Table 1: VEDT and δ-tocopherol VTS results.
|
[Native ligand] Protein |
PDB Code |
VEDT Result |
δ-tocopherol Result |
|
[Mon]Estrogen receptor beta |
1NDE |
Hit* |
Not a Hit |
|
[ZEB]Cytidine deaminase |
1CTU |
Hit* |
Hit |
|
[MOF]Progesterone receptor |
1SR7 |
Hit* |
Hit |
|
[Proflavin]Alpha-thrombin |
1BCU |
Hit |
Not a Hit |
|
[CL3]Cell division protein zipA |
1Y2G |
Hit |
Not a Hit |
|
[D91]Coagulation factor x- heavy chain |
1WU1 |
Hit |
Not a Hit |
|
[SRL]Orphan nuclear receptor pxr |
1ILH |
Hit |
Not a Hit |
|
[_U]Cytidine deaminase |
1AF2 |
Hit |
Hit |
|
[TTB]Retinoic acid receptor beta |
1XAP |
Hit |
Not a Hit |
|
[442]Thyroid hormone receptor beta-1 |
1R6G |
Hit |
Not a Hit |
|
[L79]Retinoic acid receptor rxr-alpha |
1RDT |
Hit |
Not a Hit |
|
[STR]Igg1-kappa db3 fab (light chain) |
1DBB |
Hit |
Not a Hit |
|
[E1P]Peptidyl-prolyl cis-trans isomerase a |
1W8M |
Hit |
Not a Hit |
|
[AO5]Methionine aminopeptidase 2 |
1R58 |
Hit |
Not a Hit |
|
[SDK]Cathepsin K |
1AU0 |
Hit |
Not a Hit |
|
[FSN]Thrombin light chain |
1OYT |
Hit |
Not a Hit |
|
[R11]Coagulation factor x |
1G2M |
Hit |
Not a Hit |
|
[HEM]albumin (no iron) |
1N5U |
Hit |
Not a Hit |
|
[ANO]Igg1-kappa db3 fab (light chain) |
1DBK |
Hit |
Not a Hit |
|
[L10]Mitogen-activated protein kinase 14 |
1W82 |
Hit |
Not a Hit |
|
[AB8]Integrin alpha-I |
1XDG |
Hit |
Not a Hit |
|
[FPP]Protein farnesyltransferase |
1FPP |
Hit |
Not a Hit |
|
[IGN]Prothrombin |
1K21 |
Hit |
Not a Hit |
|
[DHZ]Cytidine deaminase |
1CTT |
Hit |
Not a Hit |
|
[MSC]HIV-1 protease |
1D4J |
Hit |
Not a Hit |
|
[L08]Integrin alpha-I |
1RD4 |
Hit |
Not a Hit |
|
[CI1031(Z34)]Coagulation factor XA |
1FJS |
Hit |
Not a Hit |
|
[BLN]Cathepsin s |
1MS6 |
Hit |
Not a Hit |
|
[AIH]Estrogen receptor |
1XP1 |
Hit |
Not a Hit |
|
[CMB]Blood coagulation factor xa |
1LPZ |
Hit |
Not a Hit |
|
[RTR]Coagulation factor xa- heavy chain |
1NFY |
Hit |
Not a Hit |
|
[EST]Estradiol receptor |
1QKT |
Hit |
Not a Hit |
|
[STU]Tyrosine-protein kinase zap-70 |
1U59 |
Hit |
Not a Hit |
|
[Palmitate]Lipocalin beta-lactoglobulin |
1B0O |
Hit |
Hit |
|
[AIU]Estrogen receptor |
1XP6 |
Hit |
Not a Hit |
|
[AAY]Integrin alpha-I |
1XDD |
Hit |
Not a Hit |
|
[HYC]Type117 beta-hydroxysteroid dehydrogenase |
1I5R |
Hit |
Not a Hit |
|
[CIU]Epoxide hydrolase |
1EK1 |
Hit |
Not a Hit |
|
[165]Prothrombin |
1SB1 |
Hit |
Hit |
|
[CIU]Epoxide hydrolase 2-cytoplasmic |
1VJ5 |
Hit |
Hit |
|
[HYF]Orphan nuclear receptor pxr |
1M13 |
Hit |
Hit |
|
[337]Map kinase 14 |
3CTQ |
Hit |
Hit |
Hit: proteins into which an MOI docked with a score that outperformed the top 200 molecules of the calibration set; Hit*: top hits (proteins into which an MOI docked with a score that outperformed the top 20 molecules of the calibration set).