3K or .M3K2 or .M3K3 or :3M3K;style chemicals stick;color identity;select .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:189 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS97
3.242
ILE99
4.921
LEU115
4.417
LEU118
3.883
ILE126
4.931
VAL127
3.439
GLY128
4.146
PHE129
4.877
ILE141
3.813
MET143
3.264
ARG189
4.177
ASP190
3.470
|
|||||
| Ligand Name: (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | PDB:3DY7 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [20] |
| PDB Sequence |
ELKDDDFEKI
71 SELGAGNGGV81 VFKVSHKPSG91 LVMARKLIHL101 EIKPAIRNQI111 IRELQVLHEC 121 NSPYIVGFYG131 AFYSDGEISI141 CMEHMDGGSL151 DQVLKKAGRI161 PEQILGKVSI 171 AVIKGLTYLR181 EKHKIMHRDV191 KPSNILVNSR201 GEIKLCDFGV211 SGQLIDSMAN 221 GTRSYMSPER234 LQGTHYSVQS244 DIWSMGLSLV254 EMAVGRYPIP264 PPPMAIFELL 314 DYIVNEPPPK324 LPSGVFSLEF334 QDFVNKCLIK344 NPAERADLKQ354 LMVHAFIKRS 364
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1CX or .1CX2 or .1CX3 or :31CX;style chemicals stick;color identity;select .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN78
4.018
GLY79
4.214
GLY80
3.699
LYS97
3.137
ILE99
4.350
LEU115
3.946
LEU118
3.909
ILE126
4.730
VAL127
3.354
GLY128
4.436
PHE129
4.810
ILE141
3.546
|
|||||
| Ligand Name: 4-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-1h-Indazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | PDB:3V04 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [21] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 VGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL253 VEMAVGRYPI263 PPPDAKELEL 273 MFPPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE333 FQDFVNKCLI343 KNPAERADLK 353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTIGLN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V04 or .V042 or .V043 or :3V04;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:127 or .A:128 or .A:141 or .A:143 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
2.589
ASN78
3.223
GLY79
3.947
GLY80
3.115
LYS97
2.857
ILE99
4.081
LEU115
3.644
LEU118
3.978
VAL127
3.311
GLY128
4.564
ILE141
3.596
MET143
3.802
|
|||||
| Ligand Name: 8-[(4-Cyclopropyl-2-Fluorophenyl)amino]-N-(2-Hydroxyethoxy)imidazo[1,5-A]pyridine-7-Carboxamide | Ligand Info | |||||
| Structure Description | MEK1 Kinase bound to small molecule inhibitor G659 | PDB:4U81 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [4] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 VGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL253 VEMAVGRYPI263 PPPDAKELEL 273 MFPPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE333 FQDFVNKCLI343 KNPAERADLK 353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTIGLN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3EY or .3EY2 or .3EY3 or :33EY;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:97 or .A:99 or .A:115 or .A:118 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
3.115
ASN78
3.933
GLY79
4.093
GLY80
3.261
VAL81
4.994
LYS97
2.758
ILE99
4.302
LEU115
3.741
LEU118
3.925
VAL127
3.508
GLY128
4.114
PHE129
4.045
|
|||||
| Ligand Name: N-{[(2r)-2,3-Dihydroxypropyl]oxy}-3-[(2-Fluoro-4-Iodophenyl)amino]furo[3,2-C]pyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | PDB:3V01 | ||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | No | [21] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 VGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL253 VEMAVGRYPI263 PPPDAKELEL 273 MFPPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE333 FQDFVNKCLI343 KNPAERADLK 353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTIGLN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3V0 or .3V02 or .3V03 or :33V0;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:127 or .A:128 or .A:141 or .A:143 or .A:190 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
3.337
ASN78
3.430
GLY79
3.755
GLY80
3.594
LYS97
2.699
ILE99
4.224
LEU115
3.842
LEU118
4.043
VAL127
3.281
GLY128
4.658
ILE141
3.678
|
|||||
| Ligand Name: 3-[(4-Cyclopropyl-2-Fluorophenyl)amino]-N-(2-Hydroxyethoxy)furo[3,2-C]pyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | MEK 1 kinase bound to G799 | PDB:4U80 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [4] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 VGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL253 VEMAVGRYPI263 PPPDAKELEL 273 MFPPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE333 FQDFVNKCLI343 KNPAERADLK 353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3EX or .3EX2 or .3EX3 or :33EX;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
3.935
ASN78
3.262
GLY79
3.997
GLY80
3.038
LYS97
3.139
ILE99
4.925
LEU115
4.106
LEU118
3.947
VAL127
3.511
GLY128
3.954
PHE129
3.978
ILE141
3.601
|
|||||
| Ligand Name: N-(5-{3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]phenyl}-1,3,4-Oxadiazol-2-Yl)ethane-1,2-Diamine | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | PDB:3EQB | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | No | [22] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 VGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL253 VEMAVGRYPI263 PPPDAKELEL 273 MFPPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE333 FQDFVNKCLI343 KNPAERADLK 353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTIGLN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LUG or .LUG2 or .LUG3 or :3LUG;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
3.061
ASN78
3.141
GLY79
3.921
GLY80
4.120
LYS97
2.340
ILE99
4.281
LEU115
3.298
LEU118
3.628
ILE126
4.565
VAL127
3.081
GLY128
4.676
PHE129
4.827
|
|||||
| Ligand Name: 2-[(4-Ethynyl-2-Fluorophenyl)amino]-3,4-Difluoro-N-(2-Hydroxyethoxy)benzamide | Ligand Info | |||||
| Structure Description | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | PDB:2P55 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [23] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 VGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL253 VEMAVGRYPI263 PPPDAKELEL 273 MFPPMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE333 FQDFVNKCLI343 KNPAERADLK 353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTIGLN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MRA or .MRA2 or .MRA3 or :3MRA;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:192 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
3.281
ASN78
2.668
GLY79
4.031
GLY80
3.890
LYS97
2.294
ILE99
4.500
LEU115
3.150
LEU118
3.163
ILE126
4.155
VAL127
1.888
GLY128
3.393
PHE129
4.162
ILE141
3.174
|
|||||
| Ligand Name: 5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the human mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgADP | PDB:3MBL | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [24] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 NSFVGTRSYM230 SPERLQGTHY240 SVQSDIWSMG250 LSLVEMAVGR260 YPIPPPDAKE 270 LELMFPMAIF311 ELLDYIVNEP321 PPKLPSGVFS331 LEFQDFVNKC341 LIKNPAERAD 351 LKQLMVHAFI361 KRSDAEEVDF371 AGWLCSTIGL381
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LSG or .LSG2 or .LSG3 or :3LSG;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
3.771
ASN78
2.942
GLY79
4.944
GLY80
4.964
LYS97
2.674
ILE99
4.664
LEU115
3.658
LEU118
4.085
ILE126
4.693
VAL127
3.252
GLY128
4.297
PHE129
4.721
ILE141
3.651
|
|||||
| Ligand Name: 2-[5-[Ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol | Ligand Info | |||||
| Structure Description | MEK1 in complex with compound 4 | PDB:7B7R | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [12] |
| PDB Sequence |
LYFQLEELEL
42 DEQQRKRLEA52 FLTQKQKVGE62 LKDDDFEKIS72 ELGAGNGGVV82 FKVSHKPSGL 92 VMARKLIHLE102 IKPAIRNQII112 RELQVLHECN122 SPYIVGFYGA132 FYSDGEISIC 142 MEHMDGGSLD152 QVLKKAGRIP162 EQILGKVSIA172 VIKGLTYLRE182 KHKIMHRDVK 192 PSNILVNSRG202 EIKLCDFGVS212 GQLIDSMGTR227 SYMSPERLQG237 THYSVQSDIW 247 SMGLSLVEMA257 VGRYPIMAIF311 ELLDYIVNEP321 PPKLPSGVFS331 LEFQDFVNKC 341 LIKNPAERAD351 LKQLMVHAFI361 KRSDAEEVDF371 AGWLCSTIGL381 N |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T1K or .T1K2 or .T1K3 or :3T1K;style chemicals stick;color identity;select .A:97 or .A:99 or .A:115 or .A:118 or .A:127 or .A:141 or .A:143 or .A:190 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-methoxyphenyl)-2-[(2S)-3-oxothiomorpholin-2-yl]acetamide | Ligand Info | |||||
| Structure Description | MEK1 in complex with compound 23 | PDB:7B9L | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [12] |
| PDB Sequence |
LYFQLEELEL
42 DEQQRKRLEA52 FLTQKQKVGE62 LKDDDFEKIS72 ELGAGNGGVV82 FKVSHKPSGL 92 VMARKLIHLE102 IKPAIRNQII112 RELQVLHECN122 SPYIVGFYGA132 FYSDGEISIC 142 MEHMDGGSLD152 QVLKKAGRIP162 EQILGKVSIA172 VIKGLTYLRE182 KHKIMHRDVK 192 PSNILVNSRG202 EIKLCDFGVS212 GQLIDSMRSY229 MSPERLQGTH239 YSVQSDIWSM 249 GLSLVEMAVG259 RYPIMAIFEL313 LDYIVNEPPP323 KLPSGVFSLE333 FQDFVNKCLI 343 KNPAERADLK353 QLMVHAFIKR363 SDAEEVDFAG373 WLCSTIGLN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4N or .T4N2 or .T4N3 or :3T4N;style chemicals stick;color identity;select .A:97 or .A:99 or .A:115 or .A:118 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:215 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-iodophenyl)-8H-imidazo[1,2-c]pyrimidin-5-one | Ligand Info | |||||
| Structure Description | MEK1 in complex with compound 6 | PDB:7B94 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
LYFQLEELEL
42 DEQQRKRLEA52 FLTQKQKVGE62 LKDDDFEKIS72 ELGAGNGGVV82 FKVSHKPSGL 92 VMARKLIHLE102 IKPAIRNQII112 RELQVLHECN122 SPYIVGFYGA132 FYSDGEISIC 142 MEHMDGGSLD152 QVLKKAGRIP162 EQILGKVSIA172 VIKGLTYLRE182 KHKIMHRDVK 192 PSNILVNSRG202 EIKLCDFGVS212 GQLIDSMGTR227 SYMSPERLQG237 THYSVQSDIW 247 SMGLSLVEMA257 VGRYPIMAIF311 ELLDYIVNEP321 PPKLPSGVFS331 LEFQDFVNKC 341 LIKNPAERAD351 LKQLMVHAFI361 KRSDAEEVDF371 AGWLCSTIGL381 N |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T3W or .T3W2 or .T3W3 or :3T3W;style chemicals stick;color identity;select .A:97 or .A:99 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1H-indol-2-yl(pyridin-3-yl)methanone | Ligand Info | |||||
| Structure Description | MEK1 in complex with compound 6 | PDB:7B3M | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [12] |
| PDB Sequence |
LYFQLEELEL
42 DEQQRKRLEA52 FLTQKQKVGE62 LKDDDFEKIS72 ELGAGNGGVV82 FKVSHKPSGL 92 VMARKLIHLE102 IKPAIRNQII112 RELQVLHECN122 SPYIVGFYGA132 FYSDGEISIC 142 MEHMDGGSLD152 QVLKKAGRIP162 EQILGKVSIA172 VIKGLTYLRE182 KHKIMHRDVK 192 PSNILVNSRG202 EIKLCDFGVS212 GQLIDSMGTR227 SYMSPERLQG237 THYSVQSDIW 247 SMGLSLVEMA257 VGRYPIGMAI310 FELLDYIVNE320 PPPKLPSGVF330 SLEFQDFVNK 340 CLIKNPAERA350 DLKQLMVHAF360 IKRSDAEEVD370 FAGWLCSTIG380 LN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SU5 or .SU52 or .SU53 or :3SU5;style chemicals stick;color identity;select .A:97 or .A:99 or .A:115 or .A:118 or .A:141 or .A:143 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(2-Hydroxyethoxy)methyl]benzamide | Ligand Info | |||||
| Structure Description | MEK1 with PF-04622664 Bound | PDB:3DV3 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [20] |
| PDB Sequence |
MELKDDDFEK
70 ISELGAGNGG80 VVFKVSHKPS90 GLVMARKLIH100 LEIKPAIRNQ110 IIRELQVLHE 120 CNSPYIVGFY130 GAFYSDGEIS140 ICMEHMDGGS150 LDQVLKKAGR160 IPEQILGKVS 170 IAVIKGLTYL180 REKHKIMHRD190 VKPSNILVNS200 RGEIKLCDFG210 VSGQLIDSMA 220 NGTRSYMSPE233 RLQGTHYSVQ243 SDIWSMGLSL253 VEMAVGRYPI263 PPPDAKELEL 273 MFPMAIFELL314 DYIVNEPPPK324 LPSGVFSLEF334 QDFVNKCLIK344 NPAERADLKQ 354 LMVHAFIKRS364 DAEEVDFAGW374 LCSTIGLN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MEK or .MEK2 or .MEK3 or :3MEK;style chemicals stick;color identity;select .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:188 or .A:189 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219 or .A:234; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN78
4.148
GLY79
4.131
GLY80
3.717
LYS97
3.048
ILE99
4.046
LEU115
3.504
LEU118
3.839
ILE126
4.730
VAL127
3.147
GLY128
4.550
PHE129
4.816
ILE141
3.620
MET143
3.569
HIS188
4.321
|
|||||
| Ligand Name: 2-[(4-Ethynyl-2-Fluorophenyl)amino]-3,4-Difluoro-N-(2-Hydroxyethoxy)-5-{[(2-Hydroxyethoxy)imino]methyl}benzamide | Ligand Info | |||||
| Structure Description | Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4858061 and MgATP | PDB:3OS3 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [13] |
| PDB Sequence |
ELKDDDFEKI
71 SELGAGNGGV81 VFKVSHKPSG91 LVMARKLIHL101 EIKPAIRNQI111 IRELQVLHEC 121 NSPYIVGFYG131 AFYSDGEISI141 CMEHMDGGSL151 DQVLKKAGRI161 PEQILGKVSI 171 AVIKGLTYLR181 EKHKIMHRDV191 KPSNILVNSR201 GEIKLCDFGV211 SGQLIDSMAN 221 SFVGTRSYMS231 PERLQGTHYS241 VQSDIWSMGL251 SLVEMAVGRY261 PIPMAIFELL 314 DYIVNEPPPK324 LPVFSLEFQD336 FVNKCLIKNP346 AERADLKQLM356 VHAFIKRSDA 366 EEVDFAGWLC376 ST
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3OS or .3OS2 or .3OS3 or :33OS;style chemicals stick;color identity;select .A:78 or .A:79 or .A:80 or .A:81 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:189 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219 or .A:222 or .A:234; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN78
3.537
GLY79
4.048
GLY80
2.864
VAL81
4.655
LYS97
2.824
ILE99
3.985
LEU115
3.881
LEU118
3.832
ILE126
4.206
VAL127
3.105
GLY128
4.697
PHE129
4.182
ILE141
3.322
MET143
3.948
|
|||||
| Ligand Name: 2-[(2-Fluoro-4-Iodophenyl)amino]-5,5-Dimethyl-8-Oxo-N-[(3r)-Piperidin-3-Yl]-5,6,7,8-Tetrahydro-4h-Thieno[2,3-C]azepine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human MEK-1 kinase in complex with UCB1353770 and AMPPNP | PDB:3SLS | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [25] |
| PDB Sequence |
MTLQQRKRLE
51 AFLTQKQKVG61 ELKDDDFEKI71 SELGAGNGGV81 VFKVSHKPSG91 LVMARKLIHL 101 EIKPAIRNQI111 IRELQVLHEC121 NSPYIVGFYG131 AFYSDGEISI141 CMEHMDGGSL 151 DQVLKKAGRI161 PEQILGKVSI171 AVIKGLTYLR181 EKHKIMHRDV191 KPSNILVNSR 201 GEIKLCDFGV211 SGQLIFVGTR227 SYMSPERLQG237 THYSVQSDIW247 SMGLSLVEMA 257 VGRYPIGAIF273 ELLDYIVNEP283 PPKLPSGVFS293 LEFQDFVNKC303 LIKNPAERAD 313 LKQLMVHAFI323 KRSDAEEVDF333 AGWLCSTIGL343 NQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .77D or .77D2 or .77D3 or :377D;style chemicals stick;color identity;select .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:101 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:139 or .A:141 or .A:143 or .A:190 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN78
3.725
GLY79
3.792
GLY80
4.257
LYS97
3.103
ILE99
3.471
LEU101
4.208
LEU115
3.605
LEU118
4.022
ILE126
4.753
VAL127
3.167
GLY128
4.704
PHE129
4.722
|
|||||
| Ligand Name: N-[(2s)-2,3-Bis(Oxidanyl)propoxy]-3,4-Bis(Fluoranyl)-2-[(2-Fluoranyl-4-Iodanyl-Phenyl)amino]benzamide | Ligand Info | |||||
| Structure Description | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | PDB:4AN3 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [5] |
| PDB Sequence |
MALGELKDDD
67 FEKISELGAG77 NGGVVFKVSH87 KPSGLVMARK97 LIHLEIKPAI107 RNQIIRELQV 117 LHECNSPYIV127 GFYGAFYSDG137 EISICMEHMD147 GGSLDQVLKK157 AGRIPEQILG 167 KVSIAVIKGL177 TYLREKHKIM187 HRDVKPSNIL197 VNSRGEIKLC207 DFGVSGQLID 217 EMANEGTRSY229 MSPERLQGTH239 YSVQSDIWSM249 GLSLVEMAVG259 RYPRPPMAIF 311 ELLDYIVNEP321 PPKLPSAVFS331 LEFQDFVNKC341 LIKNPAERAD351 LKQLMVHAFI 361 KRSDAEEVDF371 AGWLCSTIGL381
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5Y0 or .5Y02 or .5Y03 or :35Y0;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY77
4.888
ASN78
3.422
GLY79
3.488
GLY80
4.515
LYS97
2.780
ILE99
3.993
LEU115
3.607
LEU118
3.832
ILE126
4.973
VAL127
3.436
GLY128
4.546
PHE129
4.843
ILE141
3.470
|
|||||
| Ligand Name: [3-(Aminomethyl)-3-Oxidanyl-Azetidin-1-Yl]-[3,4-Bis(Fluoranyl)-2-[(2-Fluoranyl-4-Iodanyl-Phenyl)amino]phenyl]methanone | Ligand Info | |||||
| Structure Description | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | PDB:4ANB | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [5] |
| PDB Sequence |
MALGELKDDD
67 FEKISELGAG77 NGGVVFKVSH87 KPSGLVMARK97 LIHLEIKPAI107 RNQIIRELQV 117 LHECNSPYIV127 GFYGAFYSDG137 EISICMEHMD147 GGSLDQVLKK157 AGRIPEQILG 167 KVSIAVIKGL177 TYLREKHKIM187 HRDVKPSNIL197 VNSRGEIKLC207 DFGVSGQLID 217 EMANEFVGTR227 SYMSPERLQG237 THYSVQSDIW247 SMGLSLVEMA257 VGRYPRPPMA 309 IFELLDYIVN319 EPPPKLPSAV329 FSLEFQDFVN339 KCLIKNPAER349 ADLKQLMVHA 359 FIKRSDAEEV369 DFAGWLCSTI379 GL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YQY or .YQY2 or .YQY3 or :3YQY;style chemicals stick;color identity;select .A:78 or .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:192 or .A:195 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN78
3.497
LYS97
2.630
ILE99
4.372
LEU115
3.393
LEU118
3.859
ILE126
4.952
VAL127
3.430
GLY128
4.936
PHE129
4.980
ILE141
3.566
MET143
3.793
ASP190
2.956
|
|||||
| Ligand Name: [3,4-Bis(Fluoranyl)-2-[(2-Fluoranyl-4-Iodanyl-Phenyl)amino]phenyl]-(3-Oxidanylazetidin-1-Yl)methanone | Ligand Info | |||||
| Structure Description | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | PDB:4AN9 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [5] |
| PDB Sequence |
MALGELKDDD
67 FEKISELGAG77 NGGVVFKVSH87 KPSGLVMARK97 LIHLEIKPAI107 RNQIIRELQV 117 LHECNSPYIV127 GFYGAFYSDG137 EISICMEHMD147 GGSLDQVLKK157 AGRIPEQILG 167 KVSIAVIKGL177 TYLREKHKIM187 HRDVKPSNIL197 VNSRGEIKLC207 DFGVSGQLID 217 EMANEVGTRS228 YMSPERLQGT238 HYSVQSDIWS248 MGLSLVEMAV258 GRYPRPPMAI 310 FELLDYIVNE320 PPPKLPSAVF330 SLEFQDFVNK340 CLIKNPAERA350 DLKQLMVHAF 360 IKRSDAEEVD370 FAGWLCSTIG380 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2P7 or .2P72 or .2P73 or :32P7;style chemicals stick;color identity;select .A:97 or .A:99 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:129 or .A:141 or .A:143 or .A:190 or .A:192 or .A:195 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:215 or .A:216 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS97
2.533
ILE99
4.094
LEU115
3.699
LEU118
3.645
ILE126
4.949
VAL127
3.777
GLY128
4.861
PHE129
4.999
ILE141
3.474
MET143
3.643
ASP190
2.505
LYS192
4.664
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation. Proc Natl Acad Sci U S A. 2021 Sep 7;118(36):e2107207118. | ||||
| REF 2 | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in complex with an inhibitor and MgATP | ||||
| REF 3 | RDEA119/BAY 869766: a potent, selective, allosteric inhibitor of MEK1/2 for the treatment of cancer.Cancer Res.2009 Sep 1;69(17):6839-47. | ||||
| REF 4 | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg Med Chem Lett. 2014 Oct 1;24(19):4714-4723. | ||||
| REF 5 | Novel Carboxamide-Based Allosteric MEK Inhibitors: Discovery and Optimization Efforts toward XL518 (GDC-0973). ACS Med Chem Lett. 2012 Apr 9;3(5):416-21. | ||||
| REF 6 | Disruption of CRAF-mediated MEK activation is required for effective MEK inhibition in KRAS mutant tumors. Cancer Cell. 2014 May 12;25(5):697-710. | ||||
| REF 7 | Architecture of autoinhibited and active BRAF-MEK1-14-3-3 complexes. Nature. 2019 Nov;575(7783):545-550. | ||||
| REF 8 | Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases. Mol Cancer Ther. 2016 Oct;15(10):2388-2398. | ||||
| REF 9 | Discovery of TAK-733, a potent and selective MEK allosteric site inhibitor for the treatment of cancer. Bioorg Med Chem Lett. 2011 Mar 1;21(5):1315-9. | ||||
| REF 10 | Crystal structures of MEK1 binary and ternary complexes with nucleotides and inhibitors. Biochemistry. 2009 Mar 31;48(12):2661-74. | ||||
| REF 11 | Structure of the BRAF-MEK complex reveals a kinase activity independent role for BRAF in MAPK signaling. Cancer Cell. 2014 Sep 8;26(3):402-413. | ||||
| REF 12 | Fragment-Based Discovery of Novel Allosteric MEK1 Binders. ACS Med Chem Lett. 2021 Jan 27;12(2):302-308. | ||||
| REF 13 | Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent. Bioorg Med Chem Lett. 2011 Mar 15;21(6):1795-801. | ||||
| REF 14 | The use of virtual screening and differential scanning fluorimetry for the rapid identification of fragments active against MEK1. Bioorg Med Chem Lett. 2013 Jun 15;23(12):3620-6. | ||||
| REF 15 | Mek1 adopts DFG-out conformation when bound to an analog of E6201. | ||||
| REF 16 | An Automated Microscale Thermophoresis Screening Approach for Fragment-Based Lead Discovery. J Biomol Screen. 2016 Apr;21(4):414-21. | ||||
| REF 17 | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action. J Med Chem. 2022 Mar 10;65(5):4350-4366. | ||||
| REF 18 | Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition. Nat Struct Mol Biol. 2004 Dec;11(12):1192-7. | ||||
| REF 19 | Optimization of allosteric MEK inhibitors. Part 1: Venturing into underexplored SAR territories. Bioorg Med Chem Lett. 2013 Apr 15;23(8):2384-90. | ||||
| REF 20 | Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?. Bioorg Med Chem Lett. 2009 Jan 1;19(1):226-9. | ||||
| REF 21 | Discovery of novel allosteric mitogen-activated protein kinase kinase (MEK) 1,2 inhibitors possessing bidentate Ser212 interactions. J Med Chem. 2012 May 24;55(10):4594-604. | ||||
| REF 22 | 2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase). Bioorg Med Chem Lett. 2008 Dec 1;18(23):6171-4. | ||||
| REF 23 | 4-anilino-5-carboxamido-2-pyridone derivatives as noncompetitive inhibitors of mitogen-activated protein kinase kinase. J Med Chem. 2007 Oct 18;50(21):5090-102. | ||||
| REF 24 | Structure-based design and synthesis of pyrrole derivatives as MEK inhibitors. Bioorg Med Chem Lett. 2010 Jul 15;20(14):4156-8. | ||||
| REF 25 | Engineering human MEK-1 for structural studies: A case study of combinatorial domain hunting. J Struct Biol. 2012 Feb;177(2):329-34. | ||||
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