Receptor
PDB id Resolution Class Description Source Keywords
6SIO 1.6 Å NON-ENZYME: OTHER FRAGMENT AZ-017 BINDING AT THE P53PT387/14-3-3 SIGMA INTERFA HOMO SAPIENS PROTEIN PROTEIN INTERACTION FRAGMENT SOAKING STABILIZATIONBINDING PROTEIN
Ref.: FRAGMENT-BASED DIFFERENTIAL TARGETING OF PPI STABIL INTERFACES. J.MED.CHEM. V. 63 6694 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:301;
A:302;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
LFQ A:305;
A:304;
 Valid;
Valid;
 none;
none;
 submit data
216.302 C12 H12 N2 S [H]/N...
CL A:303;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RL3 1.3 Å NON-ENZYME: OTHER FRAGMENT AZ-003 BINDING AT THE P53PT387/14-3-3 SIGMA INTERFA HOMO SAPIENS PROTEIN PROTEIN INTERACTION FRAGMENT SOAKING STABILIZATIONBINDING PROTEIN
Ref.: FRAGMENT-BASED DIFFERENTIAL TARGETING OF PPI STABIL INTERFACES. J.MED.CHEM. V. 63 6694 2020
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6RM7 - K92 C16 H17 N5 S [H]/N=C(/c....
2 6RKK - K6W C18 H16 N2 S [H]/N=C(/c....
3 6RL4 - K7N C16 H17 N5 S [H]/N=C(c1....
4 6S40 - KTW C9 H7 Cl N2 S [H]/N=C(c1....
5 6SIQ - LF5 C12 H13 Cl N2 O S [H]/N=C(/c....
6 6RX2 - KM2 C12 H16 N4 S [H]/N=C(c1....
7 6S9Q - L1T C12 H12 N2 S [H]/N=C(c1....
8 6S3C - KDK C17 H21 N3 S [H]/N=C(/c....
9 6RKM - K6Z C17 H15 N3 S [H]/N=C(c1....
10 6RM5 - K8W C15 H14 N4 S [H]/N=C(c1....
11 6SIP - LFB C10 H10 N2 O S [H]/N=C(c1....
12 6RL3 - K48 C11 H11 N3 S [H]/N=C(c1....
13 6S39 - K5Z C14 H17 N3 S [H]/N=C(c1....
14 6RJZ - K6B C14 H12 N4 S [H]/N=C(/c....
15 6SIN - K65 C14 H13 N3 O S [H]/N=C(c1....
16 6RWI - KLE C11 H10 N2 S [H]/N=C(c1....
17 6SLV - LJW C13 H17 N3 O S [H]/N=C(c1....
18 6RKI - K6T C17 H16 N4 S [H]/N=C(c1....
19 6RK8 - K6N C13 H13 N5 S [H]/N=C(c1....
20 6SIO - LFQ C12 H12 N2 S [H]/N=C(/c....
21 6RL6 - K7Q C13 H16 N4 O2 S [H]/N=C(/c....
22 6RWH - KLB C14 H12 N4 S [H]/N=C(c1....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6RM7 - K92 C16 H17 N5 S [H]/N=C(/c....
2 6RKK - K6W C18 H16 N2 S [H]/N=C(/c....
3 6RL4 - K7N C16 H17 N5 S [H]/N=C(c1....
4 6S40 - KTW C9 H7 Cl N2 S [H]/N=C(c1....
5 6SIQ - LF5 C12 H13 Cl N2 O S [H]/N=C(/c....
6 6RX2 - KM2 C12 H16 N4 S [H]/N=C(c1....
7 6S9Q - L1T C12 H12 N2 S [H]/N=C(c1....
8 6S3C - KDK C17 H21 N3 S [H]/N=C(/c....
9 6RKM - K6Z C17 H15 N3 S [H]/N=C(c1....
10 6RM5 - K8W C15 H14 N4 S [H]/N=C(c1....
11 6SIP - LFB C10 H10 N2 O S [H]/N=C(c1....
12 6RL3 - K48 C11 H11 N3 S [H]/N=C(c1....
13 6S39 - K5Z C14 H17 N3 S [H]/N=C(c1....
14 6RJZ - K6B C14 H12 N4 S [H]/N=C(/c....
15 6SIN - K65 C14 H13 N3 O S [H]/N=C(c1....
16 6RWI - KLE C11 H10 N2 S [H]/N=C(c1....
17 6SLV - LJW C13 H17 N3 O S [H]/N=C(c1....
18 6RKI - K6T C17 H16 N4 S [H]/N=C(c1....
19 6RK8 - K6N C13 H13 N5 S [H]/N=C(c1....
20 6SIO - LFQ C12 H12 N2 S [H]/N=C(/c....
21 6RL6 - K7Q C13 H16 N4 O2 S [H]/N=C(/c....
22 6RWH - KLB C14 H12 N4 S [H]/N=C(c1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6RM7 - K92 C16 H17 N5 S [H]/N=C(/c....
2 6RKK - K6W C18 H16 N2 S [H]/N=C(/c....
3 6RL4 - K7N C16 H17 N5 S [H]/N=C(c1....
4 6S40 - KTW C9 H7 Cl N2 S [H]/N=C(c1....
5 6SIQ - LF5 C12 H13 Cl N2 O S [H]/N=C(/c....
6 6RX2 - KM2 C12 H16 N4 S [H]/N=C(c1....
7 6S9Q - L1T C12 H12 N2 S [H]/N=C(c1....
8 6S3C - KDK C17 H21 N3 S [H]/N=C(/c....
9 6RKM - K6Z C17 H15 N3 S [H]/N=C(c1....
10 6RM5 - K8W C15 H14 N4 S [H]/N=C(c1....
11 6SIP - LFB C10 H10 N2 O S [H]/N=C(c1....
12 6RL3 - K48 C11 H11 N3 S [H]/N=C(c1....
13 6S39 - K5Z C14 H17 N3 S [H]/N=C(c1....
14 6RJZ - K6B C14 H12 N4 S [H]/N=C(/c....
15 6SIN - K65 C14 H13 N3 O S [H]/N=C(c1....
16 6RWI - KLE C11 H10 N2 S [H]/N=C(c1....
17 6SLV - LJW C13 H17 N3 O S [H]/N=C(c1....
18 6RKI - K6T C17 H16 N4 S [H]/N=C(c1....
19 6RK8 - K6N C13 H13 N5 S [H]/N=C(c1....
20 6SIO - LFQ C12 H12 N2 S [H]/N=C(/c....
21 6RL6 - K7Q C13 H16 N4 O2 S [H]/N=C(/c....
22 6RWH - KLB C14 H12 N4 S [H]/N=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LFQ; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 LFQ 1 1
2 K48 0.553191 0.8125
3 L1T 0.489796 1
4 K6W 0.464286 0.866667
5 K6Z 0.464286 0.764706
6 K5Z 0.464286 0.722222
7 KLB 0.42623 0.764706
8 K6T 0.412698 0.722222
9 KLE 0.4 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: LFQ; Similar ligands found: 507
No: Ligand Similarity coefficient
1 5FL 0.9644
2 XI7 0.9632
3 0LO 0.9626
4 5F8 0.9618
5 AVA 0.9597
6 EWG 0.9563
7 5F5 0.9544
8 VM1 0.9540
9 LEL 0.9518
10 G14 0.9482
11 Q4G 0.9473
12 WVV 0.9460
13 5TZ 0.9446
14 TI7 0.9439
15 AUV 0.9437
16 3VQ 0.9404
17 4FF 0.9401
18 IQQ 0.9387
19 FCD 0.9381
20 L5D 0.9359
21 EV2 0.9356
22 PUE 0.9353
23 9FH 0.9350
24 ZZA 0.9342
25 S1D 0.9336
26 VBC 0.9326
27 0K7 0.9299
28 TCR 0.9296
29 LL1 0.9296
30 JSX 0.9279
31 ODK 0.9276
32 MIL 0.9273
33 PZ8 0.9266
34 JMG 0.9260
35 1ER 0.9258
36 RVE 0.9245
37 0OL 0.9244
38 BZQ 0.9243
39 RKV 0.9230
40 KWB 0.9227
41 78Y 0.9223
42 X6P 0.9221
43 49P 0.9221
44 5B2 0.9219
45 2D2 0.9208
46 6MW 0.9203
47 YE6 0.9201
48 795 0.9186
49 60L 0.9179
50 1SF 0.9176
51 EQA 0.9176
52 5C1 0.9168
53 3C5 0.9161
54 CKA 0.9160
55 0DF 0.9152
56 8CC 0.9147
57 A7Q 0.9142
58 NIR 0.9134
59 4G2 0.9126
60 A6W 0.9126
61 AED 0.9123
62 9UL 0.9120
63 CUT 0.9117
64 5E5 0.9113
65 CUQ 0.9107
66 JCZ 0.9106
67 M4N 0.9106
68 MZM 0.9102
69 U7E 0.9100
70 TJM 0.9099
71 0NX 0.9095
72 D3G 0.9093
73 OQC 0.9089
74 PIQ 0.9086
75 1XS 0.9085
76 5P3 0.9081
77 BSA 0.9080
78 7L4 0.9078
79 DBE 0.9076
80 II4 0.9073
81 BIK 0.9068
82 TIA 0.9062
83 FC2 0.9057
84 BVS 0.9054
85 6FG 0.9048
86 36Z 0.9047
87 2LW 0.9045
88 TRP 0.9040
89 LZ5 0.9040
90 D25 0.9040
91 RA7 0.9038
92 3VW 0.9038
93 AMR 0.9037
94 ONR 0.9036
95 IQZ 0.9036
96 5H6 0.9033
97 FCW 0.9033
98 8D6 0.9030
99 SNJ 0.9029
100 CSN 0.9023
101 0UL 0.9022
102 JWS 0.9019
103 D1G 0.9019
104 TT4 0.9016
105 6C5 0.9016
106 KCH 0.9013
107 DRG 0.9013
108 A9B 0.9010
109 M5H 0.9009
110 H7S 0.9009
111 89J 0.9006
112 363 0.9005
113 DXK 0.9005
114 J38 0.9002
115 0F9 0.9002
116 5GV 0.9001
117 KP2 0.9001
118 68B 0.9001
119 BZJ 0.8999
120 HQJ 0.8998
121 B4O 0.8997
122 4AU 0.8995
123 108 0.8991
124 XEV 0.8989
125 B21 0.8988
126 IWT 0.8986
127 1AJ 0.8985
128 7O4 0.8985
129 IQ5 0.8981
130 4I8 0.8978
131 AWE 0.8978
132 SSY 0.8974
133 EAJ 0.8971
134 2JX 0.8968
135 BP7 0.8966
136 7M5 0.8965
137 LVY 0.8964
138 3D8 0.8963
139 KYA 0.8960
140 KW7 0.8959
141 0ON 0.8956
142 KF5 0.8955
143 2F6 0.8954
144 D2G 0.8954
145 P4L 0.8951
146 4BX 0.8951
147 9XZ 0.8950
148 MD6 0.8949
149 OKM 0.8947
150 XDK 0.8945
151 22L 0.8945
152 2GQ 0.8944
153 QKU 0.8943
154 GNV 0.8940
155 GO2 0.8939
156 92G 0.8938
157 VJJ 0.8933
158 3RP 0.8931
159 R20 0.8930
160 KMY 0.8930
161 F40 0.8930
162 JTA 0.8919
163 U4J 0.8916
164 P93 0.8916
165 BQ5 0.8914
166 MMJ 0.8914
167 P9I 0.8913
168 1X8 0.8912
169 HH6 0.8911
170 NWD 0.8909
171 FTV 0.8908
172 L03 0.8908
173 692 0.8907
174 9JT 0.8907
175 B1J 0.8905
176 H75 0.8904
177 SQV 0.8903
178 UN3 0.8901
179 EQW 0.8899
180 NAG 0.8899
181 6C9 0.8896
182 6C8 0.8894
183 7M2 0.8893
184 CBE 0.8892
185 492 0.8892
186 V2Z 0.8890
187 NIY 0.8890
188 1HP 0.8888
189 L5V 0.8888
190 E9S 0.8886
191 47V 0.8883
192 30G 0.8883
193 OA1 0.8883
194 2P3 0.8883
195 LNN 0.8882
196 2UD 0.8881
197 5AD 0.8880
198 1FE 0.8879
199 BOQ 0.8877
200 KW8 0.8877
201 27M 0.8875
202 2GD 0.8874
203 46P 0.8874
204 GT4 0.8874
205 QR2 0.8873
206 SOV 0.8871
207 THA 0.8871
208 2UZ 0.8870
209 BPY 0.8869
210 FMQ 0.8869
211 OAI 0.8865
212 TXW 0.8863
213 6J9 0.8863
214 VFM 0.8857
215 OPA 0.8857
216 YE7 0.8857
217 PD2 0.8852
218 X48 0.8851
219 KYN 0.8849
220 C0W 0.8848
221 5V7 0.8843
222 LR2 0.8839
223 SOJ 0.8838
224 4GU 0.8838
225 1FL 0.8836
226 AJ1 0.8835
227 K6B 0.8834
228 90G 0.8834
229 5VU 0.8833
230 L22 0.8832
231 2FX 0.8831
232 657 0.8831
233 WUB 0.8829
234 YZM 0.8828
235 JF5 0.8826
236 6DQ 0.8826
237 JGY 0.8826
238 9CE 0.8822
239 3QI 0.8819
240 MEX 0.8818
241 QME 0.8818
242 AUE 0.8817
243 PDC 0.8817
244 ZME 0.8816
245 N1E 0.8816
246 GXG 0.8812
247 F4K 0.8810
248 S46 0.8810
249 9BF 0.8809
250 L2K 0.8809
251 AVX 0.8808
252 MUR 0.8807
253 Q8D 0.8806
254 6L6 0.8805
255 S7D 0.8804
256 GNJ 0.8803
257 0OK 0.8803
258 2JK 0.8802
259 MKN 0.8800
260 BBY 0.8800
261 7VP 0.8800
262 8G6 0.8799
263 2QU 0.8795
264 YZ9 0.8793
265 7EH 0.8792
266 DDC 0.8790
267 CU8 0.8790
268 M5E 0.8789
269 HKK 0.8789
270 1L5 0.8787
271 37E 0.8787
272 LJ3 0.8783
273 RK4 0.8782
274 CFA 0.8782
275 FHV 0.8780
276 BZE 0.8779
277 PJW 0.8779
278 Q8G 0.8778
279 IOP 0.8777
280 EVO 0.8776
281 PRO GLY 0.8773
282 M78 0.8773
283 CC5 0.8773
284 6QT 0.8772
285 PQM 0.8772
286 54X 0.8770
287 4FP 0.8769
288 28A 0.8767
289 1ZC 0.8766
290 3GX 0.8765
291 6FB 0.8765
292 761 0.8764
293 7ZL 0.8764
294 4NR 0.8763
295 6NZ 0.8763
296 A5H 0.8761
297 SLS 0.8760
298 OTA 0.8760
299 K6N 0.8758
300 HSA 0.8758
301 6ZX 0.8758
302 YTX 0.8757
303 6JO 0.8757
304 4EU 0.8757
305 GDL 0.8756
306 T2D 0.8754
307 HJ7 0.8753
308 AUG 0.8751
309 GXD 0.8751
310 CK1 0.8750
311 272 0.8749
312 79W 0.8749
313 4KL 0.8749
314 FHI 0.8746
315 DK1 0.8745
316 L07 0.8742
317 D1Y 0.8741
318 N9J 0.8741
319 U2Z 0.8738
320 AZM 0.8736
321 AY4 0.8735
322 C4E 0.8734
323 PZX 0.8733
324 6KT 0.8733
325 RSV 0.8730
326 5GT 0.8728
327 GNR 0.8727
328 5TO 0.8726
329 3SU 0.8721
330 11X 0.8721
331 RAY 0.8720
332 6TZ 0.8720
333 IQW 0.8720
334 ISC 0.8720
335 2OH 0.8719
336 X2M 0.8719
337 TR4 0.8716
338 LRW 0.8715
339 PQZ 0.8714
340 URI 0.8714
341 7MX 0.8713
342 5DL 0.8712
343 774 0.8711
344 3XR 0.8711
345 DNC 0.8709
346 3CA 0.8707
347 2QV 0.8706
348 TIZ 0.8701
349 EV3 0.8701
350 7FF 0.8700
351 SRO 0.8700
352 X6W 0.8699
353 25F 0.8698
354 JP2 0.8697
355 9R5 0.8696
356 4MB 0.8694
357 NDG 0.8694
358 8NX 0.8694
359 5UH 0.8692
360 Z21 0.8691
361 OW7 0.8691
362 5O6 0.8690
363 QMS 0.8689
364 IOS 0.8689
365 5NN 0.8688
366 JY2 0.8687
367 96Z 0.8686
368 F1X 0.8686
369 7MW 0.8684
370 3F4 0.8683
371 K82 0.8683
372 RGK 0.8683
373 LF5 0.8680
374 JFS 0.8680
375 IAC 0.8679
376 C82 0.8678
377 PRL 0.8678
378 VFG 0.8677
379 DX2 0.8676
380 M3E 0.8673
381 SSC 0.8671
382 51Y 0.8670
383 NAL 0.8669
384 1V4 0.8668
385 BIO 0.8668
386 5LD 0.8666
387 VGS 0.8666
388 2JM 0.8665
389 0SY 0.8665
390 AJ4 0.8664
391 ET0 0.8663
392 3IL 0.8663
393 LVD 0.8663
394 RD4 0.8661
395 COL 0.8657
396 ERZ 0.8656
397 1V1 0.8656
398 A73 0.8654
399 FT6 0.8652
400 Y3L 0.8651
401 MS0 0.8650
402 4V2 0.8650
403 39Z 0.8649
404 VXX 0.8648
405 H4B 0.8646
406 GZ2 0.8645
407 0GZ 0.8642
408 Q0K 0.8642
409 G6Q 0.8642
410 DNA 0.8641
411 3CX 0.8640
412 0FR 0.8640
413 1A7 0.8640
414 7QD 0.8640
415 DX7 0.8637
416 20D 0.8635
417 S62 0.8635
418 LWS 0.8635
419 HLD 0.8633
420 V1T 0.8632
421 GF4 0.8630
422 FWD 0.8630
423 5WN 0.8630
424 CUE 0.8629
425 BK9 0.8628
426 536 0.8627
427 ALA GLN 0.8626
428 OCZ 0.8624
429 B23 0.8623
430 CWD 0.8623
431 BWD 0.8623
432 P7V 0.8622
433 AP6 0.8620
434 S0E 0.8620
435 AXX 0.8619
436 LI7 0.8618
437 KY3 0.8617
438 8G0 0.8617
439 28N 0.8615
440 4NP 0.8615
441 TOH 0.8615
442 2J2 0.8615
443 25O 0.8614
444 TQU 0.8614
445 CNI 0.8613
446 GNY 0.8612
447 M83 0.8612
448 9KZ 0.8611
449 EI1 0.8610
450 M6Z 0.8608
451 HRM 0.8604
452 W81 0.8603
453 9FE 0.8602
454 H5B 0.8601
455 1PS 0.8600
456 833 0.8600
457 HX4 0.8599
458 5ZM 0.8599
459 6C4 0.8599
460 92P 0.8598
461 7VF 0.8597
462 5OO 0.8597
463 BA5 0.8595
464 DDU 0.8591
465 SWX 0.8587
466 BGU 0.8586
467 XM5 0.8586
468 67X 0.8585
469 57D 0.8584
470 C2Y 0.8580
471 5V5 0.8580
472 3ZB 0.8579
473 4LV 0.8575
474 JAH 0.8575
475 XZ8 0.8575
476 5VJ 0.8574
477 MUK 0.8574
478 DNF 0.8574
479 I6G 0.8572
480 8NB 0.8572
481 MNP 0.8572
482 IWD 0.8571
483 TMG 0.8570
484 N3W 0.8569
485 6P3 0.8567
486 EUE 0.8566
487 CK2 0.8562
488 0W1 0.8561
489 AJD 0.8561
490 4BY 0.8558
491 NFZ 0.8557
492 AZY 0.8554
493 0JD 0.8552
494 NGA 0.8549
495 15N 0.8548
496 M4E 0.8547
497 THM 0.8545
498 9FG 0.8542
499 1QP 0.8538
500 FYR 0.8531
501 EAE 0.8531
502 C0H 0.8530
503 HJH 0.8529
504 X0U 0.8528
505 CC6 0.8520
506 KWV 0.8511
507 F63 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RL3; Ligand: K48; 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: 6rl3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6RL3; Ligand: K48; 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: 6rl3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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