Table 14 Active site residues of the analyzed SARS-CoV2 enzymes and the inhibitory drug binding motifs
Enzymes of COVID-19 | GASS-WEB predicted Active site residues | Template PDB ID | Avg. fitness & template resolution | Drug binding enzyme residues | |||
|---|---|---|---|---|---|---|---|
| Â | Â | Amprenavir | Darunavir | Rimantadine | Saquinavir | ||
NSP3-6WEY | CYS 285 ALA 264 ARG 352 HIS 295 CYS 296 VAL 253 LYS 376 ASP 366 LYS 367 LYS 362 HIS 290 LYS 215 VAL 355 VAL 228 ASP 339 | IN2C Nitrogenase complex from Azotobacter vinelandii | 288, 3.00 | 335 ILE 252 GLY 253 VAL 335 ILE 337 GLY 304 VAL 270 ASP 287 LEU 300 VAL 214 LEU 359 VAL 222 ILE | 335 ILE 252 GLY 253 VAL 216 LEU 355 VAL 348 VAL 297 LEU 240 VAL 231 ALA 227 ILE 239 VAL 292 LEU 234 VAL 287 LEU 286 VAL | 333 ALA 332 SER 337 GLY 281 VAL 316 ALA 315 SER | 335 ILE 252 GLY 253 VAL |
NSP5-6M03 | GLU 14 ARG 298 TRP 207 GLN 127 PHE 291 ASP 289 CYS 265 HIS 246 TYR 239 PHE 3 PHE 8 CYS 300 GLU 166 ARG 4 PHE 112 ARG 105 GLN 110 ASP 295 | 2SQC, Squalene-hopene cyclise of Alicyclobacillus acidocaldarius | 625, 2.00 | Â | 109 GLY 200 ILE 293 PRO 133 ASN 195 GLY 194 ALA | 255 ALA 254 SER 251 GLY 258 GLY 285 ALA 284 SER 283 GLY | Â |
NSP9-6W4B | LYS 87 SER 6 ILE 92 GLY 101 GLY 105 SER 106 SER 47 SER 24 | 1MT5, Fatty-acid amide hydrolase of Rattus norvegicus | 152, 2.80 | Â | Â | 109 ALA 106 SER 105 GLY 111 VAL 108 VAL | Â |
NSP12-6M71 | GLU 796 GLU 136 ARG 132 TRP 617 GLN 789 TRP 598 PHE 812 ASP 618 CYS 813 ASP 761 HIS 816 TRP 800 TYR 606 PHE 753 PHE 782 GLU 474 GLN 698 ASP 760 HIS 810 PHE 694 GLN 468 GLU 167 ARG 349 TRP 162 TRP 290 PHE 45 ASP 208 CYS 464 ASP 465 HIS 309 TYR 732 PHE 165 PHE 134 ARG 185 | 2SQC, Squalene-hopene cyclise of Alicyclobacillus acidocaldarius | 602, 2.00 | 223 ILE 203 GLY 204 VAL 201 ILE 760 ASP 786 LEU 166 VAL | 223 ILE 203 GLY 204 VAL 201 ILE 103 LEU 119 ILE 107 ILE 102 ALA 106 ILE 53 VAL | 771 ALA 772 SER 774 GLY | 820 VAL 830 PRO 817 THR 623 ASP 678 GLY 462 THR 201 ILE 203 GLY 204 VAL |
NSP13-7NIO | GLU 418 GLU 420 ARG 427 TRP 114 GLN 281 PHE 475 ASP 580 CYS 556 ASP 578 HIS 554 TYR 515 PHE 422 PHE 561 GLU 375 ASP 534 HIS 482 TRP 167 ARG 560 GLU 551 GLU 498 TRP 506 GLN 492 ASP 583 TRP 167 PHE 546 GLN 518 PHE 511 HIS 554 TYR 120 PHE 587 | 2SQC, Squalene-hopene cyclise of Alicyclobacillus acidocaldarius | 763, 2.00 | 258 ILE 294 GLY 293 ILE 151 ILE 184 GLY 195 ILE 226 VAL 184 GLY | 258 ILE 294 GLY 293 ILE 226 VAL 184 GLY 195 ILE | 01 ALA 13 SER 03 GLY 522 ALA 523 SER 527 GLY | 258 ILE 294 GLY 293 ILE |
NSP14-5C8S | GLU 365 GLU 364 ARG 310 TRP 348 GLN 354 TRP 385 PHE 384 ASP 352 CYS 382 ASP 432 HIS 330 TRP 292 TYR 368 PHE 367 PHE 377 PHE 350 ASP 375 ARG 289 GLU 302 GLU 284 ARG 278 GLN 259 PHE 286 CYS 356 HIS 424 TYR 420 PHE 426 CYS 382 ASP 291 CYS 356 | 2SQC, Squalene-hopene cyclise of Alicyclobacillus acidocaldarius | 585, 2.00 | 88 GLY 87 ILE 412 PRO 170 LEU 162 VAL 166 ILE 31 ILE 17 GLY 14 ILE | 88 GLY 87 ILE 412 PRO 170 LEU 162 VAL 167 VAL 166 ILE 78 ARG 107 PRO 108 VAL 26 ALA 22 ASP 21 VAL 435 ALA 390 ASP 389 VAL 152 LEU 120 VAL 118 VAL 508 LEU 317 VAL 312 VAL | 317 VAL 320 ALA 319 SER 32 ALA 33 SER 34 GLY 35 GLY | 31 ILE 17 GLY 14 ILE 84 ARG 244 VAL 277 THR |
NSP15-6VWW | GLU 69 GLU 146 ARG 127 TRP 87 GLN 160 PHE 44 ASP 88 CYS 103 ASP 92 HIS 15 TYR 89 PHE 123 TRP 59 PHE 56 PHE 177 GLU 69 GLU 22 GLU 42 ARG 62 GLN 19 ASP 107 HIS 96 PHE 16 PHE 44 GLU 4 GLN 19 | 2SQC, Squalene-hopene cyclise of Alicyclobacillus acidocaldarius | 645, 2.00 | 72 ILE 157 GLY 156 VAL 251 LEU 276 VAL 296 ILE | 3 LEU 23 VAL 6 VAL 72 ILE 157 GLY 156 VAL 73 LEU 80 ILE 86 ILE 300 LEU 212 ILE 253 ILE 296 ILE 253 ILE | Â | 72 ILE 157 GLY 156 VAL 122 VAL 119 PRO 80 ILE 321 VAL 344 PRO 323 ILE |
NSP16-7BQ7 | GLU 217 ARG 216 TRP 88 GLN 158 GLU 147 TRP 189 PHE 205 ASP 125 CYS 51 ASP 130 HIS 69 TRP 124 TYR 47 PHE 156 PHE 187 ASP 97 TRP 190 PHE 70 GLU 173 GLU 23 ARG 232 GLN 3 PHE 193 PHE 150 TRP 231 GLN 6 PHE 149 | 2SQC, Squalene-hopene cyclise of Alicyclobacillus acidocaldarius | 475, 2.00 | 106 ASP 70 GLY 71 ALA 157 ILE 208 GLY 207 ILE | 106 ASP 70 GLY 71 ALA 78 ARG 107 PRO 108 VAL 26 ALA 22 ASP 21 VAL 121 ALA 290 ILE 288 VAL 85 LEU 96 VAL 67 VAL | 197 VAL 199 ALA 200 SER 32 ALA 33 SER 34 GLY | 157 ILE 208 GLY 207 ILE 257 THR 62 PRO 61 VAL 78 ARG 107 PRO 108 VAL 106 ASP 70 GLY 71 ALA |