Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T35734 | Target Info | |||
| Target Name | Soluble epoxide hydrolase (EPHX2) | ||||
| Synonyms | Bifunctional epoxide hydrolase 2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | EPHX2 | ||||
| Biochemical Class | Ether bond hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | trans-AUCB | Ligand Info | |||
| Canonical SMILES | C1CC(CCC1NC(=O)NC23CC4CC(C2)CC(C4)C3)OC5=CC=C(C=C5)C(=O)O | ||||
| InChI | 1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29) | ||||
| InChIKey | KNBWKJBQDAQARU-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 16038368 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5AM3 ligand complex structure of soluble epoxide hydrolase | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
TLRAAVFDLD
11 GVLALPAVFG21 VLGRTEEALA31 LPRGLLNDAF41 QKGGPEGATT51 RLMKGEITLS 61 QWIPLMEENC71 RKCSETAKVC81 LPKNFSIKEI91 FDKAISARKI101 NRPMLQAALM 111 LRKKGFTTAI121 LTNTWLDDRA131 ERDGLAQLMC141 ELKMHFDFLI151 ESCQVGMVKP 161 EPQIYKFLLD171 TLKASPSEVV181 FLDDIGANLK191 PARDLGMVTI201 LVQDTDTALK 211 ELEKVTGIQL221 LNTPAPLPTS231 CNPSDMSHGY241 VTVKPRVRLH251 FVELGSGPAV 261 CLCHGFPESW271 YSWRYQIPAL281 AQAGYRVLAM291 DMKGYGESSA301 PPEIEEYCME 311 VLCKEMVTFL321 DKLGLSQAVF331 IGHDWGGMLV341 WYMALFYPER351 VRAVASLNTP 361 FIPANPNMSP371 LESIKANPVF381 DYQLYFQEPG391 VAEAELEQNL401 SRTFKSLFRA 411 SDESVLSMHK421 VCEAGGLFVN431 SPEEPSLSRM441 VTEEEIQFYV451 QQFKKSGFRG 461 PLNWYRNMER471 NWKWACKSLG481 RKILIPALMV491 TAEKDFVLVP501 QMSQHMEDWI 511 PHLKRGHIED521 CGHWTQMDKP531 TEVNQILIKW541 LDSDAR
|
|||||
|
|
PHE267
3.334
PRO268
4.991
ASP335
2.605
TRP336
3.504
MET339
4.130
THR360
3.950
PHE381
4.316
TYR383
2.473
GLN384
3.567
SER407
4.738
LEU408
3.905
|
|||||
| PDB ID: 3WKE Crystal structure of soluble epoxide hydrolase in complex with t-AUCB | ||||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [2] |
| PDB Sequence |
TLRAAVFDLD
11 GVLALPAVFG21 VLGRTEEALA31 LPRGLLNDAF41 QKGGPEGATT51 RLMKGEITLS 61 QWIPLMEENC71 RKCSETAKVC81 LPKNFSIKEI91 FDKAISARKI101 NRPMLQAALM 111 LRKKGFTTAI121 LTNTWLDDRA131 ERDGLAQLMC141 ELKMHFDFLI151 ESCQVGMVKP 161 EPQIYKFLLD171 TLKASPSEVV181 FLDDIGANLK191 PARDLGMVTI201 LVQDTDTALK 211 ELEKVTGIQL221 LNTPAPLPTS231 CNPSDMSHGY241 VTVKPRVRLH251 FVELGSGPAV 261 CLCHGFPESW271 YSWRYQIPAL281 AQAGYRVLAM291 DMKGYGESSA301 PPEIEEYCME 311 VLCKEMVTFL321 DKLGLSQAVF331 IGHDWGGMLV341 WYMALFYPER351 VRAVASLNTP 361 FIPANPNMSP371 LESIKANPVF381 DYQLYFQEPG391 VAEAELEQNL401 SRTFKSLFRA 411 SDESVLSMHK421 VCEAGGLFVN431 SPEEPSLSRM441 VTEEEIQFYV451 QQFKKSGFRG 461 PLNWYRNMER471 NWKWACKSLG481 RKILIPALMV491 TAEKDFVLVP501 QMSQHMEDWI 511 PHLKRGHIED521 CGHWTQMDKP531 TEVNQILIKW541 LDSDAR
|
|||||
|
|
PHE267
3.542
PRO268
4.916
ASP335
2.595
TRP336
3.377
MET339
4.072
THR360
3.791
ILE363
4.313
PHE381
4.371
TYR383
2.745
GLN384
3.806
SER407
4.845
LEU408
3.723
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Successful generation of structural information for fragment-based drug discovery. Drug Discov Today. 2015 Sep;20(9):1104-11. | ||||
| REF 2 | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg Med Chem. 2014 Apr 15;22(8):2427-34. | ||||
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