DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

nsp13

Multi-functional protein with a zinc-binding domain in N-terminus displaying RNA and DNA duplex-unwinding activities with 5' to 3' polarity. Activity of helicase is dependent on magnesium (By similarity). Binds to host TBK1 and inhibits TBK1 phosphorylation; the interaction with TBK1 decreases IRF3 phosphorylation, which leads to reduced IFN-beta production. [Uniprot]

Pockets

ATP binding site

Receptor: 6XEZ-E

Pocket Residues:

Chain E: E261 F262 S263 S264 N265 G285 T286 G287 K288 S289 H290 F291 I293 A316 L317 E319 K320 K323 Y324 L438 G439 T440 C441 R442 R443 C444 P445 A446 E447 I448 V449 D450 V452 S453 L461 K462 A463 H464 K465 D466 K467 S468 Q470 A505 W506 V510 I512 G538 S539 E540 Y541 D542 Y543 V544 A564 I565 T566 R567 K569 V570 I572

Nucleic acids binding site

Receptor: 6XEZ-E

Pocket Residues:

Chain E: K139 E142 E143 F145 K146 L147 S148 Y149 G150 I151 A152 T153 R155 R161 E162 L163 L165 S166 W167 E168 V169 G170 K171 P172 R173 P174 P175 L176 N177 R178 N179 Y180 V181 F182 T183 Y185 Q194 G196 E197 T199 F200 E201 K202 G203 D204 Y205 D207 A208 V209 V210 Y211 R212 G213 T214 F225 V226 L227 T228 S229 H230 T231 V232 M233 P234 L235 H311 A312 D315 R332 I333 I334 P335 A336 R337 A338 R339 V340 E341 C342 F343 F346 K347 V348 N349 T359 N361 A362 L363 P364 E365 Y382 R390 P408 T410 L411 D483 V484 S485 S486 I488 I493 Y515 N516 S517 Q518 N519 A520 S523 K524 T530 Q531 T532 S535 T547