Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T52638 | Target Info | |||
| Target Name | Serine/threonine-protein kinase WNK1 (WNK1) | ||||
| Synonyms | p65; hWNK1; Protein kinase with no lysine 1; Protein kinase lysine-deficient 1; Kinase deficient protein; KDP; HSN2; Erythrocyte 65 kDa protein | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | WNK1 | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (compound 8) | PDB:5WE8 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [1] |
| PDB Sequence |
TKAVGMSNDG
218 RFLKFDIEIG228 RGSFKTVYKG238 LDTETTVEVA248 WCELQDRKLT258 KSERQRFKEE 268 AEMLKGLQHP278 NIVRFYDSWE288 STCIVLVTEL303 MTSGTLKTYL313 KRFKVMKIKV 323 LRSWCRQILK333 GLQFLHTRTP343 PIIHRDLKCD353 NIFITGPTGS363 VKIGDLGLAT 373 LKRADFAKSV383 IGTPEFMAPE393 MYAAAYDESV403 DVYAFGMCML413 EMATSEYPYS 423 ECQNAAQIYR433 RVTSGVKPAS443 FDKVAIPEVK453 EIIEGCIRQN463 KDERYSIKDL 473 LNHAFFQEET483
|
|||||
|
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{(3r)-1-[(4-Chlorophenyl)methyl]pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (compound 8) | PDB:5WE8 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [1] |
| PDB Sequence |
TKAVGMSNDG
218 RFLKFDIEIG228 RGSFKTVYKG238 LDTETTVEVA248 WCELQDRKLT258 KSERQRFKEE 268 AEMLKGLQHP278 NIVRFYDSWE288 STCIVLVTEL303 MTSGTLKTYL313 KRFKVMKIKV 323 LRSWCRQILK333 GLQFLHTRTP343 PIIHRDLKCD353 NIFITGPTGS363 VKIGDLGLAT 373 LKRADFAKSV383 IGTPEFMAPE393 MYAAAYDESV403 DVYAFGMCML413 EMATSEYPYS 423 ECQNAAQIYR433 RVTSGVKPAS443 FDKVAIPEVK453 EIIEGCIRQN463 KDERYSIKDL 473 LNHAFFQEET483
|
|||||
|
|
LEU252
3.398
ARG264
4.468
PHE265
3.392
GLU268
2.776
ALA269
4.150
MET271
3.981
LEU272
3.528
LEU275
4.932
ILE280
4.301
VAL281
2.990
ARG282
4.578
PHE283
3.745
|
|||||
| Ligand Name: 1-Cyclohexyl-N-({6-Fluoro-1-[2-(3-Methoxyphenyl)pyridin-4-Yl]-1h-Indol-3-Yl}methyl)methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of WNK1 in complex with 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine (compound 6) | PDB:5WDY | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | Yes | [1] |
| PDB Sequence |
ETKAVGMSND
217 GRFLKFDIEI227 GRGSFKTVYK237 GLDTETTVEV247 AWCELQDRKL257 TKSERQRFKE 267 EAEMLKGLQH277 PNIVRFYDSW287 ESTCIVLVTE302 LMTSGTLKTY312 LKRFKVMKIK 322 VLRSWCRQIL332 KGLQFLHTRT342 PPIIHRDLKC352 DNIFITGPTG362 SVKIGDLGLA 372 TLKRAPEFMA391 PEMYAAAYDE401 SVDVYAFGMC411 MLEMATSEYP421 YSECQNAAQI 431 YRRVTSGVKP441 ASFDKVAIPE451 VKEIIEGCIR461 QNKDERYSIK471 DLLNHAFFQE 481
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A6S or .A6S2 or .A6S3 or :3A6S;style chemicals stick;color identity;select .A:252 or .A:265 or .A:268 or .A:269 or .A:271 or .A:272 or .A:275 or .A:280 or .A:281 or .A:282 or .A:283 or .A:286 or .A:299 or .A:301 or .A:345 or .A:367 or .A:368 or .A:369 or .A:370 or .A:372 or .A:373 or .A:374; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU252
4.338
PHE265
3.331
GLU268
3.097
ALA269
3.182
MET271
4.546
LEU272
3.461
LEU275
4.771
ILE280
4.355
VAL281
3.231
ARG282
4.660
PHE283
3.418
|
|||||
| Ligand Name: {2-[(4-Chlorophenyl)methoxy]phenyl}{5-[2-(Methylamino)-1,3-Thiazol-4-Yl]-2,3-Dihydro-1h-Indol-1-Yl}methanone | Ligand Info | |||||
| Structure Description | Crystal structure of WNK1 in complex with Mn2+AMPPNP and WNK476 | PDB:5TF9 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
KAVGMSNDGR
219 FLKFDIEIGR229 GSFKTVYKGL239 DTETTVEVAW249 CELQDRKLTK259 SERQRFKEEA 269 EMLKGLQHPN279 IVRFYDSWES289 TVKCIVLVTE302 LMTSGTLKTY312 LKRFKVMKIK 322 VLRSWCRQIL332 KGLQFLHTRT342 PPIIHRDLKC352 DNIFITGPTG362 SVKIGDLGLA 372 TLKGTPEFMA391 PEMYAAAYDE401 SVDVYAFGMC411 MLEMATSEYP421 YSECQNAAQI 431 YRRVTSGVKP441 ASFDKVAIPE451 VKEIIEGCIR461 QNKDERYSIK471 DLLNHAFFQE 481 ET
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7AV or .7AV2 or .7AV3 or :37AV;style chemicals stick;color identity;select .A:233 or .A:252 or .A:255 or .A:265 or .A:268 or .A:269 or .A:271 or .A:272 or .A:275 or .A:280 or .A:281 or .A:282 or .A:283 or .A:286 or .A:299 or .A:301 or .A:345 or .A:367 or .A:368 or .A:369 or .A:370 or .A:372 or .A:373 or .A:374; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS233
4.428
LEU252
3.375
ARG255
3.513
PHE265
3.500
GLU268
3.447
ALA269
4.084
MET271
4.309
LEU272
3.583
LEU275
3.941
ILE280
4.219
VAL281
2.746
ARG282
4.422
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models. J Med Chem. 2017 Aug 24;60(16):7099-7107. | ||||
| REF 2 | Discovery and Characterization of Allosteric WNK Kinase Inhibitors. ACS Chem Biol. 2016 Dec 16;11(12):3338-3346. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.