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Table 14 Active site residues of the analyzed SARS-CoV2 enzymes and the inhibitory drug binding motifs

From: Predicted antiviral drugs Darunavir, Amprenavir, Rimantadine and Saquinavir can potentially bind to neutralize SARS-CoV-2 conserved proteins

Enzymes of COVID-19 GASS-WEB predicted Active site residues Template PDB ID Avg. fitness & template resolution Drug binding enzyme residues
   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
  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
 
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
   109 ALA
106 SER
105 GLY
111 VAL
108 VAL
 
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
  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
  1. Italic residues were in close proximity with the active sites