Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | AMP-PNP | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N | ||||
| InChI | 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | PVKSNHVPLWYQGJ-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 33113 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5WE8 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) | ||||||
| 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
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| PDB ID: 5WDY 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) | ||||||
| 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
|
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ILE227
4.062
GLY228
3.633
ARG229
3.957
GLY230
3.521
SER231
2.596
PHE232
4.196
LYS233
2.111
VAL235
3.258
ALA248
3.792
THR301
3.730
|
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| PDB ID: 5TF9 Crystal structure of WNK1 in complex with Mn2+AMPPNP and WNK476 | ||||||
| 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
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ILE227
4.336
GLY228
3.483
ARG229
4.004
GLY230
3.166
SER231
3.210
PHE232
4.471
LYS233
3.047
VAL235
3.769
ALA248
3.598
CYS250
4.874
VAL281
4.589
THR301
3.236
|
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| 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. | ||||
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