Receptor
PDB id Resolution Class Description Source Keywords
6T5D 1.42 Å EC: 3.6.1.15 3C-LIKE PROTEASE FROM SOUTHAMPTON VIRUS COMPLEXED WITH FMOPL SOUTHAMPTON VIRUS (SEROTYPE 3) VIRAL PROTEASE. HYDROLASE
Ref.: IN CRYSTALLO-SCREENING FOR DISCOVERY OF HUMAN NOROV 3C-LIKE PROTEASE INHIBITORS. J STRUCT BIOL X V. 4 00031 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MJW B:201;
 Valid;
 none;
 submit data
199.248 C13 H13 N O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6T5D 1.42 Å EC: 3.6.1.15 3C-LIKE PROTEASE FROM SOUTHAMPTON VIRUS COMPLEXED WITH FMOPL SOUTHAMPTON VIRUS (SEROTYPE 3) VIRAL PROTEASE. HYDROLASE
Ref.: IN CRYSTALLO-SCREENING FOR DISCOVERY OF HUMAN NOROV 3C-LIKE PROTEASE INHIBITORS. J STRUCT BIOL X V. 4 00031 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6T5D - MJW C13 H13 N O c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6T5D - MJW C13 H13 N O c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6T5D - MJW C13 H13 N O c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MJW; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MJW 1 1
2 848 0.577778 0.818182
3 3IP 0.510638 0.794118
Similar Ligands (3D)
Ligand no: 1; Ligand: MJW; Similar ligands found: 412
No: Ligand Similarity coefficient
1 11X 0.9651
2 F18 0.9596
3 6J5 0.9566
4 AOY 0.9559
5 C4E 0.9491
6 OJD 0.9446
7 D8Y 0.9428
8 4FP 0.9410
9 TOH 0.9398
10 L12 0.9393
11 XI7 0.9382
12 68B 0.9380
13 6MW 0.9347
14 P93 0.9344
15 0SY 0.9337
16 6C5 0.9320
17 6FG 0.9318
18 GJB 0.9316
19 CBE 0.9316
20 2PK 0.9313
21 3D8 0.9306
22 0UL 0.9305
23 2J5 0.9301
24 5E5 0.9299
25 TPM 0.9296
26 DFL 0.9288
27 ZRK 0.9287
28 SOJ 0.9281
29 6C8 0.9280
30 9JT 0.9279
31 LR2 0.9279
32 2PV 0.9278
33 HHV 0.9275
34 TMG 0.9272
35 U13 0.9267
36 5TO 0.9267
37 20D 0.9259
38 4AU 0.9256
39 1V1 0.9239
40 6DQ 0.9239
41 PIQ 0.9236
42 EMU 0.9232
43 47V 0.9227
44 FY8 0.9227
45 XCG 0.9225
46 GNW 0.9218
47 12R 0.9206
48 I2E 0.9201
49 A51 0.9200
50 6C4 0.9197
51 D4G 0.9193
52 JMG 0.9190
53 KF5 0.9186
54 A73 0.9178
55 NKI 0.9175
56 ZRL 0.9175
57 L2K 0.9166
58 2JX 0.9160
59 94X 0.9159
60 KYN 0.9151
61 A5H 0.9149
62 TOM 0.9148
63 WLH 0.9148
64 0OK 0.9147
65 WCU 0.9141
66 H35 0.9137
67 PUE 0.9132
68 0X2 0.9126
69 2D2 0.9125
70 SZ7 0.9119
71 DBE 0.9118
72 6NJ 0.9116
73 F40 0.9108
74 IDZ 0.9105
75 P4L 0.9103
76 FCW 0.9102
77 IOP 0.9100
78 38E 0.9097
79 JF5 0.9096
80 6C9 0.9092
81 QME 0.9089
82 XYP XYP 0.9082
83 ZYQ 0.9077
84 7L4 0.9075
85 IW1 0.9074
86 LJ3 0.9073
87 YIP 0.9071
88 EAT 0.9070
89 XDL XYP 0.9069
90 DXK 0.9064
91 4BX 0.9063
92 FZM 0.9062
93 RNK 0.9061
94 OLU 0.9061
95 ARG 0.9060
96 1V3 0.9058
97 25F 0.9053
98 8CV 0.9044
99 XIL 0.9041
100 NK5 0.9040
101 XDN XYP 0.9034
102 ODK 0.9033
103 S0D 0.9031
104 LZ5 0.9030
105 V15 0.9029
106 SZ5 0.9028
107 YOF 0.9026
108 TRP 0.9025
109 RDM 0.9024
110 ENO 0.9021
111 AUY 0.9021
112 245 0.9020
113 FHV 0.9019
114 1V4 0.9016
115 P2L 0.9014
116 7EH 0.9014
117 ZEA 0.9009
118 3F4 0.9008
119 0K7 0.9007
120 4ZF 0.9007
121 LTN 0.9007
122 LJ1 0.9006
123 TR7 0.9006
124 FYR 0.9005
125 3IB 0.9004
126 363 0.9003
127 4FF 0.9001
128 397 0.9001
129 JFS 0.8996
130 2P3 0.8991
131 XYP XDN 0.8991
132 2M7 0.8991
133 HC4 0.8990
134 MXD 0.8990
135 RGK 0.8988
136 S7D 0.8985
137 XYS XYS 0.8984
138 KLE 0.8982
139 TYR 0.8977
140 XYS XYP 0.8977
141 9F8 0.8973
142 CHQ 0.8971
143 TZP 0.8968
144 5PV 0.8965
145 2L1 0.8965
146 1YO 0.8962
147 E3X 0.8955
148 3IL 0.8951
149 FER 0.8948
150 LL1 0.8947
151 RLG 0.8947
152 26C 0.8946
153 PQM 0.8944
154 X48 0.8944
155 0DF 0.8944
156 1A5 0.8941
157 NE2 0.8940
158 BP7 0.8939
159 KLS 0.8938
160 G14 0.8935
161 B21 0.8930
162 B5A 0.8930
163 3VQ 0.8930
164 PQS 0.8929
165 37E 0.8925
166 EQA 0.8925
167 UAY 0.8923
168 M3W 0.8922
169 DAH 0.8922
170 KWB 0.8920
171 ZIP 0.8915
172 3VS 0.8913
173 4TB 0.8912
174 P4T 0.8911
175 SX2 0.8911
176 RKV 0.8910
177 EDG AHR 0.8909
178 WA1 0.8908
179 BVS 0.8906
180 8CC 0.8906
181 NFZ 0.8905
182 Z70 0.8904
183 CMG 0.8902
184 1PS 0.8901
185 XYP XIF 0.8901
186 1XS 0.8900
187 A6W 0.8899
188 2GQ 0.8887
189 YF3 0.8886
190 5WN 0.8882
191 JAH 0.8881
192 4CN 0.8881
193 XIF XYP 0.8879
194 4GU 0.8879
195 DDC 0.8879
196 H75 0.8875
197 1HP 0.8873
198 RDV 0.8872
199 RE2 0.8872
200 5F8 0.8871
201 SQM 0.8871
202 LVP 0.8871
203 CX6 0.8868
204 ZZA 0.8867
205 QIV 0.8866
206 STL 0.8866
207 MHB 0.8866
208 D1G 0.8864
209 RSV 0.8863
210 C53 0.8862
211 LI7 0.8861
212 SB7 0.8859
213 6BK 0.8858
214 5ER 0.8856
215 VM1 0.8855
216 DTR 0.8852
217 RQD 0.8852
218 S0B 0.8850
219 J4K 0.8849
220 GVY 0.8847
221 0LO 0.8845
222 AVX 0.8844
223 GB5 0.8842
224 6H2 0.8838
225 PHQ DAL 0.8838
226 UN4 0.8837
227 5CQ 0.8836
228 PZX 0.8834
229 E9L 0.8832
230 1FE 0.8832
231 DBS 0.8830
232 BBY 0.8827
233 3CX 0.8826
234 NNH 0.8824
235 27F 0.8823
236 BZM 0.8823
237 0QV 0.8822
238 IAR 0.8821
239 HPP 0.8821
240 API 0.8821
241 JCZ 0.8820
242 KPV 0.8820
243 5H6 0.8819
244 X2M 0.8818
245 5NN 0.8818
246 7G2 0.8815
247 4HB 0.8810
248 833 0.8807
249 9PL 0.8806
250 NIY 0.8805
251 EES 0.8801
252 CDJ 0.8800
253 LEL 0.8800
254 BB4 0.8798
255 HH6 0.8797
256 5TZ 0.8797
257 0FR 0.8797
258 5FL 0.8796
259 3GX 0.8795
260 5VU 0.8794
261 NAR 0.8794
262 ZMG 0.8793
263 MR4 0.8792
264 ZIQ 0.8789
265 T03 0.8788
266 9BF 0.8785
267 4G2 0.8783
268 N1E 0.8782
269 N9J 0.8781
270 NAL 0.8780
271 LR8 0.8779
272 IW2 0.8779
273 8D6 0.8778
274 D9Z 0.8778
275 613 0.8778
276 ZEZ 0.8777
277 1UZ 0.8775
278 3SU 0.8774
279 7FZ 0.8771
280 YIH 0.8770
281 XRS 0.8765
282 MR6 0.8764
283 A9B 0.8764
284 8KW 0.8762
285 G6P 0.8761
286 1A6 0.8759
287 ZTW 0.8757
288 BGU 0.8757
289 795 0.8756
290 A63 0.8756
291 DA3 0.8754
292 4YE 0.8753
293 H2W 0.8753
294 W8L 0.8752
295 AHL 0.8752
296 K80 0.8752
297 ZSP 0.8750
298 P81 0.8749
299 272 0.8749
300 II4 0.8748
301 5CK 0.8748
302 CTE 0.8748
303 SWX 0.8747
304 JF8 0.8745
305 H4B 0.8745
306 Q5M 0.8744
307 0NJ 0.8743
308 5B2 0.8743
309 AP6 0.8742
310 B41 0.8741
311 NW1 0.8739
312 5O5 0.8739
313 8M5 0.8737
314 LJ2 0.8736
315 MR5 0.8736
316 STV 0.8736
317 SFY 0.8735
318 BVB 0.8734
319 4Z1 0.8734
320 B4L 0.8734
321 MUK 0.8730
322 A5Q 0.8730
323 DPN 0.8729
324 3G1 0.8724
325 AMR 0.8723
326 XYP XYS 0.8719
327 26P 0.8717
328 AHR AHR 0.8716
329 FMQ 0.8716
330 2WU 0.8714
331 1AJ 0.8712
332 1Q4 0.8711
333 2LT 0.8710
334 CMU 0.8706
335 5NR 0.8705
336 K0G 0.8703
337 08C 0.8703
338 PLP 0.8702
339 PRL 0.8701
340 7G0 0.8701
341 BSA 0.8694
342 1V8 0.8694
343 YE7 0.8694
344 SYJ 0.8691
345 JX7 0.8691
346 LOT 0.8691
347 92O 0.8691
348 IQW 0.8690
349 PTB 0.8685
350 1KN 0.8683
351 Q0K 0.8677
352 L1T 0.8677
353 BSU 0.8677
354 AHN 0.8676
355 OOG 0.8672
356 GJG 0.8670
357 IPJ 0.8670
358 6P3 0.8659
359 SCE 0.8659
360 FCD 0.8659
361 R9V 0.8656
362 1FL 0.8650
363 M4N 0.8649
364 TCR 0.8649
365 FUZ 0.8648
366 2HC 0.8647
367 AEY 0.8646
368 9UL 0.8646
369 A18 0.8645
370 S98 0.8645
371 91F 0.8641
372 5R8 0.8640
373 GAE 0.8638
374 HRG 0.8637
375 5V7 0.8636
376 NIF 0.8633
377 0NX 0.8629
378 14N 0.8625
379 57D 0.8625
380 ASE 0.8624
381 0OP 0.8623
382 YE6 0.8622
383 78U 0.8621
384 IMK 0.8619
385 6FR 0.8613
386 JNW 0.8612
387 PQV 0.8610
388 TID 0.8609
389 ZZU 0.8607
390 2FX 0.8607
391 97K 0.8604
392 L03 0.8603
393 3GZ 0.8602
394 5OR 0.8595
395 ITW 0.8593
396 IIH 0.8591
397 EGV 0.8589
398 7ZL 0.8587
399 RA7 0.8584
400 ZHA 0.8582
401 FT6 0.8576
402 F90 0.8574
403 EST 0.8571
404 SJR 0.8564
405 1DR 0.8562
406 TB8 0.8561
407 VC3 0.8554
408 GZ2 0.8553
409 DZ1 0.8549
410 WV7 0.8545
411 HCI 0.8539
412 5ZM 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6T5D; Ligand: MJW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6t5d.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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