Receptor
PDB id Resolution Class Description Source Keywords
7AFV 2.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF TETRAMERIC BETA-2-MICROGLOBULIN DELTAN6 STABILIZED BY A COVALENT LIGAND HOMO SAPIENS BETA-2-MICROGLOBULIN TETRAMER COVALENT INHIBITOR IMMUNE S
Ref.: MODULATION OF AMYLOIDOGENIC PROTEIN SELF-ASSEMBLY U TETHERED SMALL MOLECULES. J.AM.CHEM.SOC. V. 142 20845 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRS A:101;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
SJK A:102;
B:101;
 Valid;
Valid;
 none;
none;
 submit data
257.333 C9 H11 N3 O2 S2 C1CSC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7AFV 2.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF TETRAMERIC BETA-2-MICROGLOBULIN DELTAN6 STABILIZED BY A COVALENT LIGAND HOMO SAPIENS BETA-2-MICROGLOBULIN TETRAMER COVALENT INHIBITOR IMMUNE S
Ref.: MODULATION OF AMYLOIDOGENIC PROTEIN SELF-ASSEMBLY U TETHERED SMALL MOLECULES. J.AM.CHEM.SOC. V. 142 20845 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 7AFV - SJK C9 H11 N3 O2 S2 C1CSC2=NC=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 7AFV - SJK C9 H11 N3 O2 S2 C1CSC2=NC=....
2 3MYZ - TFX C17 H19 N2 S Cc1ccc2c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 7AFV - SJK C9 H11 N3 O2 S2 C1CSC2=NC=....
2 3MYZ - TFX C17 H19 N2 S Cc1ccc2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SJK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SJK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: SJK; Similar ligands found: 537
No: Ligand Similarity coefficient
1 J1K 0.9419
2 H4B 0.9369
3 ZSP 0.9364
4 5M2 0.9303
5 UN9 0.9278
6 KU1 0.9272
7 HBI 0.9264
8 9NB 0.9256
9 BHS 0.9244
10 3VX 0.9243
11 9KZ 0.9232
12 K7H 0.9221
13 H2B 0.9210
14 RPN 0.9210
15 4AB 0.9208
16 BIO 0.9208
17 KMY 0.9207
18 36M 0.9190
19 D8Q 0.9159
20 PH2 0.9157
21 7AP 0.9153
22 4AU 0.9132
23 HA6 0.9127
24 HNT 0.9118
25 TRP 0.9108
26 EV2 0.9099
27 JVD 0.9098
28 N1E 0.9094
29 FNT 0.9089
30 RSV 0.9087
31 1BW 0.9074
32 YZ9 0.9068
33 K3D 0.9065
34 4I8 0.9063
35 I2E 0.9055
36 PLP 0.9053
37 CG 0.9051
38 BQ2 0.9044
39 2K8 0.9040
40 QME 0.9040
41 NEU 0.9038
42 5O6 0.9032
43 RKY 0.9030
44 CHQ 0.9029
45 27K 0.9026
46 XCG 0.9025
47 SYE 0.9017
48 0OK 0.9012
49 4HG 0.9011
50 0FR 0.9010
51 6FB 0.9010
52 E7S 0.9008
53 NPS 0.9007
54 4BX 0.9006
55 HBO 0.9005
56 NAG 0.9000
57 QIV 0.9000
58 2J1 0.8998
59 NPX 0.8997
60 H4E 0.8990
61 L1O 0.8986
62 9R5 0.8983
63 OQC 0.8979
64 X0U 0.8978
65 WLH 0.8978
66 AMR 0.8976
67 856 0.8974
68 E1K 0.8971
69 RYY 0.8971
70 GOE 0.8970
71 68A 0.8964
72 7KE 0.8964
73 ALE 0.8963
74 3QV 0.8960
75 Z25 0.8955
76 52F 0.8954
77 BGU 0.8951
78 0J4 0.8949
79 RVE 0.8943
80 N91 0.8943
81 RYV 0.8942
82 GDL 0.8942
83 PLR 0.8941
84 8YH 0.8933
85 PRL 0.8932
86 TMG 0.8926
87 1QP 0.8925
88 FER 0.8925
89 G6P 0.8925
90 ARP 0.8918
91 5TT 0.8916
92 JXQ 0.8915
93 GJP 0.8915
94 D87 0.8914
95 0J5 0.8909
96 MD6 0.8909
97 4RU 0.8909
98 363 0.8908
99 JCZ 0.8908
100 7MX 0.8907
101 N7I 0.8906
102 KP2 0.8906
103 D2G 0.8906
104 A7H 0.8905
105 6N4 0.8905
106 1HN 0.8904
107 HRM 0.8903
108 1A7 0.8902
109 2P3 0.8900
110 BVS 0.8899
111 6HP 0.8899
112 6DH 0.8897
113 EYY 0.8895
114 3N1 0.8894
115 F4E 0.8892
116 B2E 0.8892
117 NY4 0.8889
118 I3E 0.8889
119 F5C 0.8888
120 AJG 0.8888
121 NDD 0.8888
122 92O 0.8886
123 EUE 0.8885
124 APS 0.8883
125 KF5 0.8881
126 3W6 0.8881
127 EYJ 0.8880
128 ITE 0.8876
129 L15 0.8871
130 ANF 0.8871
131 3W3 0.8871
132 1HR 0.8870
133 JYT 0.8870
134 QUB 0.8870
135 AP6 0.8869
136 3R4 0.8866
137 VC3 0.8866
138 S0D 0.8866
139 L03 0.8865
140 Q8D 0.8864
141 PMP 0.8864
142 F4K 0.8862
143 PNP 0.8862
144 6P3 0.8860
145 DRG 0.8858
146 0SY 0.8857
147 MFZ 0.8856
148 PQS 0.8856
149 PUE 0.8854
150 4BY 0.8851
151 N2M 0.8849
152 THA 0.8849
153 BGN 0.8849
154 1EB 0.8846
155 6KT 0.8846
156 6ZX 0.8846
157 M78 0.8844
158 TLG 0.8844
159 D9Z 0.8844
160 PQM 0.8843
161 B52 0.8841
162 J6W 0.8841
163 HHS 0.8841
164 657 0.8839
165 8W9 0.8838
166 N0Z 0.8836
167 S7S 0.8834
168 RA7 0.8833
169 0OO 0.8832
170 E6Q 0.8832
171 27B 0.8832
172 PPN 0.8832
173 C0V 0.8831
174 T1N 0.8831
175 H4B NO 0.8831
176 7EH 0.8831
177 B41 0.8831
178 XG1 0.8830
179 C09 0.8829
180 TXW 0.8829
181 1QV 0.8828
182 PTB 0.8825
183 VPU 0.8825
184 92P 0.8824
185 ZEA 0.8823
186 Y3L 0.8823
187 IS2 0.8821
188 LO1 0.8821
189 BG6 0.8821
190 Q8G 0.8820
191 4NS 0.8820
192 3D3 0.8819
193 NAL 0.8819
194 S60 0.8818
195 M4E 0.8817
196 0LA 0.8815
197 B5A 0.8815
198 AN3 0.8813
199 5TY 0.8810
200 IOP 0.8810
201 A5Q 0.8809
202 9FH 0.8808
203 CC5 0.8806
204 GZV 0.8805
205 XIF XYP 0.8805
206 MPU 0.8804
207 FCD 0.8804
208 5AD 0.8804
209 0J2 0.8803
210 ZHA 0.8803
211 CNI 0.8803
212 JBZ 0.8801
213 A7N 0.8800
214 8D6 0.8800
215 3XH 0.8799
216 4NP 0.8799
217 5GT 0.8799
218 5ER 0.8798
219 GO2 0.8798
220 XYP XIF 0.8796
221 AA 0.8796
222 9BF 0.8793
223 PMM 0.8793
224 TYP 0.8793
225 X04 0.8792
226 L07 0.8791
227 3VS 0.8791
228 2GQ 0.8790
229 MXD 0.8790
230 D1G 0.8789
231 B21 0.8789
232 V1T 0.8789
233 D3G 0.8789
234 NHT 0.8787
235 L1T 0.8787
236 B15 0.8786
237 5XL 0.8786
238 5V7 0.8785
239 CXH 0.8785
240 HNM 0.8784
241 80G 0.8784
242 NDG 0.8784
243 IAC 0.8784
244 C2Y 0.8783
245 BXS 0.8783
246 EEK 0.8782
247 2L2 0.8782
248 WV7 0.8782
249 PYU 0.8782
250 8ZE 0.8782
251 K82 0.8781
252 0NX 0.8780
253 4MP 0.8779
254 YE7 0.8778
255 FCW 0.8777
256 1FE 0.8775
257 1AJ 0.8774
258 H75 0.8773
259 6EL 0.8772
260 2JX 0.8772
261 QX4 0.8771
262 BA5 0.8770
263 EUH 0.8770
264 L46 0.8768
265 3ZB 0.8768
266 B1J 0.8767
267 4Z3 0.8767
268 3SU 0.8766
269 EF2 0.8765
270 6SD 0.8764
271 S98 0.8764
272 RCV 0.8764
273 12T 0.8762
274 5GV 0.8760
275 3AD 0.8759
276 MMJ 0.8759
277 Y0V 0.8759
278 GJG 0.8759
279 C4E 0.8759
280 TYE 0.8759
281 4JQ 0.8758
282 FF2 0.8757
283 HC4 0.8757
284 4FE 0.8757
285 MQR 0.8756
286 5VU 0.8754
287 GO8 0.8754
288 FC2 0.8753
289 2PK 0.8753
290 C9M 0.8752
291 CTE 0.8750
292 SKF 0.8749
293 Q0K 0.8748
294 M5H 0.8747
295 2QC 0.8747
296 DQU 0.8746
297 C53 0.8746
298 61M 0.8744
299 JXT 0.8744
300 KDV 0.8743
301 F40 0.8743
302 JA5 0.8741
303 A05 0.8739
304 G1L 0.8739
305 549 0.8739
306 22T 0.8738
307 0FO 0.8738
308 G14 0.8734
309 JF2 0.8733
310 54E 0.8733
311 IOS 0.8732
312 AC2 0.8731
313 EV3 0.8730
314 LP8 0.8729
315 795 0.8728
316 5OO 0.8725
317 FZM 0.8722
318 V13 0.8722
319 1OS 0.8721
320 DAH 0.8721
321 5SJ 0.8721
322 K37 0.8720
323 EZL 0.8719
324 PXP 0.8716
325 SNV 0.8715
326 MQN 0.8715
327 S7V 0.8715
328 AWE 0.8714
329 X6W 0.8712
330 3VQ 0.8712
331 14N 0.8711
332 8MP 0.8711
333 KLV 0.8711
334 1OT 0.8710
335 ZEC 0.8709
336 GVY 0.8709
337 JMG 0.8708
338 MAJ 0.8708
339 4NZ 0.8706
340 SWX 0.8705
341 0DF 0.8705
342 2PV 0.8705
343 DHC 0.8705
344 JXK 0.8704
345 DNA 0.8704
346 ADL 0.8703
347 CX6 0.8703
348 FYR 0.8702
349 A5K 0.8702
350 LNR 0.8702
351 LAH 0.8701
352 D80 0.8700
353 N2I 0.8700
354 109 0.8700
355 EGR 0.8699
356 NGA 0.8697
357 GNM 0.8697
358 STX 0.8696
359 EQA 0.8696
360 SLS 0.8693
361 5B2 0.8692
362 EES 0.8692
363 ALJ 0.8691
364 GLP 0.8691
365 MS9 0.8691
366 NQH 0.8689
367 A6Z 0.8688
368 PZP 0.8688
369 BP7 0.8687
370 4NR 0.8687
371 BPY 0.8686
372 X48 0.8685
373 7MW 0.8685
374 NFZ 0.8685
375 6E8 0.8684
376 15N 0.8683
377 78U 0.8683
378 H5B 0.8682
379 NK5 0.8682
380 JAW 0.8679
381 DBS 0.8679
382 JAH 0.8679
383 MPP 0.8678
384 NPL 0.8678
385 R4E 0.8677
386 3UG 0.8677
387 E3X 0.8677
388 GB4 0.8675
389 7L4 0.8674
390 1F1 0.8673
391 4CN 0.8672
392 NEO 0.8672
393 FDR 0.8670
394 LTN 0.8667
395 X0T 0.8666
396 EQU 0.8666
397 OTW 0.8665
398 LL1 0.8665
399 0HN 0.8665
400 3TV 0.8664
401 KW8 0.8664
402 2WU 0.8664
403 NKI 0.8663
404 EVF 0.8663
405 E9S 0.8662
406 4MB 0.8661
407 JY2 0.8661
408 ZME 0.8658
409 AAN 0.8657
410 4YO 0.8657
411 JGB 0.8656
412 D64 0.8655
413 0HO 0.8655
414 1Q4 0.8654
415 L4K 0.8653
416 JOB 0.8650
417 AH9 0.8650
418 1DR 0.8648
419 OLU 0.8645
420 DVK 0.8645
421 CFA 0.8645
422 LR8 0.8644
423 M28 0.8643
424 3XR 0.8643
425 BDI 0.8643
426 2KA 0.8642
427 IQW 0.8642
428 8NX 0.8640
429 ENO 0.8640
430 S0E 0.8638
431 P9E 0.8637
432 DT7 0.8636
433 ZZA 0.8636
434 SRO 0.8636
435 BVA 0.8635
436 6DQ 0.8635
437 GI2 0.8635
438 GXG 0.8634
439 54X 0.8634
440 2FX 0.8634
441 BHQ 0.8633
442 SNO 0.8633
443 BIH 0.8631
444 M02 0.8628
445 2QU 0.8627
446 2JP 0.8627
447 0TU 0.8627
448 MP5 0.8625
449 ADN 0.8625
450 EMF 0.8623
451 RZ0 0.8622
452 M3F 0.8622
453 N9M 0.8622
454 AM4 0.8621
455 GW3 0.8620
456 7G0 0.8620
457 AJ1 0.8619
458 72D 0.8619
459 0F3 0.8618
460 BZ2 0.8618
461 GI1 0.8617
462 6Q3 0.8616
463 9ZE 0.8615
464 4B0 0.8615
465 0JD 0.8614
466 ZYQ 0.8613
467 ODK 0.8612
468 TID 0.8612
469 1CE 0.8612
470 8NB 0.8609
471 PIQ 0.8609
472 GI4 0.8608
473 3LJ 0.8606
474 5F1 0.8604
475 UFO 0.8603
476 QBP 0.8603
477 TYR 0.8603
478 CX4 0.8602
479 36E 0.8601
480 H35 0.8600
481 6NI 0.8600
482 M6Z 0.8600
483 AES 0.8597
484 VXX 0.8597
485 3A9 0.8596
486 EST 0.8596
487 PRF 0.8595
488 JB8 0.8594
489 FLP 0.8593
490 5OR 0.8592
491 A2G 0.8592
492 IQZ 0.8591
493 XYP XYS 0.8591
494 F02 0.8591
495 5XK 0.8590
496 ZRK 0.8590
497 PH3 0.8588
498 OTA 0.8587
499 9UL 0.8584
500 ICB 0.8584
501 RKN 0.8582
502 MUR 0.8582
503 CDY 0.8580
504 LQ2 0.8574
505 LIT 0.8574
506 833 0.8570
507 KYA 0.8570
508 JDN 0.8570
509 UNJ 0.8569
510 4AF 0.8568
511 55D 0.8565
512 C8O 0.8563
513 ESP 0.8562
514 S0W 0.8560
515 AU8 0.8558
516 NFM 0.8557
517 92G 0.8556
518 ESX 0.8554
519 KYN 0.8554
520 CLZ 0.8551
521 COL 0.8550
522 5WN 0.8548
523 789 0.8548
524 JP2 0.8548
525 9FL 0.8548
526 OPA 0.8547
527 FWD 0.8546
528 TEF 0.8540
529 BZJ 0.8540
530 J38 0.8540
531 L21 0.8539
532 ABI 0.8538
533 3RI 0.8536
534 0FK 0.8535
535 PIC 0.8530
536 2ZM 0.8527
537 PQ0 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7AFV; Ligand: SJK; 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: 7afv.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 7AFV; Ligand: SJK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 7afv.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 7AFV; Ligand: SJK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 7afv.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 7AFV; Ligand: SJK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 7afv.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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