Table 2.
Rationale for structure-activity relations in budding yeast Trl1-LIG
| Essential SceTrl1 aa | CthTrl1 equivalent | Contacts | Rationale (A or S) |
|---|---|---|---|
| Arg66 | Arg99 | ATP γ-PO4 | A |
| Arg82 | Arg116 | Asp119-Oδ, Gly117-O, Ile247-O, Pro248-O | S |
| Lys86 | Lys120 | ATP γ-PO4 | A |
| Phe87 | Phe121 | ATP adenine (VDW) | A |
| Phe88 | Phe122 | Lys120, Glu126, Thr127 (VDW) | S |
| Lys114 | Lys148 | AMP phosphate (covalent) | A |
| Ser134 | Ser168 | Ser171-O | S |
| Lys135 | Lys169 | ATP γ-PO4 | A |
| His136 | His170 | Arg83, Lys169 (VDW) | S |
| Ser137 | Ser171 | Tyr68-OH, Arg175-NH1 | S |
| His148 | His182 | Glu225-Oϵ | S |
| Glu184 | Glu218 | ATP ribose-O2′, His241-Nϵ, Metal complex | A |
| Asp187 | Asp221 | His189-Nϵ | S |
| Asp188 | Asp222 | Tyr231-N | S |
| Glu191 | Glu225 | His182-Nϵ | S |
| Glu192 | Glu226 | Gly384-N, Ile385-N, Ile386-N | S |
| His193 | His227 | SO4 (RNA) | A |
| His207 | His241 | ATP adenine, Tyr118-OH, Glu218-Oϵ | A |
| Asn210 | Asn244 | R116-O, Thr252-Oγ | S |
| Glu266 | Glu300 | Metal complex, Arg334 | A |
| Gly267 | Gly301 | Phe326, Thr324 (VDW), Met148-N | S |
| Arg271 | Arg305 | ATP adenine-N1, H241-O | A |
| Lys284 | Lys323 | ATP α-phosphate | A |
| Lys286 | Lys325 | ATP α-phosphate | A |
| Arg298 | Arg337 | SO4 (RNA) | A |
| Glu288 | Glu338 | Arg337 | S |
| Lys302 | Lys341 | N382-Oδ | S |
| Arg352 | Arg389 | Ile228-O, Tyr333 (π-cation) | S |