Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T82262 Target Info
Target Name Calmodulin-dependent kinase II (CAMKK2)
Synonyms KIAA0787; Calcium/calmodulin-dependent protein kinase kinase beta; Calcium/calmodulin-dependent protein kinase kinase 2; CaMKK beta; CaMKK 2; CaM-kinase kinase beta; CaM-kinase kinase 2; CaM-KK beta; CaM-KK 2; CAMKKB
Target Type Patented-recorded Target
Gene Name CAMKK2
Biochemical Class Kinase
UniProt ID
KKCC2_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Rosiglitazone + metformin Ligand Info
Structure Description Structure of CaMKK2 in complex with CKI-012 PDB:5YVC
Method X-ray diffraction Resolution 2.02 Å Mutation No [1]
PDB Sequence
VQLNQYTLKD
169
EIGKGSYGVV
179
KLAYNENDNT
189
YYAMKVLSKK
199
PIEQVYQEIA
238

ILKKLDHPNV
248
VKLVEVLDDP
258
NEDHLYMVFE
268
LVNQGPVMEV
278
PTLKPLSEDQ
288

ARFYFQDLIK
298
GIEYLHYQKI
308
IHRDIKPSNL
318
LVGEDGHIKI
328
ADFGVSNEFK
338

GSDALLSNTV
348
GTPAFMAPES
358
LSETRKIFSG
368
KALDVWAMGV
378
TLYCFVFGQC
388

PFMDERIMLH
399
SKIKSQALEF
409
PDQPDIAEDL
419
KDLITRMLDK
429
NPESRIVVPE
439

IKLHPWVTR
Residue
Distance (Å)
ILE171
3.097
VAL179
3.728
ALA192
3.566
LYS194
3.181
GLU236
3.940
VAL249
4.164
PHE267
3.358
GLU268
3.313
LEU269
3.349
Residue
Distance (Å)
VAL270
2.282
ASN271
3.330
GLN272
3.862
GLY273
3.448
PRO274
3.939
LEU319
3.375
ALA329
3.925
ASP330
2.982
PHE331
4.359
Ligand Name: CP-868596 Ligand Info
Structure Description Crystal Structure of the Human CAMKK2B in complex with Crenolanib PDB:6BQP
Method X-ray diffraction Resolution 1.95 Å Mutation No [2]
PDB Sequence
MQLNQYTLKD
169
EIGKGSYGVV
179
KLAYNENDNT
189
YYAMKVLSKK
199
KLIRIEQVYQ
235

EIAILKKLDH
245
PNVVKLVEVL
255
DDPNEDHLYM
265
VFELVNQGPV
275
MEVPTLKPLS
285

EDQARFYFQD
295
LIKGIEYLHY
305
QKIIHRDIKP
315
SNLLVGEDGH
325
IKIADFGVSN
335

EFKGSDALLS
345
NTVGTPAFMA
355
PESLSETRKI
365
FSGKALDVWA
375
MGVTLYCFVF
385

GQCPFMDERI
395
MCLHSKIKSQ
405
ALEFPDQPDI
415
AEDLKDLITR
425
MLDKNPESRI
435

VVPEIKLHPW
445
VTR
Residue
Distance (Å)
ILE171
3.593
GLY172
3.897
LYS173
3.780
GLY174
3.782
VAL179
3.444
ALA192
3.453
LYS194
4.047
VAL249
4.024
PHE267
3.479
GLU268
3.389
LEU269
3.609
Residue
Distance (Å)
VAL270
2.880
ASN271
3.431
GLN272
3.539
GLY273
3.481
PRO274
3.718
SER316
2.823
ASN317
3.623
LEU319
3.139
ALA329
3.842
ASP330
3.455
PHE331
4.980
Ligand Name: BI 2536 Ligand Info
Structure Description Crystal Structure of the Human CAMKK2B in complex with BI2526 PDB:6BQQ
Method X-ray diffraction Resolution 1.80 Å Mutation No [3]
PDB Sequence
SMQLNQYTLK
168
DEIGKGSYGV
178
VKLAYNENDN
188
TYYAMKVLSK
198
KKLIRGCIQP
226

RGPIEQVYQE
236
IAILKKLDHP
246
NVVKLVEVLD
256
DPNEDHLYMV
266
FELVNQGPVM
276

EVPTLKPLSE
286
DQARFYFQDL
296
IKGIEYLHYQ
306
KIIHRDIKPS
316
NLLVGEDGHI
326

KIADFGVSNE
336
FKGSDALLSN
346
TVGTPAFMAP
356
ESLSETRKIF
366
SGKALDVWAM
376

GVTLYCFVFG
386
QCPFMDERIM
396
CLHSKIKSQA
406
LEFPDQDIAE
417
DLKDLITRML
427

DKNPESRIVV
437
PEIKLHPWVT
447
R
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R78 or .R782 or .R783 or :3R78;style chemicals stick;color identity;select .A:170 or .A:171 or .A:172 or .A:176 or .A:179 or .A:181 or .A:192 or .A:194 or .A:249 or .A:250 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:319 or .A:329 or .A:330; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU170
3.785
ILE171
2.849
GLY172
3.841
TYR176
4.642
VAL179
3.616
LEU181
4.815
ALA192
3.742
LYS194
4.555
VAL249
3.531
LYS250
4.989
PHE267
3.347
Residue
Distance (Å)
GLU268
3.391
LEU269
3.586
VAL270
2.829
ASN271
3.380
GLN272
4.998
GLY273
4.037
PRO274
4.082
LEU319
3.424
ALA329
3.821
ASP330
4.652
Ligand Name: AP26113 Ligand Info
Structure Description Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1) PDB:6BRC
Method X-ray diffraction Resolution 2.20 Å Mutation No [4]
PDB Sequence
SMQLNQYTLK
168
DEIGKGSYGV
178
VKLAYNENDN
188
TYYAMKVLSK
198
KKLIRQIEQV
233

YQEIAILKKL
243
DHPNVVKLVE
253
VLDDPNEDHL
263
YMVFELVNQG
273
PVMEVPTLKP
283

LSEDQARFYF
293
QDLIKGIEYL
303
HYQKIIHRDI
313
KPSNLLVGED
323
GHIKIADFGV
333

SNEFKGSDAL
343
LSNTVGTPAF
353
MAPESLSETR
363
KIFSGKALDV
373
WAMGVTLYCF
383

VFGQCPFMDE
393
RIMCLHSKIK
403
SQALEFPDQP
413
DIAEDLKDLI
423
TRMLDKNPES
433

RIVVPEIKLH
443
PWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5J or .E5J2 or .E5J3 or :3E5J;style chemicals stick;color identity;select .A:171 or .A:172 or .A:173 or .A:174 or .A:179 or .A:192 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:316 or .A:317 or .A:319 or .A:329 or .A:330; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
3.862
GLY172
3.638
LYS173
3.945
GLY174
4.638
VAL179
3.759
ALA192
3.513
VAL249
4.527
PHE267
3.579
GLU268
3.455
LEU269
3.602
Residue
Distance (Å)
VAL270
2.898
ASN271
3.013
GLN272
4.708
GLY273
3.794
PRO274
3.630
SER316
4.306
ASN317
3.887
LEU319
3.566
ALA329
3.608
ASP330
3.945
Ligand Name: L-serine-O-phosphate Ligand Info
Structure Description Human CAMKK2 with GSK650393 PDB:6CMJ
Method X-ray diffraction Resolution 2.40 Å Mutation No [5]
PDB Sequence
QLDQYTLKDE
170
IGKGSYGVVK
180
LAYNENDNTY
190
YAMKVLSKKK
200
LIRQAGGCIQ
225

PRGPIEQVYQ
235
EIAILKKLDH
245
PNVVKLVEVL
255
DDPNEDHLYM
265
VFELVNQGPV
275

MEVPTLKPLS
285
EDQARFYFQD
295
LIKGIEYLHY
305
QKIIHRDIKP
315
SNLLVGEDGH
325

IKIADFGVSN
335
EFKGSDALLN
346
TVGTPAFMAP
356
ESLSETRKIF
366
SGKALDVWAM
376

GVTLYCFVFG
386
QCPFMDERIM
396
CLHKIKSQAL
407
EFPDQPDIAE
417
DLKDLITRML
427

DKNPESRIVV
437
PEIKLHPWVT
447
RHGAEPLPSE
457
DENCL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:343 or .A:344 or .A:346 or .A:347 or .A:364 or .A:365 or .A:366 or .A:396 or .A:397 or .A:398 or .A:399 or .A:401 or .A:402 or .A:403 or .A:404 or .A:405; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU343
4.494
LEU344
1.329
ASN346
1.330
THR347
4.497
LYS364
3.369
ILE365
4.578
PHE366
3.699
MET396
3.306
Residue
Distance (Å)
CYS397
3.196
LEU398
3.267
HIS399
1.329
LYS401
1.335
ILE402
3.324
LYS403
3.356
SER404
2.909
GLN405
4.125
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Ligand Name: Phosphonothreonine Ligand Info
Structure Description Human CAMKK2 with GSK650393 PDB:6CMJ
Method X-ray diffraction Resolution 2.40 Å Mutation No [5]
PDB Sequence
QLDQYTLKDE
170
IGKGSYGVVK
180
LAYNENDNTY
190
YAMKVLSKKK
200
LIRQAGGCIQ
225

PRGPIEQVYQ
235
EIAILKKLDH
245
PNVVKLVEVL
255
DDPNEDHLYM
265
VFELVNQGPV
275

MEVPTLKPLS
285
EDQARFYFQD
295
LIKGIEYLHY
305
QKIIHRDIKP
315
SNLLVGEDGH
325

IKIADFGVSN
335
EFKGSDALLN
346
TVGTPAFMAP
356
ESLSETRKIF
366
SGKALDVWAM
376

GVTLYCFVFG
386
QCPFMDERIM
396
CLHKIKSQAL
407
EFPDQPDIAE
417
DLKDLITRML
427

DKNPESRIVV
437
PEIKLHPWVT
447
RHGAEPLPSE
457
DENCL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:305 or .A:457 or .A:458 or .A:459 or .A:460 or .A:461 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TYR305
2.539
GLU457
4.287
ASP458
3.049
GLU459
4.861
Residue
Distance (Å)
ASN460
3.953
CYS461
1.328
LEU463
1.327
Ligand Name: S-(Dimethylarsenic)Cysteine Ligand Info
Structure Description Structure of CaMKK2 in complex with CKI-002 PDB:5YV8
Method X-ray diffraction Resolution 1.93 Å Mutation No [1]
PDB Sequence
VQLNQYTLKD
169
EIGKGSYGVV
179
KLAYNENDNT
189
YYAMKVLSKK
199
PIEQVYQEIA
238

ILKKLDHPNV
248
VKLVEVLDDP
258
NEDHLYMVFE
268
LVNQGPVMEV
278
PTLKPLSEDQ
288

ARFYFQDLIK
298
GIEYLHYQKI
308
IHRDIKPSNL
318
LVGEDGHIKI
328
ADFGVSNEFK
338

GSDALLSNTV
348
GTPAFMAPES
358
LSETRKIFSG
368
KALDVWAMGV
378
TLYCFVFGQC
388

PFMDERIMLH
399
SKIKSQALEF
409
PDQPDIAEDL
419
KDLITRMLDK
429
NPESRIVVPE
439

IKLHPWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CAS or .CAS2 or .CAS3 or :3CAS;style chemicals stick;color identity;select .A:392 or .A:394 or .A:395 or .A:396 or .A:398 or .A:399 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ASP392
3.375
ARG394
2.853
ILE395
3.246
MET396
1.330
Residue
Distance (Å)
LEU398
1.330
HIS399
3.366
SER400
3.323
LYS401
2.930
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Ligand Name: STO609 Ligand Info
Structure Description Crystal structure of human calcium/calmodulin-dependent protein kinase kinase 2, beta, CaMKK2 kinase domain in complex with STO-609 PDB:2ZV2
Method X-ray diffraction Resolution 2.40 Å Mutation No [6]
PDB Sequence
VQLNQYTLKD
170
EIGKYGVVKL
182
AYNENDNTYY
192
AMKVLSKKEQ
233
VYQEIAILKK
243

LDHPNVVKLV
253
EVLDDPNEDH
263
LYMVFELVNQ
273
GPVMEVPTLK
283
PLSEDQARFY
293

FQDLIKGIEY
303
LHYQKIIHRD
313
IKPSNLLVGE
323
DGHIKIADFG
333
VSNEFKGSDA
343

LLSNTVGTPA
353
FMAPESLSET
363
RKIFSGKALD
373
VWAMGVTLYC
383
FVFGQCPFMD
393

ERIMCLHSKI
403
KSQALEFPDQ
413
PDIAEDLKDL
423
ITRMLDKNPE
433
SRIVVPEIKL
443

HPWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .609 or .6092 or .6093 or :3609;style chemicals stick;color identity;select .A:172 or .A:173 or .A:180 or .A:193 or .A:195 or .A:237 or .A:250 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:275 or .A:320 or .A:330 or .A:331 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE172
3.067
GLY173
4.210
VAL180
3.710
ALA193
3.629
LYS195
3.369
GLU237
4.857
VAL250
3.811
PHE268
3.283
GLU269
3.654
LEU270
3.547
Residue
Distance (Å)
VAL271
2.926
ASN272
3.699
GLN273
4.570
GLY274
3.524
PRO275
3.888
LEU320
3.322
ALA330
3.830
ASP331
2.872
PHE332
4.725
Ligand Name: CP-673451 Ligand Info
Structure Description Crystal Structure of the Human CAMKK2B in complex with CP673451 PDB:6BLE
Method X-ray diffraction Resolution 1.90 Å Mutation No [7]
PDB Sequence
SMQLNQYTLK
168
DEIGKGSYGV
178
VKLAYNENDN
188
TYYAMKVLSK
198
KKLIRQIEQV
233

YQEIAILKKL
243
DHPNVVKLVE
253
VLDDPNEDHL
263
YMVFELVNQG
273
PVMEVPTLKP
283

LSEDQARFYF
293
QDLIKGIEYL
303
HYQKIIHRDI
313
KPSNLLVGED
323
GHIKIADFGV
333

SNEFKGSDAL
343
LSNTVGTPAF
353
MAPESLSETR
363
KIFSGKALDV
373
WAMGVTLYCF
383

VFGQCPFMDE
393
RIMCLHSKIK
403
SQALEFPDQP
413
DIAEDLKDLI
423
TRMLDKNPES
433

RIVVPEIKLH
443
PWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .34U or .34U2 or .34U3 or :334U;style chemicals stick;color identity;select .A:171 or .A:172 or .A:173 or .A:174 or .A:179 or .A:192 or .A:194 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:316 or .A:317 or .A:319 or .A:329 or .A:330 or .A:331; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
3.499
GLY172
3.886
LYS173
3.734
GLY174
3.699
VAL179
3.469
ALA192
3.448
LYS194
3.929
VAL249
3.936
PHE267
3.443
GLU268
3.357
LEU269
3.645
Residue
Distance (Å)
VAL270
2.908
ASN271
3.626
GLN272
3.653
GLY273
3.331
PRO274
3.666
SER316
2.768
ASN317
3.557
LEU319
3.212
ALA329
3.879
ASP330
3.458
PHE331
4.977
Ligand Name: GSK-650394 Ligand Info
Structure Description Crystal Structure of the Human CAMKK2B bound to GSK650394 PDB:6BKU
Method X-ray diffraction Resolution 2.00 Å Mutation No [8]
PDB Sequence
SMQLNQYTLK
168
DEIGKGSYGV
178
VKLAYNENDN
188
TYYAMKVLSK
198
KKLIRQAGIE
231

QVYQEIAILK
241
KLDHPNVVKL
251
VEVLDDPNED
261
HLYMVFELVN
271
QGPVMEVPTL
281

KPLSEDQARF
291
YFQDLIKGIE
301
YLHYQKIIHR
311
DIKPSNLLVG
321
EDGHIKIADF
331

GVSNEFKGSD
341
ALLSNTVGTP
351
AFMAPESLSE
361
TRKIFSGKAL
371
DVWAMGVTLY
381

CFVFGQCPFM
391
DERIMCLHSK
401
IKSQALEFPD
411
QPDIAEDLKD
421
LITRMLDKNP
431

ESRIVVPEIK
441
LHPWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DXV or .DXV2 or .DXV3 or :3DXV;style chemicals stick;color identity;select .A:171 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:179 or .A:192 or .A:194 or .A:236 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:273 or .A:274 or .A:316 or .A:317 or .A:319 or .A:329 or .A:330 or .A:331 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
3.170
GLY172
4.046
LYS173
3.651
GLY174
3.261
SER175
4.470
TYR176
3.979
VAL179
3.723
ALA192
3.417
LYS194
2.745
GLU236
3.772
VAL249
4.060
PHE267
3.570
GLU268
2.991
Residue
Distance (Å)
LEU269
3.743
VAL270
2.846
ASN271
4.792
GLY273
3.813
PRO274
3.607
SER316
3.942
ASN317
3.720
LEU319
3.354
ALA329
4.032
ASP330
3.421
PHE331
4.182
GLY332
4.668
Ligand Name: 2-isobutyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid Ligand Info
Structure Description Human CAMKK2 with GSK650393 PDB:6CMJ
Method X-ray diffraction Resolution 2.40 Å Mutation No [5]
PDB Sequence
QLDQYTLKDE
170
IGKGSYGVVK
180
LAYNENDNTY
190
YAMKVLSKKK
200
LIRQAGGCIQ
225

PRGPIEQVYQ
235
EIAILKKLDH
245
PNVVKLVEVL
255
DDPNEDHLYM
265
VFELVNQGPV
275

MEVPTLKPLS
285
EDQARFYFQD
295
LIKGIEYLHY
305
QKIIHRDIKP
315
SNLLVGEDGH
325

IKIADFGVSN
335
EFKGSDALLN
346
TVGTPAFMAP
356
ESLSETRKIF
366
SGKALDVWAM
376

GVTLYCFVFG
386
QCPFMDERIM
396
CLHKIKSQAL
407
EFPDQPDIAE
417
DLKDLITRML
427

DKNPESRIVV
437
PEIKLHPWVT
447
RHGAEPLPSE
457
DENCL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F6J or .F6J2 or .F6J3 or :3F6J;style chemicals stick;color identity;select .A:171 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:179 or .A:192 or .A:194 or .A:236 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:273 or .A:274 or .A:316 or .A:317 or .A:319 or .A:329 or .A:330 or .A:331 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
3.271
GLY172
3.981
LYS173
3.830
GLY174
3.586
SER175
4.601
TYR176
3.896
VAL179
3.580
ALA192
3.413
LYS194
2.993
GLU236
4.047
VAL249
4.116
PHE267
3.597
Residue
Distance (Å)
GLU268
3.066
LEU269
3.594
VAL270
2.993
GLY273
3.723
PRO274
3.626
SER316
4.372
ASN317
3.721
LEU319
3.363
ALA329
4.082
ASP330
3.357
PHE331
4.166
GLY332
4.829
Ligand Name: 1-Amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid Ligand Info
Structure Description Structure of CaMKK2 in complex with CKI-002 PDB:5YV8
Method X-ray diffraction Resolution 1.93 Å Mutation No [1]
PDB Sequence
VQLNQYTLKD
169
EIGKGSYGVV
179
KLAYNENDNT
189
YYAMKVLSKK
199
PIEQVYQEIA
238

ILKKLDHPNV
248
VKLVEVLDDP
258
NEDHLYMVFE
268
LVNQGPVMEV
278
PTLKPLSEDQ
288

ARFYFQDLIK
298
GIEYLHYQKI
308
IHRDIKPSNL
318
LVGEDGHIKI
328
ADFGVSNEFK
338

GSDALLSNTV
348
GTPAFMAPES
358
LSETRKIFSG
368
KALDVWAMGV
378
TLYCFVFGQC
388

PFMDERIMLH
399
SKIKSQALEF
409
PDQPDIAEDL
419
KDLITRMLDK
429
NPESRIVVPE
439

IKLHPWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91L or .91L2 or .91L3 or :391L;style chemicals stick;color identity;select .A:171 or .A:172 or .A:176 or .A:179 or .A:192 or .A:194 or .A:236 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:273 or .A:274 or .A:319 or .A:329 or .A:330 or .A:331; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
3.265
GLY172
3.899
TYR176
3.920
VAL179
3.584
ALA192
3.417
LYS194
2.580
GLU236
4.615
VAL249
3.835
PHE267
3.217
GLU268
3.317
Residue
Distance (Å)
LEU269
3.650
VAL270
2.868
ASN271
4.683
GLY273
4.028
PRO274
4.593
LEU319
3.294
ALA329
3.859
ASP330
2.948
PHE331
4.648
Ligand Name: (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one Ligand Info
Structure Description Structure of CaMKK2 in complex with CKI-011 PDB:5YVB
Method X-ray diffraction Resolution 2.02 Å Mutation No [1]
PDB Sequence
VQLNQYTLKD
169
EIGKGSYGVV
179
KLAYNENDNT
189
YYAMKVLSKK
199
PIEQVYQEIA
238

ILKKLDHPNV
248
VKLVEVLDDP
258
NEDHLYMVFE
268
LVNQGPVMEV
278
PTLKPLSEDQ
288

ARFYFQDLIK
298
GIEYLHYQKI
308
IHRDIKPSNL
318
LVGEDGHIKI
328
ADFGVSNEFK
338

GSDALLSNTV
348
GTPAFMAPES
358
LSETRKIFSG
368
KALDVWAMGV
378
TLYCFVFGQC
388

PFMDERIMLH
399
SKIKSQALEF
409
PDQPDIAEDL
419
KDLITRMLDK
429
NPESRIVVPE
439

IKLHPWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .92C or .92C2 or .92C3 or :392C;style chemicals stick;color identity;select .A:171 or .A:172 or .A:173 or .A:174 or .A:179 or .A:192 or .A:194 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:319 or .A:329 or .A:330; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
3.252
GLY172
4.454
LYS173
4.961
GLY174
4.479
VAL179
4.022
ALA192
3.410
LYS194
4.699
VAL249
4.102
PHE267
3.418
GLU268
3.077
Residue
Distance (Å)
LEU269
3.571
VAL270
2.827
ASN271
3.093
GLN272
4.055
GLY273
3.420
PRO274
4.042
LEU319
3.390
ALA329
3.936
ASP330
3.822
Ligand Name: 5-chloro-2-methoxy-4-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoic acid Ligand Info
Structure Description Structure of CaMKK2 in complex with CKI-009 PDB:5YV9
Method X-ray diffraction Resolution 2.53 Å Mutation No [1]
PDB Sequence
VQLNQYTLKD
169
EIGKGSYGVV
179
KLAYNENDNT
189
YYAMKVLSKK
199
PIEQVYQEIA
238

ILKKLDHPNV
248
VKLVEVLDDP
258
NEDHLYMVFE
268
LVNQGPVMEV
278
PTLKPLSEDQ
288

ARFYFQDLIK
298
GIEYLHYQKI
308
IHRDIKPSNL
318
LVGEDGHIKI
328
ADFGVSNEFK
338

GSDALLSNTV
348
GTPAFMAPES
358
LSETRKIFSG
368
KALDVWAMGV
378
TLYCFVFGQC
388

PFMDERIMLH
399
SKIKSQALEF
409
PDQPDIAEDL
419
KDLITRMLDK
429
NPESRIVVPE
439

IKLHPWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91O or .91O2 or .91O3 or :391O;style chemicals stick;color identity;select .A:171 or .A:172 or .A:176 or .A:179 or .A:192 or .A:194 or .A:236 or .A:240 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:319 or .A:329 or .A:330 or .A:331 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
3.464
GLY172
4.592
TYR176
3.286
VAL179
3.695
ALA192
3.892
LYS194
2.703
GLU236
2.421
LEU240
3.908
VAL249
3.987
PHE267
3.385
GLU268
4.552
Residue
Distance (Å)
LEU269
4.250
VAL270
3.263
ASN271
3.858
GLN272
3.620
GLY273
3.375
PRO274
3.904
LEU319
3.632
ALA329
4.024
ASP330
3.093
PHE331
3.215
GLY332
4.614
Ligand Name: Doxantrazole Ligand Info
Structure Description Structure of CaMKK2 in complex with CKI-010 PDB:5YVA
Method X-ray diffraction Resolution 2.57 Å Mutation No [1]
PDB Sequence
VQLNQYTLKD
169
EIGKGSYGVV
179
KLAYNENDNT
189
YYAMKVLSKK
199
PIEQVYQEIA
238

ILKKLDHPNV
248
VKLVEVLDDP
258
NEDHLYMVFE
268
LVNQGPVMEV
278
PTLKPLSEDQ
288

ARFYFQDLIK
298
GIEYLHYQKI
308
IHRDIKPSNL
318
LVGEDGHIKI
328
ADFGVSNEFK
338

GSDALLSNTV
348
GTPAFMAPES
358
LSETRKIFSG
368
KALDVWAMGV
378
TLYCFVFGQC
388

PFMDERIMLH
399
SKIKSQALEF
409
PDQPDIAEDL
419
KDLITRMLDK
429
NPESRIVVPE
439

IKLHPWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91X or .91X2 or .91X3 or :391X;style chemicals stick;color identity;select .A:171 or .A:172 or .A:173 or .A:179 or .A:192 or .A:194 or .A:236 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:316 or .A:319 or .A:329 or .A:330 or .A:331; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
3.264
GLY172
3.465
LYS173
4.941
VAL179
3.303
ALA192
3.632
LYS194
3.405
GLU236
4.119
VAL249
3.835
PHE267
3.405
GLU268
4.274
LEU269
3.622
Residue
Distance (Å)
VAL270
2.885
ASN271
4.092
GLN272
4.856
GLY273
3.709
PRO274
4.252
SER316
4.573
LEU319
3.420
ALA329
3.794
ASP330
3.080
PHE331
4.426
Ligand Name: 2-Cyclopentyl-4-(7-Methoxyquinolin-4-Yl)benzoic Acid Ligand Info
Structure Description Crystal Structure of the Human CAMKK2B PDB:5UYJ
Method X-ray diffraction Resolution 1.60 Å Mutation No [9]
PDB Sequence
SMQLNQYTLK
168
DEIGKGSYGV
178
VKLAYNENDN
188
TYYAMKVLSK
198
KKLIRQAGFP
208

RRPPCIQPRG
228
PIEQVYQEIA
238
ILKKLDHPNV
248
VKLVEVLDDP
258
NEDHLYMVFE
268

LVNQGPVMEV
278
PTLKPLSEDQ
288
ARFYFQDLIK
298
GIEYLHYQKI
308
IHRDIKPSNL
318

LVGEDGHIKI
328
ADFGVSNEFK
338
GSDALLSNTV
348
GTPAFMAPES
358
LSETRKIFSG
368

KALDVWAMGV
378
TLYCFVFGQC
388
PFMDERIMCL
398
HSKIKSQALE
408
FPDQPDIAED
418

LKDLITRMLD
428
KNPESRIVVP
438
EIKLHPWVTR
448
H
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8R7 or .8R72 or .8R73 or :38R7;style chemicals stick;color identity;select .A:171 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:179 or .A:181 or .A:192 or .A:194 or .A:236 or .A:249 or .A:250 or .A:265 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:316 or .A:317 or .A:319 or .A:329 or .A:330 or .A:331 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
2.550
GLY172
2.694
LYS173
2.597
GLY174
2.079
SER175
3.469
TYR176
3.799
VAL179
2.707
LEU181
4.679
ALA192
2.906
LYS194
1.788
GLU236
3.999
VAL249
3.021
LYS250
4.980
MET265
4.983
PHE267
2.879
Residue
Distance (Å)
GLU268
2.372
LEU269
2.604
VAL270
2.100
ASN271
2.989
GLN272
3.681
GLY273
2.783
PRO274
2.860
SER316
2.566
ASN317
2.762
LEU319
2.362
ALA329
2.439
ASP330
2.229
PHE331
3.744
GLY332
4.286
Ligand Name: 2-Cyclopentyl-4-(5-Phenylfuro[2,3-B]pyridin-3-Yl)benzoic Acid Ligand Info
Structure Description Crystal Structure of the Human CAMKK2B PDB:5UY6
Method X-ray diffraction Resolution 1.70 Å Mutation No [10]
PDB Sequence
SMQLNQYTLK
168
DEIGKGSYGV
178
VKLAYNENDN
188
TYYAMKVLSK
198
KKLIRQAGFP
208

RRPPPGCIQP
226
RGPIEQVYQE
236
IAILKKLDHP
246
NVVKLVEVLD
256
DPNEDHLYMV
266

FELVNQGPVM
276
EVPTLKPLSE
286
DQARFYFQDL
296
IKGIEYLHYQ
306
KIIHRDIKPS
316

NLLVGEDGHI
326
KIADFGVSNE
336
FKGSDALLSN
346
TVGTPAFMAP
356
ESLSETRKIF
366

SGKALDVWAM
376
GVTLYCFVFG
386
QCPFMDERIM
396
CLHSKIKSQA
406
LEFPDQPDIA
416

EDLKDLITRM
426
LDKNPESRIV
436
VPEIKLHPWV
446
TR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8R4 or .8R42 or .8R43 or :38R4;style chemicals stick;color identity;select .A:171 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:179 or .A:192 or .A:194 or .A:236 or .A:249 or .A:265 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:316 or .A:317 or .A:319 or .A:329 or .A:330 or .A:331 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
2.612
GLY172
2.545
LYS173
3.008
GLY174
1.939
SER175
3.368
TYR176
3.780
VAL179
2.325
ALA192
2.723
LYS194
1.920
GLU236
3.975
VAL249
3.133
MET265
4.910
PHE267
2.575
GLU268
3.151
Residue
Distance (Å)
LEU269
2.677
VAL270
1.899
ASN271
4.143
GLN272
4.597
GLY273
3.151
PRO274
2.519
SER316
3.016
ASN317
2.922
LEU319
2.292
ALA329
2.513
ASP330
2.209
PHE331
3.631
GLY332
4.076
Ligand Name: 4-({5-[(3-Hydroxy-4-Methylphenyl)amino]-4-Oxo-4h-1,2,6-Thiadiazin-3-Yl}amino)benzamide Ligand Info
Structure Description Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor PDB:5VT1
Method X-ray diffraction Resolution 1.90 Å Mutation No [11]
PDB Sequence
MQLNQYTLKD
169
EIGKGSYGVV
179
KLAYNENDNT
189
YYAMKVLSKK
199
KLIRQARGPI
230

EQVYQEIAIL
240
KKLDHPNVVK
250
LVEVLDDPNE
260
DHLYMVFELV
270
NQGPVMEVPT
280

LKPLSEDQAR
290
FYFQDLIKGI
300
EYLHYQKIIH
310
RDIKPSNLLV
320
GEDGHIKIAD
330

FGVSNEFKGS
340
DALLSNTVGT
350
PAFMAPESLS
360
KIFSGKALDV
373
WAMGVTLYCF
383

VFGQCPFMDE
393
RIMCLHSKIK
403
SQALEFPDQP
413
DIAEDLKDLI
423
TRMLDKNPES
433

RIVVPEIKLH
443
PWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9JS or .9JS2 or .9JS3 or :39JS;style chemicals stick;color identity;select .A:171 or .A:172 or .A:173 or .A:174 or .A:175 or .A:179 or .A:181 or .A:192 or .A:194 or .A:236 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:317 or .A:319 or .A:329 or .A:330; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
2.034
GLY172
3.197
LYS173
3.938
GLY174
2.235
SER175
3.819
VAL179
2.670
LEU181
4.058
ALA192
2.741
LYS194
1.884
GLU236
4.250
VAL249
3.917
Residue
Distance (Å)
PHE267
2.858
GLU268
4.350
LEU269
2.679
VAL270
2.050
ASN271
3.464
GLN272
2.497
ASN317
4.165
LEU319
3.095
ALA329
3.258
ASP330
3.031
Ligand Name: 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide Ligand Info
Structure Description Crystal Structure of the Human CAMKK2B in complex with TAE-226 PDB:6BQL
Method X-ray diffraction Resolution 2.00 Å Mutation No [12]
PDB Sequence
SMQLNQYTLK
168
DEIGKGSYGV
178
VKLAYNENDN
188
TYYAMKVLSK
198
KKLIRQAGFP
208

RRPIQPRGPI
230
EQVYQEIAIL
240
KKLDHPNVVK
250
LVEVLDDPNE
260
DHLYMVFELV
270

NQGPVMEVPT
280
LKPLSEDQAR
290
FYFQDLIKGI
300
EYLHYQKIIH
310
RDIKPSNLLV
320

GEDGHIKIAD
330
FGVSNEFKGS
340
DALLSNTVGT
350
PAFMAPESLS
360
ETRKIFSGKA
370

LDVWAMGVTL
380
YCFVFGQCPF
390
MDERIMCLHS
400
KIKSQALEFP
410
DQPDIAEDLK
420

DLITRMLDKN
430
PESRIVVPEI
440
KLHPWVTR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BI9 or .BI92 or .BI93 or :3BI9;style chemicals stick;color identity;select .A:171 or .A:172 or .A:176 or .A:179 or .A:181 or .A:192 or .A:249 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:316 or .A:317 or .A:319 or .A:329 or .A:330; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE171
3.117
GLY172
3.597
TYR176
3.466
VAL179
4.103
LEU181
4.625
ALA192
3.362
VAL249
4.320
PHE267
3.811
GLU268
3.390
LEU269
3.465
Residue
Distance (Å)
VAL270
2.772
ASN271
3.263
GLN272
3.914
GLY273
3.367
PRO274
4.349
SER316
4.114
ASN317
3.445
LEU319
3.588
ALA329
3.963
ASP330
4.453
Ligand Name: Fusicoccin Ligand Info
Structure Description Crystal structure of human 14-3-3 gamma in complex with CaMKK2 14-3-3 binding motif Ser100 and Fusicoccin A PDB:6Y4K
Method X-ray diffraction Resolution 3.00 Å Mutation No [13]
PDB Sequence
RKLLQER
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FSC or .FSC2 or .FSC3 or :3FSC;style chemicals stick;color identity;select .E:101 or .E:103 or .E:104; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU101
4.241
GLU103
3.053
Residue
Distance (Å)
ARG104
4.827
References  Top
REF 1 Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method. J Mol Graph Model. 2020 Sep;99:107599.
REF 2 Crystal Structure of the Human CAMKK2B in complex with Crenolanib
REF 3 Crystal Structure of the Human CAMKK2B in complex with BI2526
REF 4 Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1)
REF 5 An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model. Bioorg Med Chem Lett. 2018 Jun 1;28(10):1958-1963.
REF 6 Crystal structure of the Ca??/calmodulin-dependent protein kinase kinase in complex with the inhibitor STO-609. J Biol Chem. 2011 Jun 24;286(25):22570-9.
REF 7 Crystal Structure of the Human CAMKK2B in complex with CP673451
REF 8 Crystal Structure of the Human CAMKK2B bound to GSK650394
REF 9 Crystal Structure of the Human CAMKK2B
REF 10 Crystal Structure of the Human CAMKK2B
REF 11 1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors. Molecules. 2018 May 19;23(5):1221.
REF 12 Crystal Structure of the Human CAMKK2B in complex with TAE-226
REF 13 Stabilization of Protein-Protein Interactions between CaMKK2 and 14-3-3 by Fusicoccins. ACS Chem Biol. 2020 Nov 20;15(11):3060-3071.

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