Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T53159 Target Info
Target Name ERK activator kinase 7 (MAP2K7)
Synonyms Stress-activated protein kinase kinase 4; SKK4; SAPKK4; SAPKK-4; SAPK kinase 4; PRKMK7; Mitogen-activated protein kinase kinase 7; MKK7; MEK7; MEK 7; MAPKK 7; MAPK/ERK kinase7; MAPK/ERK kinase 7; MAP kinase kinase 7; JNKK2; JNKK 2; JNK-activating kinase 2; JNK kinase 2; JNK activating kinase 2; Dual specificity mitogen-activated protein kinase kinase 7; C-Jun N-terminal kinase kinase 2
Target Type Literature-reported Target
Gene Name MAP2K7
Biochemical Class Kinase
UniProt ID
MP2K7_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Ibrutinib Ligand Info
Structure Description Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site PDB:6YZ4
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
KQTGYLTIGG
126
QRYQAEINDL
136
ENLGEMGGQV
150
WKMRFRKTGH
160
VIAVKQMRRS
170

GNKEENKRIL
180
MDLDVVLKSH
190
DCPYIVQCFG
200
TFITNTDVFI
210
AMELMGTCAE
220

KLKKRMQGPI
230
PERILGKMTV
240
AIVKALYYLK
250
EKHGVIHRDV
260
KPSNILLDER
270

GQIKLCDFGI
280
SGRLGCAAYM
300
APERIDPPDP
310
TKPDYDIRAD
320
VWSLGISLVE
330

LATGQFPYKN
340
CKTDFEVLTK
350
VLQEEPPLLP
360
GHMGFSGDFQ
370
SFVKDCLTKD
380

HRKRPKYNKL
390
LEHSFIKRYE
400
TLEVDVASWF
410
KDVMAKTESP
420
Residue
Distance (Å)
GLY120
4.219
TYR121
3.552
LEU122
3.609
ALA131
4.187
ILE133
3.579
LEU136
3.772
ASN138
3.523
TRP151
3.587
MET153
3.588
Residue
Distance (Å)
VAL164
3.943
GLN166
4.188
GLY200
3.685
THR201
3.604
PHE202
3.712
THR204
4.589
PHE209
3.288
ILE210
4.776
ALA211
3.884
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 3-Sulfinoalanine Ligand Info
Structure Description Crystal structure of MKK7 (MAP2K7) in complex with K00007 PDB:6YG4
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
TGYLTIGGQR
128
YQAEINDLEN
138
LGEMGQVWKM
153
RFRKTGHVIA
163
VKQMRRSGNK
173

EENKRILMDL
183
DVVLKSHDCP
193
YIVQCFGTFI
203
TNTDVFIAME
213
LMGTAEKLKK
224

RMQGPIPERI
234
LGKMTVAIVK
244
ALYYLKEKHG
254
VIHRDVKPSN
264
ILLDERGQIK
274

LDFGISGIRA
319
DVWSLGISLV
329
ELATGQFPYK
339
NCKTDFEVLT
349
KVLQEEPPLL
359

PGHMGFSGDF
369
QSFVKDCLTK
379
DHRKRPKYNK
389
LLEHSFIKRY
399
ETLEVDVASW
409

FKDVMAKT
Residue
Distance (Å)
GLY143
4.369
GLY216
4.778
THR217
1.321
ALA219
1.343
GLU220
3.155
LYS221
3.134
Residue
Distance (Å)
LEU222
3.020
PRO262
4.193
SER263
3.483
ILE265
3.022
LEU266
3.452
LEU267
4.393
Ligand Name: Cysteine Sulfenic Acid Ligand Info
Structure Description Crystal structure of MKK7 (MAP2K7) in complex with K00007 PDB:6YG4
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
TGYLTIGGQR
128
YQAEINDLEN
138
LGEMGQVWKM
153
RFRKTGHVIA
163
VKQMRRSGNK
173

EENKRILMDL
183
DVVLKSHDCP
193
YIVQCFGTFI
203
TNTDVFIAME
213
LMGTAEKLKK
224

RMQGPIPERI
234
LGKMTVAIVK
244
ALYYLKEKHG
254
VIHRDVKPSN
264
ILLDERGQIK
274

LDFGISGIRA
319
DVWSLGISLV
329
ELATGQFPYK
339
NCKTDFEVLT
349
KVLQEEPPLL
359

PGHMGFSGDF
369
QSFVKDCLTK
379
DHRKRPKYNK
389
LLEHSFIKRY
399
ETLEVDVASW
409

FKDVMAKT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:196 or .A:257 or .A:263 or .A:264 or .A:265 or .A:266 or .A:274 or .A:275 or .A:277 or .A:278 or .A:280; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL196
4.443
HIS257
4.768
SER263
3.701
ASN264
2.730
ILE265
4.801
LEU266
4.161
Residue
Distance (Å)
LYS274
3.822
LEU275
1.339
ASP277
1.328
PHE278
3.258
ILE280
4.279
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide Ligand Info
Structure Description MAP2K7 C276S mutant-inhibitor PDB:5Z1D
Method X-ray diffraction Resolution 2.28 Å Mutation No [2]
PDB Sequence
TGYLTIGGQR
128
YQAEINDLEN
138
LGEMGQVWKM
153
RFRKTGHVIA
163
VKQMRRSGNK
173

EENKRILMDL
183
DVVLKSHDCP
193
YIVQCFGTFI
203
TNTDVFIAME
213
LMGTCAEKLK
223

KRMQGPIPER
233
ILGKMTVAIV
243
KALYYLKEKH
253
GVIHRDVKPS
263
NILLDERGQI
273

KLSDFGISGC
296
AAYMAPERID
306
PPRADVWSLG
325
ISLVELATGQ
335
FPYKNCKTDF
345

EVLTKVLQEE
355
PPLLPGHMGF
365
SGDFQSFVKD
375
CLTKDHRKRP
385
KYNKLLEHSF
395

IKRYETLEVD
405
VASWFKDVMA
415
KTES
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .95U or .95U2 or .95U3 or :395U;style chemicals stick;color identity;select .A:142 or .A:150 or .A:163 or .A:165 or .A:182 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.745
VAL150
4.986
ALA163
3.860
LYS165
3.201
ASP182
4.923
VAL196
4.568
MET212
4.114
GLU213
2.787
LEU214
3.630
Residue
Distance (Å)
MET215
2.977
GLY216
3.396
THR217
3.627
CYS218
1.878
GLU220
4.274
LYS221
3.035
SER263
4.062
LEU266
3.857
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 5Z-7-Oxozeaenol Ligand Info
Structure Description THE STRUCTURE OF MAP2K7 IN COMPLEX WITH 5Z-7-oxozeaenol PDB:3WZU
Method X-ray diffraction Resolution 3.01 Å Mutation No [3]
PDB Sequence
GYLTIGGQRY
129
QAEINDLENL
139
GEMGSGTCGQ
149
VWKMRFRKTG
159
HVIAVKQMRR
169

SGNKVVLKSH
190
DCPYIVQCFG
200
TFITNTDVFI
210
AMELMGTCAE
220
KLKKRMQGPI
230

PERILGKMTV
240
AIVKALYYLK
250
EKHGVIHRDV
260
KPSNILLDER
270
GQIKLCDFGA
294

GCAAYMAPER
304
IDPPPDYDIR
318
ADVWSLGISL
328
VELATGQFPY
338
KNCKTDFEVL
348

TKVLQEEPPL
358
LPGHMGFSGD
368
FQSFVKDCLT
378
KDHRKRPKYN
388
KLLEHSFIKR
398

YETLEVDVAS
408
WFKDVMAKTE
418
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:142 or .A:143 or .A:145 or .A:146 or .A:147 or .A:150 or .A:163 or .A:165 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:221 or .A:263 or .A:264 or .A:266 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.532
GLY143
3.534
GLY145
3.409
THR146
2.511
CYS147
3.953
VAL150
4.044
ALA163
3.750
LYS165
3.113
VAL196
4.482
MET212
2.965
GLU213
2.878
Residue
Distance (Å)
LEU214
4.209
MET215
3.101
GLY216
3.761
THR217
4.221
CYS218
1.821
LYS221
3.194
SER263
3.166
ASN264
4.999
LEU266
3.409
CYS276
4.543
Ligand Name: 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynyl-benzamide Ligand Info
Structure Description Crystal structure of MAP2K7 complexed with a covalent inhibitor 12 PDB:7CBX
Method X-ray diffraction Resolution 2.06 Å Mutation Yes [4]
PDB Sequence
TGYLTIGGQR
128
YQAEINDLEN
138
LGEMGSGTCG
148
QVWKMRFRKT
158
GHVIAVKQMR
168

RSGNKEENKR
178
ILMDLDVVLK
188
SHDCPYIVQC
198
FGTFITNTDV
208
FIAMELMGTS
218

AEKLKKRMQG
228
PIPERILGKM
238
TVAIVKALYY
248
LKEKHGVIHR
258
DVKPSNILLD
268

ERGQIKLCDF
278
GISGRCAAYM
300
APERIDPPDI
317
RADVWSLGIS
327
LVELATGQFP
337

YKNCKTDFEV
347
LTKVLQEEPP
357
LLPGHMGFSG
367
DFQSFVKDCL
377
TKDHRKRPKY
387

NKLLEHSFIK
397
RYETLEVDVA
407
SWFKDVMAKT
417
E
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FU6 or .FU62 or .FU63 or :3FU6;style chemicals stick;color identity;select .A:142 or .A:144 or .A:152 or .A:163 or .A:165 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266 or .A:276 or .A:277; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.250
SER144
4.245
LYS152
4.255
ALA163
4.082
LYS165
4.944
VAL196
4.157
MET212
4.024
GLU213
2.582
LEU214
3.549
MET215
2.643
Residue
Distance (Å)
GLY216
3.238
THR217
3.728
SER218
2.052
GLU220
3.858
LYS221
4.141
SER263
3.248
LEU266
3.630
CYS276
3.585
ASP277
2.889
Ligand Name: 1-[(3R)-3-[4-amino-3-[1-(2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one Ligand Info
Structure Description Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine PDB:7OVI
Method X-ray diffraction Resolution 1.95 Å Mutation No [5]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGSGGQ
149
VWKMRFRKTG
159
HVIAVKQMRR
169

SGNKEENKRI
179
LMDLDVVLKS
189
HDCPYIVQCF
199
GTFITNTDVF
209
IAMELMGTCA
219

EKLKKRMQGP
229
IPERILGKMT
239
VAIVKALYYL
249
KEKHGVIHRD
259
VKPSNILLDE
269

RGQIKLCDFG
279
IRADVWSLGI
326
SLVELATGQF
336
PYKNCKTDFE
346
VLTKVLQEEP
356

PLLPGHMGFS
366
GDFQSFVKDC
376
LTKDHRKRPK
386
YNKLLEHSFI
396
KRYETLEVDV
406

ASWFKDVMAK
416
TE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2GI or .2GI2 or .2GI3 or :32GI;style chemicals stick;color identity;select .A:142 or .A:143 or .A:145 or .A:150 or .A:163 or .A:165 or .A:179 or .A:182 or .A:183 or .A:186 or .A:196 or .A:210 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266 or .A:276 or .A:277; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.615
GLY143
3.476
GLY145
4.515
VAL150
4.265
ALA163
3.780
LYS165
3.441
ILE179
3.475
ASP182
3.710
LEU183
3.535
VAL186
4.284
VAL196
3.760
ILE210
3.960
MET212
3.457
Residue
Distance (Å)
GLU213
2.779
LEU214
3.819
MET215
2.856
GLY216
4.662
THR217
4.675
CYS218
1.767
GLU220
3.630
LYS221
3.304
SER263
4.026
LEU266
3.571
CYS276
4.185
ASP277
3.463
Ligand Name: 1-[(3R)-3-[4-amino-3-[1-(5-bromo-2-hydroxyphenyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one Ligand Info
Structure Description Protein kinase MKK7 in complex with 5-bromo-2-hydroxyphenyl-substituted pyrazolopyrimidine PDB:7OVK
Method X-ray diffraction Resolution 2.05 Å Mutation No [5]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGGQVW
151
KMRFRKTGHV
161
IAVKQMRRSG
171

NKEENKRILM
181
DLDVVLKSHD
191
CPYIVQCFGT
201
FITNTDVFIA
211
MELMGTCAEK
221

LKKRMQGPIP
231
ERILGKMTVA
241
IVKALYYLKE
251
KHGVIHRDVK
261
PSNILLDERG
271

QIKLCDFADV
321
WSLGISLVEL
331
ATGQFPYKNC
341
KTDFEVLTKV
351
LQEEPPLLPG
361

HMGFSGDFQS
371
FVKDCLTKDH
381
RKRPKYNKLL
391
EHSFIKRYET
401
LEVDVASWFK
411

DVMAKT
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2I5 or .2I52 or .2I53 or :32I5;style chemicals stick;color identity;select .A:142 or .A:143 or .A:150 or .A:163 or .A:165 or .A:179 or .A:182 or .A:183 or .A:186 or .A:196 or .A:210 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:262 or .A:263 or .A:266 or .A:276 or .A:277; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.416
GLY143
3.462
VAL150
4.233
ALA163
3.789
LYS165
3.982
ILE179
4.263
ASP182
3.622
LEU183
3.598
VAL186
4.459
VAL196
3.954
ILE210
4.051
MET212
3.481
GLU213
2.853
Residue
Distance (Å)
LEU214
3.920
MET215
2.965
GLY216
4.763
THR217
4.708
CYS218
1.815
GLU220
4.809
LYS221
4.345
PRO262
4.692
SER263
3.225
LEU266
3.868
CYS276
4.548
ASP277
2.997
Ligand Name: 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one Ligand Info
Structure Description Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1k PDB:6QG7
Method X-ray diffraction Resolution 2.10 Å Mutation No [6]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGSGTC
147
GQVWKMRFRK
157
TGHVIAVKQM
167

RRSGNKEENK
177
RILMDLDVVL
187
KSHDCPYIVQ
197
CFGTFITNTD
207
VFIAMELMGT
217

CAEKLKKRMQ
227
GPIPERILGK
237
MTVAIVKALY
247
YLKEKHGVIH
257
RDVKPSNILL
267

DERGQIKLCD
277
FGISGRLAGC
296
AAYMAPERID
306
PIRADVWSLG
325
ISLVELATGQ
335

FPYKNCKTDF
345
EVLTKVLQEE
355
PPLLPGHMGF
365
SGDFQSFVKD
375
CLTKDHRKRP
385

KYNKLLEHSF
395
IKRYETLEVD
405
VASWFKDVMA
415
KT
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HL or .6HL2 or .6HL3 or :36HL;style chemicals stick;color identity;select .A:142 or .A:143 or .A:145 or .A:146 or .A:150 or .A:163 or .A:165 or .A:182 or .A:196 or .A:210 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266 or .A:276 or .A:277; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.816
GLY143
3.598
GLY145
4.257
THR146
4.953
VAL150
4.019
ALA163
3.124
LYS165
3.627
ASP182
3.230
VAL196
4.819
ILE210
4.971
MET212
3.330
Residue
Distance (Å)
GLU213
2.944
LEU214
4.018
MET215
3.122
GLY216
4.409
CYS218
1.707
GLU220
4.538
LYS221
3.255
SER263
3.474
LEU266
4.213
CYS276
4.101
ASP277
3.725
Ligand Name: 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one Ligand Info
Structure Description The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 4a PDB:6IB2
Method X-ray diffraction Resolution 2.10 Å Mutation No [7]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGQVWK
152
MRFRKTGHVI
162
AVKQMRRSGN
172

KEENKRILMD
182
LDVVLKSHDC
192
PYIVQCFGTF
202
ITNTDVFIAM
212
ELMGTCAEKL
222

KKRMQGPIPE
232
RILGKMTVAI
242
VKALYYLKEK
252
HGVIHRDVKP
262
SNILLDERGQ
272

IKLCDFAYMA
301
PERIDRADVW
322
SLGISLVELA
332
TGQFPYKKCK
342
TDFEVLTKVL
352

QEEPPLLPGH
362
MGFSGDFQSF
372
VKDCLTKDHR
382
KRPKYNKLLE
392
HSFIKRYETL
402

EVDVASWFKD
412
VMAKT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .862 or .8622 or .8623 or :3862;style chemicals stick;color identity;select .A:142 or .A:143 or .A:150 or .A:163 or .A:165 or .A:178 or .A:179 or .A:182 or .A:183 or .A:186 or .A:196 or .A:210 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:220 or .A:221 or .A:262 or .A:263 or .A:266 or .A:276 or .A:277; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.192
GLY143
3.611
VAL150
4.298
ALA163
3.761
LYS165
3.552
ARG178
4.140
ILE179
3.061
ASP182
3.268
LEU183
3.326
VAL186
4.585
VAL196
3.647
ILE210
4.930
MET212
3.250
Residue
Distance (Å)
GLU213
2.496
LEU214
3.567
MET215
2.627
GLY216
4.601
CYS218
1.684
GLU220
4.571
LYS221
3.712
PRO262
4.948
SER263
3.327
LEU266
3.764
CYS276
3.692
ASP277
3.552
Ligand Name: 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one Ligand Info
Structure Description Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine inhibitor 1h PDB:6QG4
Method X-ray diffraction Resolution 2.30 Å Mutation No [6]
PDB Sequence
QTGYLTIGQR
128
YQAEINDLEN
138
LGEMGQVWKM
153
RFRKTGHVIA
163
VKQMRRSGNK
173

EENKRILMDL
183
DVVLKSHDCP
193
YIVQCFGTFI
203
TNTDVFIAME
213
LMGTCAEKLK
223

KRMQGPIPER
233
ILGKMTVAIV
243
KALYYLKEKH
253
GVIHRDVKPS
263
NILLDERGQI
273

KLCDFGISGR
283
AAYMAPERID
306
PIRADVWSLG
325
ISLVELATGQ
335
FPYKNCKTDF
345

EVLTKVLQEE
355
PPLLPGHMGF
365
SGDFQSFVKD
375
CLTKDHRKRP
385
KYNKLLEHSF
395

IKRYETLEVD
405
VASWFKDVMA
415
KT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J0E or .J0E2 or .J0E3 or :3J0E;style chemicals stick;color identity;select .A:142 or .A:143 or .A:150 or .A:163 or .A:165 or .A:182 or .A:186 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:221 or .A:263 or .A:266 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.220
GLY143
3.944
VAL150
4.082
ALA163
3.741
LYS165
3.461
ASP182
2.565
VAL186
4.281
VAL196
3.870
MET212
3.341
GLU213
2.963
Residue
Distance (Å)
LEU214
3.917
MET215
3.022
GLY216
4.732
THR217
4.690
CYS218
1.761
LYS221
2.535
SER263
3.348
LEU266
3.874
CYS276
3.873
Ligand Name: 1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one Ligand Info
Structure Description Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine PDB:7OVJ
Method X-ray diffraction Resolution 2.35 Å Mutation No [5]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGSGGQ
149
VWKMRFRKTG
159
HVIAVKQMRR
169

SGNKEENKRI
179
LMDLDVVLKS
189
HDCPYIVQCF
199
GTFITNTDVF
209
IAMELMGTCA
219

EKLKKRMQGP
229
IPERILGKMT
239
VAIVKALYYL
249
KEKHGVIHRD
259
VKPSNILLDE
269

RGQIKLCDFG
279
GCAAYMAPER
304
IDPIRADVWS
323
LGISLVELAT
333
GQFPYKNCKT
343

DFEVLTKVLQ
353
EEPPLLPGHM
363
GFSGDFQSFV
373
KDCLTKDHRK
383
RPKYNKLLEH
393

SFIKRYETLE
403
VDVASWFKDV
413
MAKTRS
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .24N or .24N2 or .24N3 or :324N;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:150 or .A:163 or .A:165 or .A:179 or .A:182 or .A:183 or .A:186 or .A:196 or .A:210 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266 or .A:276 or .A:277; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.162
GLY143
3.736
SER144
4.859
VAL150
4.009
ALA163
3.911
LYS165
3.709
ILE179
3.261
ASP182
3.570
LEU183
3.455
VAL186
4.450
VAL196
3.827
ILE210
3.994
MET212
3.254
Residue
Distance (Å)
GLU213
3.097
LEU214
3.842
MET215
2.832
GLY216
4.536
THR217
4.986
CYS218
1.766
GLU220
4.518
LYS221
3.236
SER263
3.545
LEU266
3.702
CYS276
4.364
ASP277
3.365
Ligand Name: 1-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one Ligand Info
Structure Description Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1m PDB:6QHR
Method X-ray diffraction Resolution 2.52 Å Mutation No [6]
PDB Sequence
KQTGYLTIGG
126
QRYQAEINDL
136
ENLGEMGSGT
146
CGQVWKMRFR
156
KTGHVIAVKQ
166

MRRSGNKEEN
176
KRILMDLDVV
186
LKSHDCPYIV
196
QCFGTFITNT
206
DVFIAMELMG
216

TCAEKLKKRM
226
QGPIPERILG
236
KMTVAIVKAL
246
YYLKEKHGVI
256
HRDVKPSNIL
266

LDERGQIKLC
276
DFGISGRLAG
295
CAAYMAPERI
305
DPPYDIRADV
321
WSLGISLVEL
331

ATGQFPYKNC
341
KTDFEVLTKV
351
LQEEPPLLPG
361
HMGFSGDFQS
371
FVKDCLTKDH
381

RKRPKYNKLL
391
EHSFIKRYET
401
LEVDVASWFK
411
DVMAKT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J3N or .J3N2 or .J3N3 or :3J3N;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:146 or .A:150 or .A:163 or .A:164 or .A:165 or .A:182 or .A:210 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266 or .A:276 or .A:277; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.936
GLY143
4.514
SER144
3.574
THR146
4.813
VAL150
4.078
ALA163
3.623
VAL164
4.903
LYS165
3.360
ASP182
3.310
ILE210
3.619
MET212
3.076
Residue
Distance (Å)
GLU213
2.791
LEU214
3.728
MET215
2.907
GLY216
4.853
CYS218
1.767
GLU220
4.642
LYS221
3.288
SER263
3.738
LEU266
4.249
CYS276
4.601
ASP277
4.939
Ligand Name: 1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one Ligand Info
Structure Description The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a PDB:6IB0
Method X-ray diffraction Resolution 2.60 Å Mutation No [7]
PDB Sequence
KQTGYLTIGG
126
QRYQAEINDL
136
ENLGEMGSGT
146
CGQVWKMRFR
156
KTGHVIAVKQ
166

MRRSGNKEEN
176
KRILMDLDVV
186
LKSHDCPYIV
196
QCFGTFITNT
206
DVFIAMELMG
216

TCAEKLKKRM
226
QGPIPERILG
236
KMTVAIVKAL
246
YYLKEKHGVI
256
HRDVKPSNIL
266

LDERGQIKLC
276
DFGISGRAGC
296
AAYMAPERID
306
PPDPTKPDYD
316
IRADVWSLGI
326

SLVELATGQF
336
PYKNCKTDFE
346
VLTKVLQEEP
356
PLLPGHMGFS
366
GDFQSFVKDC
376

LTKDHRKRPK
386
YNKLLEHSFI
396
KRYETLEVDV
406
ASWFKDVMAK
416
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H8Z or .H8Z2 or .H8Z3 or :3H8Z;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:150 or .A:163 or .A:165 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:221 or .A:263 or .A:266 or .A:276; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.324
GLY143
4.091
SER144
4.263
GLY145
3.765
THR146
4.915
VAL150
3.722
ALA163
4.008
LYS165
4.807
VAL196
3.549
MET212
3.784
Residue
Distance (Å)
GLU213
3.015
LEU214
3.872
MET215
2.817
GLY216
4.605
THR217
4.354
CYS218
1.597
LYS221
3.123
SER263
4.293
LEU266
3.682
CYS276
5.000
Ligand Name: 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one Ligand Info
Structure Description Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidin 1b PDB:6QFT
Method X-ray diffraction Resolution 2.70 Å Mutation No [6]
PDB Sequence
QTGYLTIGQR
128
YQAEINDLEN
138
LGEMGSGTCG
148
QVWKMRFRKT
158
GHVIAVKQMR
168

RSGNKEENKR
178
ILMDLDVVLK
188
SHDCPYIVQC
198
FGTFITNTDV
208
FIAMELMGTC
218

AEKLKKRMQG
228
PIPERILGKM
238
TVAIVKALYY
248
LKEKHGVIHR
258
DVKPSNILLD
268

ERGQIKLCDF
278
GISGRCAAYM
300
APERIDPRAD
320
VWSLGISLVE
330
LATGQFPYKN
340

CKTDFEVLTK
350
VLQEEPPLLP
360
GHMGFSGDFQ
370
SFVKDCLTKD
380
HRKRPKYNKL
390

LEHSFIKRYE
400
TLEVDVASWF
410
KDVMAK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J0B or .J0B2 or .J0B3 or :3J0B;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:150 or .A:163 or .A:165 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:263 or .A:266 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.488
GLY143
3.781
SER144
3.914
GLY145
4.820
THR146
3.324
VAL150
3.685
ALA163
3.871
LYS165
4.330
VAL196
4.591
MET212
3.726
Residue
Distance (Å)
GLU213
2.474
LEU214
3.795
MET215
2.863
GLY216
4.943
THR217
4.819
CYS218
1.735
GLU220
4.809
SER263
3.798
LEU266
3.788
CYS276
4.539
Ligand Name: 1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one Ligand Info
Structure Description Dual specificity mitogen-activated protein kinase kinase 7 in complex with pyrazolopyrimidine 1a PDB:6QHO
Method X-ray diffraction Resolution 2.70 Å Mutation No [6]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGSGTC
147
GQVWKMRFRK
157
TGHVIAVKQM
167

RRSGNKEENK
177
RILMDLDVVL
187
KSHDCPYIVQ
197
CFGTFITNTD
207
VFIAMELMGT
217

CAEKLKKRMQ
227
GPIPERILGK
237
MTVAIVKALY
247
YLKEKHGVIH
257
RDVKPSNILL
267

DERGQIKLCD
277
FGISGRYMAP
302
ERIDPRADVW
322
SLGISLVELA
332
TGQFPYKNCK
342

TDFEVLTKVL
352
QEEPPLLPGH
362
MGFSGDFQSF
372
VKDCLTKDHR
382
KRPKYNKLLE
392

HSFIKRYETL
402
EVDVASWFKD
412
VMAKT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J3H or .J3H2 or .J3H3 or :3J3H;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:146 or .A:150 or .A:163 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.507
GLY143
4.146
SER144
3.158
THR146
4.173
VAL150
4.217
ALA163
3.788
VAL196
4.765
MET212
3.757
GLU213
3.096
Residue
Distance (Å)
LEU214
3.750
MET215
2.964
GLY216
4.706
THR217
4.565
CYS218
1.754
GLU220
4.735
LYS221
2.487
SER263
3.595
LEU266
3.688
Ligand Name: 3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide Ligand Info
Structure Description Protein kinase MKK7 in complex with tolyl-substituted indazole PDB:7OVN
Method X-ray diffraction Resolution 2.90 Å Mutation No [5]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGSGTQ
149
VWKMRFRKTG
159
HVIAVKQMRR
169

SGNKEENKRI
179
LMDLDVVLKS
189
HDCPYIVQCF
199
GTFITNTDVF
209
IAMELMGTCA
219

EKLKKRMQGP
229
IPERILGKMT
239
VAIVKALYYL
249
KEKHGVIHRD
259
VKPSNILLDE
269

RGQIKLCDFG
279
ISGRAGCAAY
299
MAPERIDPPD
309
DIRADVWSLG
325
ISLVELATGQ
335

FPYKNCKTDF
345
EVLTKVLQEE
355
PPLLPGHMGF
365
SGDFQSFVKD
375
CLTKDHRKRP
385

KYNKLLEHSF
395
IKRYETLEVD
405
VASWFKDVMA
415
KTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2I8 or .2I82 or .2I83 or :32I8;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:152 or .A:163 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266 or .A:269 or .A:276 or .A:277; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.892
GLY143
4.468
SER144
3.549
LYS152
3.138
ALA163
3.732
VAL196
4.195
MET212
3.901
GLU213
2.596
LEU214
3.474
MET215
3.051
Residue
Distance (Å)
GLY216
3.166
THR217
3.876
CYS218
1.831
GLU220
4.733
LYS221
3.803
SER263
3.741
LEU266
3.398
GLU269
4.736
CYS276
3.825
ASP277
3.946
Ligand Name: 3-(1H-indazol-3-yl)-N-[[1-[(1R,2R)-2-methoxycyclohexyl]triazol-4-yl]methyl]-5-(propanoylamino)benzamide Ligand Info
Structure Description Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole PDB:7OVL
Method X-ray diffraction Resolution 2.90 Å Mutation No [5]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGQVWK
152
MRFRKTGHVI
162
AVKQMRRSGN
172

KEENKRILMD
182
LDVVLKSHDC
192
PYIVQCFGTF
202
ITNTDVFIAM
212
ELMGTCAEKL
222

KKRMQGPIPE
232
RILGKMTVAI
242
VKALYYLKEK
252
HGVIHRDVKP
262
SNILLDERGQ
272

IKLCDFGISA
294
GCAAYMAPER
304
IDPPDYDIRA
319
DVWSLGISLV
329
ELATGQFPYK
339

NCKTDFEVLT
349
KVLQEEPPLL
359
PGHMGFSGDF
369
QSFVKDCLTK
379
DHRKRPKYNK
389

LLEHSFIKRY
399
ETLEVDVASW
409
FKDVMAKTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1XZ or .1XZ2 or .1XZ3 or :31XZ;style chemicals stick;color identity;select .A:142 or .A:143 or .A:150 or .A:152 or .A:161 or .A:163 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266 or .A:269 or .A:276; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.646
GLY143
3.626
VAL150
4.895
LYS152
3.130
VAL161
3.839
ALA163
4.162
VAL196
4.448
MET212
4.058
GLU213
2.899
LEU214
3.234
Residue
Distance (Å)
MET215
2.911
GLY216
3.225
THR217
3.965
CYS218
1.821
GLU220
4.604
LYS221
4.811
SER263
3.837
LEU266
3.265
GLU269
3.425
CYS276
3.761
Ligand Name: N-[(1-cyclobutyltriazol-4-yl)methyl]-3-(1H-indazol-3-yl)-5-(propanoylamino)benzamide Ligand Info
Structure Description Protein kinase MKK7 in complex with cyclobutyl-substituted indazole PDB:7OVM
Method X-ray diffraction Resolution 2.90 Å Mutation No [5]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGSGTQ
149
VWKMRFRKTG
159
HVIAVKQMRR
169

SGNKEENKRI
179
LMDLDVVLKS
189
HDCPYIVQCF
199
GTFITNTDVF
209
IAMELMGTCA
219

EKLKKRMQGP
229
IPERILGKMT
239
VAIVKALYYL
249
KEKHGVIHRD
259
VKPSNILLDE
269

RGQIKLCDFG
279
ISGRGCAAYM
300
APERIDPPDD
316
IRADVWSLGI
326
SLVELATGQF
336

PYKNCKTDFE
346
VLTKVLQEEP
356
PLLPGHMGFS
366
GDFQSFVKDC
376
LTKDHRKRPK
386

YNKLLEHSFI
396
KRYETLEVDV
406
ASWFKDVMAK
416
TE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .21I or .21I2 or .21I3 or :321I;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:150 or .A:152 or .A:161 or .A:163 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:263 or .A:266 or .A:269 or .A:276 or .A:277; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.234
GLY143
3.114
SER144
3.793
VAL150
4.749
LYS152
3.566
VAL161
4.409
ALA163
4.153
VAL196
3.590
MET212
3.878
GLU213
2.725
LEU214
3.358
Residue
Distance (Å)
MET215
2.932
GLY216
3.359
THR217
3.640
CYS218
1.819
GLU220
4.704
SER263
3.483
LEU266
3.363
GLU269
4.349
CYS276
4.239
ASP277
4.616
Ligand Name: (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one Ligand Info
Structure Description Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes PDB:6YG2
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGSGTC
147
GQVWKMRFRK
157
TGHVIAVKQM
167

RRSGNKEENK
177
RILMDLDVVL
187
KSHDCPYIVQ
197
CFGTFITNTD
207
VFIAMELMGT
217

CAEKLKKRMQ
227
GPIPERILGK
237
MTVAIVKALY
247
YLKEKHGVIH
257
RDVKPSNILL
267

DERGQIKLCD
277
FGISGCAAYM
300
APERIDPPDP
310
TKPDYDIRAD
320
VWSLGISLVE
330

LATGQFPYKN
340
CKTDFEVLTK
350
VLQEEPPLLP
360
GHMGFSGDFQ
370
SFVKDCLTKD
380

HRKRPKYNKL
390
LEHSFIKRYE
400
TLEVDVASWF
410
KDVMAKTESP
420
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8E8 or .8E82 or .8E83 or :38E8;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:150 or .A:163 or .A:165 or .A:179 or .A:182 or .A:183 or .A:186 or .A:196 or .A:210 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266 or .A:276 or .A:278; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.239
GLY143
3.808
SER144
3.584
GLY145
3.220
THR146
4.879
VAL150
4.099
ALA163
4.002
LYS165
3.303
ILE179
3.233
ASP182
3.582
LEU183
3.538
VAL186
4.815
VAL196
3.959
Residue
Distance (Å)
ILE210
3.748
MET212
3.549
GLU213
2.636
LEU214
3.642
MET215
2.838
GLY216
4.714
CYS218
1.606
GLU220
3.779
LYS221
3.027
SER263
3.738
LEU266
4.246
CYS276
4.804
PHE278
3.628
Ligand Name: N-(4-((2-((4-(4-Methylpiperazin-1-Yl)phenyl)amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)oxy)phenyl)acrylamide Ligand Info
Structure Description Crystal structure of MKK7 (MAP2K7) covalently bound with CPT1-70-1 PDB:6YG3
Method X-ray diffraction Resolution 2.05 Å Mutation No [1]
PDB Sequence
TGYLTIGGQR
128
YQAEINDLEN
138
LGEMGSGTCG
148
QVWKMRFRKT
158
GHVIAVKQMR
168

RSGNKEENKR
178
ILMDLDVVLK
188
SHDCPYIVQC
198
FGTFITNTDV
208
FIAMELMGTC
218

AEKLKKRMQG
228
PIPERILGKM
238
TVAIVKALYY
248
LKEKHGVIHR
258
DVKPSNILLD
268

ERGQIKLCDF
278
GISGRLRADV
321
WSLGISLVEL
331
ATGQFPYKNC
341
KTDFEVLTKV
351

LQEEPPLLPG
361
HMGFSGDFQS
371
FVKDCLTKDH
381
RKRPKYNKLL
391
EHSFIKRYET
401

LEVDVASWFK
411
DVMAK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HF or .6HF2 or .6HF3 or :36HF;style chemicals stick;color identity;select .A:141 or .A:142 or .A:143 or .A:150 or .A:163 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:263 or .A:266 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU141
3.918
MET142
3.049
GLY143
3.860
VAL150
3.721
ALA163
3.603
VAL196
4.349
MET212
3.643
GLU213
2.486
LEU214
3.935
Residue
Distance (Å)
MET215
2.933
GLY216
3.053
THR217
3.291
CYS218
1.850
GLU220
3.499
LYS221
3.579
SER263
3.054
LEU266
3.791
CYS276
3.781
Ligand Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide Ligand Info
Structure Description Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor TL10-105 PDB:6YG6
Method X-ray diffraction Resolution 2.15 Å Mutation Yes [1]
PDB Sequence
TGYLTIGGQR
128
YQAEINDLEN
138
LGEMGSGQVW
151
KMRFRKTGHV
161
IAVKQMRRSG
171

NKEENKRILM
181
DLDVVLKSHD
191
CPYIVQCFGT
201
FITNTDVFIA
211
MELMGTCAEK
221

LKKRMQGPIP
231
ERILGKMTVA
241
IVKALYYLKE
251
KHGVIHRDVK
261
PSNILLDERG
271

QIKLCDFGAG
295
CAAYMAPERI
305
DPPDPTKPDY
315
DIRADVWSLG
325
ISLVELATGQ
335

FPYKNCKTDF
345
EVLTKVLQEE
355
PPLLPGHMGF
365
SGDFQSFVKD
375
CLTKDHRKRP
385

KYNKLLEHSF
395
IKRYETLEVD
405
VASWFKDVMA
415
KTES
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OQ8 or .OQ82 or .OQ83 or :3OQ8;style chemicals stick;color identity;select .A:142 or .A:150 or .A:163 or .A:164 or .A:165 or .A:182 or .A:183 or .A:185 or .A:186 or .A:195 or .A:196 or .A:210 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:249 or .A:255 or .A:256 or .A:257 or .A:258 or .A:263 or .A:266 or .A:275 or .A:276 or .A:277 or .A:278; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.945
VAL150
3.818
ALA163
3.810
VAL164
3.779
LYS165
3.478
ASP182
3.751
LEU183
4.173
VAL185
4.962
VAL186
3.111
ILE195
3.641
VAL196
3.464
ILE210
4.011
MET212
3.209
GLU213
3.071
LEU214
3.911
MET215
2.803
Residue
Distance (Å)
GLY216
3.587
THR217
4.287
CYS218
1.825
GLU220
4.207
LYS221
3.270
LEU249
4.016
VAL255
3.566
ILE256
3.447
HIS257
3.056
ARG258
3.417
SER263
3.422
LEU266
3.734
LEU275
3.457
CYS276
3.218
ASP277
2.840
PHE278
3.397
Ligand Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide Ligand Info
Structure Description Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor SB1-G-23 PDB:6YG7
Method X-ray diffraction Resolution 2.20 Å Mutation Yes [1]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGSGQV
150
WKMRFRKTGH
160
VIAVKQMRRS
170

GNKEENKRIL
180
MDLDVVLKSH
190
DCPYIVQCFG
200
TFITNTDVFI
210
AMELMGTCAE
220

KLKKRMQGPI
230
PERILGKMTV
240
AIVKALYYLK
250
EKHGVIHRDV
260
KPSNILLDER
270

GQIKLCDFGI
280
CAAYMAPERI
305
DPPYDIRADV
321
WSLGISLVEL
331
ATGQFPYKNC
341

KTDFEVLTKV
351
LQEEPPLLPG
361
HMGFSGDFQS
371
FVKDCLTKDH
381
RKRPKYNKLL
391

EHSFIKRYET
401
LEVDVASWFK
411
DVMAKTES
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OQ2 or .OQ22 or .OQ23 or :3OQ2;style chemicals stick;color identity;select .A:142 or .A:143 or .A:150 or .A:163 or .A:164 or .A:165 or .A:182 or .A:185 or .A:186 or .A:195 or .A:196 or .A:210 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:249 or .A:255 or .A:256 or .A:257 or .A:258 or .A:263 or .A:266 or .A:275 or .A:276 or .A:277 or .A:278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
4.171
GLY143
4.885
VAL150
3.875
ALA163
4.114
VAL164
4.147
LYS165
3.686
ASP182
3.508
VAL185
4.581
VAL186
4.653
ILE195
3.815
VAL196
3.355
ILE210
4.623
MET212
3.288
GLU213
3.101
LEU214
3.978
MET215
3.107
Residue
Distance (Å)
GLY216
4.866
THR217
4.327
CYS218
1.623
GLU220
4.062
LYS221
3.229
LEU249
3.930
VAL255
4.188
ILE256
2.789
HIS257
2.978
ARG258
3.824
SER263
3.777
LEU266
3.836
LEU275
3.140
CYS276
3.065
ASP277
2.766
PHE278
3.094
Ligand Name: 3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one Ligand Info
Structure Description Crystal structure of MKK7 (MAP2K7) in complex with K00007 PDB:6YG4
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
TGYLTIGGQR
128
YQAEINDLEN
138
LGEMGQVWKM
153
RFRKTGHVIA
163
VKQMRRSGNK
173

EENKRILMDL
183
DVVLKSHDCP
193
YIVQCFGTFI
203
TNTDVFIAME
213
LMGTAEKLKK
224

RMQGPIPERI
234
LGKMTVAIVK
244
ALYYLKEKHG
254
VIHRDVKPSN
264
ILLDERGQIK
274

LDFGISGIRA
319
DVWSLGISLV
329
ELATGQFPYK
339
NCKTDFEVLT
349
KVLQEEPPLL
359

PGHMGFSGDF
369
QSFVKDCLTK
379
DHRKRPKYNK
389
LLEHSFIKRY
399
ETLEVDVASW
409

FKDVMAKT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SU9 or .SU92 or .SU93 or :3SU9;style chemicals stick;color identity;select .A:142 or .A:150 or .A:163 or .A:165 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:266 or .A:277; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
3.328
VAL150
4.156
ALA163
3.561
LYS165
4.362
VAL196
3.994
MET212
3.592
GLU213
2.918
Residue
Distance (Å)
LEU214
3.742
MET215
2.793
GLY216
3.468
THR217
3.564
LEU266
3.710
ASP277
3.296
Ligand Name: [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile Ligand Info
Structure Description Crystal structure of MKK7 (MAP2K7) in complex with ASC69 PDB:6YG5
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
KQTGYLTIGG
126
QRYQAEINDL
136
ENLGEMGGQV
150
WKMRFRKTGH
160
VIAVKQMRRS
170

GNKEENKRIL
180
MDLDVVLKSH
190
DCPYIVQCFG
200
TFITNTDVFI
210
AMELMGTAEK
221

LKKRMQGPIP
231
ERILGKMTVA
241
IVKALYYLKE
251
KHGVIHRDVK
261
PSNILLDERG
271

QIKLDFGISG
282
DVWSLGISLV
329
ELATGQFPYK
339
NCKTDFEVLT
349
KVLQEEPPLL
359

PGHMGFSGDF
369
QSFVKDCLTK
379
DHRKRPKYNK
389
LLEHSFIKRY
399
ETLEVDVASW
409

FKDVMAKTES
419
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IHH or .IHH2 or .IHH3 or :3IHH;style chemicals stick;color identity;select .A:142 or .A:143 or .A:148 or .A:150 or .A:163 or .A:165 or .A:196 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:221 or .A:266 or .A:277 or .A:278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET142
4.022
GLY143
3.178
GLY148
4.417
VAL150
3.808
ALA163
3.984
LYS165
3.830
VAL196
4.578
MET212
3.831
GLU213
2.560
Residue
Distance (Å)
LEU214
3.355
MET215
2.479
GLY216
3.546
THR217
3.649
LYS221
3.731
LEU266
3.774
ASP277
2.854
PHE278
4.564
References  Top
REF 1 Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol. 2020 Oct 15;27(10):1285-1295.e4.
REF 2 Covalent Docking Identifies a Potent and Selective MKK7 Inhibitor. Cell Chem Biol. 2019 Jan 17;26(1):98-108.e5.
REF 3 5Z-7-Oxozeaenol covalently binds to MAP2K7 at Cys218 in an unprecedented manner. Bioorg Med Chem Lett. 2015 Feb 1;25(3):593-6.
REF 4 Structural basis for producing selective MAP2K7 inhibitors. Bioorg Med Chem Lett. 2020 Nov 15;30(22):127546.
REF 5 Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J Med Chem. 2022 Aug 11;65(15):10341-10356.
REF 6 Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7). J Med Chem. 2019 Jun 13;62(11):5541-5546.
REF 7 Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors. J Med Chem. 2019 Mar 14;62(5):2843-2848.

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