Receptor
PDB id Resolution Class Description Source Keywords
6RWI 1.65 Å NON-ENZYME: OTHER FRAGMENT AZ-002 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
CA A:302;
 Invalid;
 none;
 submit data
40.078 Ca [Ca+2...
MG P:401;
A:303;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
KLE A:301;
 Valid;
 none;
 submit data
202.275 C11 H10 N2 S [H]/N...
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: KLE; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 KLE 1 1
2 K48 0.408163 0.774194
3 L1T 0.408163 0.888889
4 LFQ 0.4 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: KLE; Similar ligands found: 567
No: Ligand Similarity coefficient
1 3VQ 1.0000
2 G14 1.0000
3 ZZA 0.9905
4 JMG 0.9866
5 ODK 0.9743
6 6MW 0.9735
7 PUE 0.9707
8 9FH 0.9664
9 8D6 0.9615
10 8CC 0.9611
11 PQM 0.9600
12 A9B 0.9578
13 5H6 0.9567
14 LR8 0.9560
15 M4N 0.9557
16 LZ5 0.9537
17 4FF 0.9537
18 VC3 0.9536
19 0K7 0.9526
20 JCZ 0.9521
21 6FG 0.9518
22 6P3 0.9508
23 PQS 0.9508
24 D25 0.9490
25 TCR 0.9489
26 7O4 0.9483
27 RA7 0.9477
28 2D2 0.9470
29 YE6 0.9463
30 6C8 0.9458
31 FHV 0.9448
32 4AU 0.9437
33 78Y 0.9422
34 0UL 0.9415
35 363 0.9410
36 2FX 0.9403
37 1XS 0.9398
38 BP7 0.9392
39 5E5 0.9383
40 FCD 0.9381
41 D9Z 0.9380
42 3VS 0.9377
43 5B2 0.9375
44 S0D 0.9374
45 WA1 0.9374
46 A6W 0.9374
47 0NX 0.9371
48 N9M 0.9367
49 X48 0.9360
50 6C4 0.9359
51 XI7 0.9358
52 KW7 0.9350
53 B1J 0.9346
54 F4K 0.9344
55 P7V 0.9342
56 RKV 0.9341
57 LL1 0.9332
58 5TO 0.9331
59 JAH 0.9330
60 GJG 0.9327
61 6C5 0.9317
62 QME 0.9315
63 TMG 0.9313
64 0ON 0.9313
65 795 0.9312
66 1A5 0.9311
67 GO2 0.9311
68 5VU 0.9309
69 5TT 0.9307
70 XCG 0.9305
71 5F8 0.9294
72 5C1 0.9292
73 37E 0.9291
74 E3X 0.9289
75 Y3L 0.9283
76 68B 0.9282
77 MKN 0.9280
78 RSV 0.9279
79 492 0.9279
80 6SD 0.9276
81 FZM 0.9273
82 KLS 0.9272
83 EQW 0.9260
84 7EH 0.9260
85 NK5 0.9257
86 0SY 0.9254
87 6FB 0.9250
88 4HB 0.9249
89 MD6 0.9248
90 6KT 0.9247
91 PIQ 0.9246
92 4G2 0.9245
93 SOJ 0.9243
94 TJM 0.9236
95 6C9 0.9224
96 D3G 0.9224
97 A5Q 0.9213
98 SWX 0.9207
99 BVS 0.9207
100 5FL 0.9205
101 0DF 0.9201
102 VGS 0.9201
103 ZRK 0.9200
104 FMQ 0.9198
105 TYR 0.9196
106 P93 0.9187
107 PRL 0.9187
108 Q4G 0.9186
109 0LO 0.9182
110 2QC 0.9181
111 HRM 0.9177
112 92G 0.9176
113 5TZ 0.9176
114 2PV 0.9175
115 GVY 0.9175
116 FCW 0.9175
117 N9J 0.9175
118 C4E 0.9173
119 9JT 0.9172
120 L03 0.9172
121 JF5 0.9170
122 LR2 0.9170
123 D1G 0.9163
124 4BX 0.9161
125 C82 0.9159
126 4MB 0.9157
127 JBZ 0.9156
128 J1K 0.9154
129 D26 0.9146
130 L2K 0.9145
131 TRP 0.9144
132 5TY 0.9137
133 47V 0.9136
134 TID 0.9134
135 FC2 0.9131
136 NDD 0.9131
137 5GV 0.9130
138 WVV 0.9130
139 M83 0.9129
140 CBE 0.9129
141 KMY 0.9128
142 14N 0.9128
143 F40 0.9127
144 SNV 0.9123
145 4NP 0.9123
146 1PS 0.9122
147 CPZ 0.9122
148 K3D 0.9121
149 2P3 0.9117
150 0OK 0.9116
151 ERZ 0.9114
152 WCU 0.9113
153 II4 0.9113
154 7N8 0.9112
155 S1D 0.9109
156 9NB 0.9108
157 AES 0.9106
158 7L4 0.9104
159 EWG 0.9104
160 ZE7 0.9102
161 IWT 0.9099
162 2JX 0.9097
163 PZ8 0.9097
164 6H2 0.9094
165 2O8 0.9093
166 L15 0.9090
167 7FU 0.9089
168 MSR 0.9088
169 8V8 0.9087
170 1EB 0.9087
171 P4T 0.9084
172 GB5 0.9083
173 QBP 0.9082
174 1AJ 0.9081
175 HC4 0.9079
176 90G 0.9078
177 A7Q 0.9077
178 IQQ 0.9077
179 VFM 0.9076
180 BX4 0.9075
181 X6W 0.9075
182 1HP 0.9071
183 FYR 0.9070
184 NY4 0.9068
185 613 0.9068
186 VJJ 0.9068
187 KF5 0.9061
188 72D 0.9061
189 2PK 0.9059
190 VM1 0.9059
191 MMJ 0.9058
192 54E 0.9057
193 ENO 0.9056
194 A5H 0.9051
195 NKI 0.9048
196 TI7 0.9048
197 X0U 0.9048
198 11X 0.9047
199 LVD 0.9045
200 OLU 0.9044
201 80G 0.9044
202 J38 0.9039
203 6DQ 0.9038
204 AJG 0.9038
205 YZM 0.9037
206 HX4 0.9037
207 36Y 0.9035
208 245 0.9033
209 YE7 0.9033
210 B21 0.9029
211 A5E 0.9026
212 LO1 0.9024
213 4NS 0.9023
214 9UL 0.9023
215 RGK 0.9023
216 AVA 0.9021
217 K7H 0.9018
218 4CN 0.9017
219 AVX 0.9016
220 9CE 0.9015
221 SNO 0.9014
222 L5D 0.9010
223 6ZX 0.9009
224 2J1 0.9007
225 26C 0.9007
226 LPA 0.9005
227 3S9 0.9004
228 AZM 0.9002
229 OQC 0.9002
230 QIV 0.9001
231 M78 0.9000
232 P81 0.8998
233 4BL 0.8997
234 MR6 0.8996
235 ZTW 0.8994
236 4Z9 0.8993
237 SX2 0.8991
238 DHC 0.8987
239 4I8 0.8986
240 SNU 0.8986
241 AUV 0.8985
242 MJW 0.8982
243 PPY 0.8981
244 FQX 0.8981
245 YIP 0.8981
246 5AD 0.8979
247 4LW 0.8979
248 5S9 0.8977
249 A98 0.8975
250 ITE 0.8967
251 DBE 0.8962
252 DTR 0.8961
253 PNP 0.8961
254 C1M 0.8958
255 AJ1 0.8956
256 SB7 0.8955
257 4FP 0.8955
258 RVE 0.8954
259 TOH 0.8951
260 JF8 0.8950
261 S0A 0.8948
262 3CX 0.8946
263 HNT 0.8945
264 5F5 0.8942
265 I3E 0.8941
266 397 0.8941
267 I2E 0.8941
268 2GQ 0.8939
269 IOP 0.8937
270 3DE 0.8937
271 4ZF 0.8936
272 KWV 0.8936
273 3D8 0.8935
274 4BY 0.8934
275 DXK 0.8933
276 4AF 0.8932
277 A73 0.8932
278 XDK 0.8930
279 CX6 0.8929
280 LEL 0.8928
281 LJ3 0.8927
282 0FR 0.8926
283 TB8 0.8926
284 ARG 0.8925
285 KWB 0.8924
286 P4L 0.8923
287 D2G 0.8923
288 AN3 0.8921
289 1V1 0.8920
290 EN1 0.8920
291 BC5 0.8919
292 3R4 0.8918
293 H75 0.8917
294 8NB 0.8915
295 72E 0.8915
296 UNJ 0.8912
297 IDZ 0.8912
298 KP2 0.8910
299 7FZ 0.8909
300 BPY 0.8909
301 AMR 0.8908
302 50C 0.8907
303 2QV 0.8907
304 7G2 0.8905
305 S7V 0.8904
306 A51 0.8904
307 BSU 0.8903
308 25F 0.8902
309 4CF 0.8901
310 1A7 0.8900
311 1ER 0.8900
312 3F4 0.8900
313 VFG 0.8900
314 3ZB 0.8899
315 52F 0.8898
316 SZ5 0.8896
317 X2M 0.8896
318 CC5 0.8896
319 BIK 0.8894
320 API 0.8893
321 3D3 0.8891
322 UN3 0.8888
323 GOE 0.8887
324 FBC 0.8887
325 833 0.8885
326 657 0.8884
327 A7H 0.8884
328 LJ4 0.8884
329 OA1 0.8883
330 20D 0.8882
331 DFL 0.8879
332 ZRL 0.8877
333 DTY 0.8877
334 7VP 0.8875
335 FF2 0.8873
336 4Z1 0.8872
337 BVA 0.8872
338 1SF 0.8870
339 S8P 0.8870
340 4Z3 0.8866
341 8YH 0.8866
342 LIG 0.8865
343 AOY 0.8862
344 272 0.8861
345 1FE 0.8860
346 4FE 0.8860
347 Q0K 0.8855
348 SJR 0.8855
349 SSC 0.8854
350 HNL 0.8854
351 J84 0.8852
352 LOT 0.8850
353 HNH 0.8850
354 P80 0.8849
355 HH6 0.8849
356 2QU 0.8849
357 F18 0.8849
358 5LA 0.8846
359 1KN 0.8845
360 5NN 0.8845
361 PBN 0.8844
362 4GU 0.8844
363 Q9T 0.8842
364 JX7 0.8842
365 U13 0.8841
366 FER 0.8839
367 ZHA 0.8838
368 TZF 0.8837
369 BBY 0.8835
370 F02 0.8834
371 5SJ 0.8833
372 5OO 0.8833
373 DRG 0.8832
374 BNL 0.8832
375 7KE 0.8832
376 S7S 0.8831
377 1Q1 0.8829
378 N4E 0.8829
379 SSY 0.8827
380 AWE 0.8823
381 RYV 0.8823
382 XYP XYP 0.8823
383 JGY 0.8821
384 JA5 0.8821
385 EQA 0.8819
386 VFJ 0.8819
387 1V4 0.8819
388 PQV 0.8818
389 5O6 0.8814
390 DAH 0.8813
391 U7E 0.8810
392 N91 0.8809
393 AP6 0.8807
394 MR4 0.8807
395 IS2 0.8806
396 1V3 0.8806
397 AD6 0.8803
398 EES 0.8803
399 SQV 0.8801
400 S62 0.8801
401 G2V 0.8801
402 HL6 0.8799
403 4NR 0.8798
404 HL4 0.8796
405 5DS 0.8795
406 TIA 0.8793
407 7G0 0.8793
408 49P 0.8792
409 IQW 0.8792
410 BSA 0.8791
411 NIY 0.8790
412 1OT 0.8787
413 TCC 0.8787
414 0F3 0.8787
415 MR5 0.8785
416 RNO 0.8785
417 ALE 0.8783
418 NFZ 0.8782
419 S60 0.8782
420 HRG 0.8779
421 3SU 0.8779
422 1DR 0.8779
423 Q8G 0.8777
424 AJ4 0.8774
425 SLS 0.8773
426 4UM 0.8773
427 PH3 0.8773
428 1L5 0.8771
429 9BF 0.8770
430 PZX 0.8769
431 3VW 0.8768
432 RDV 0.8767
433 A18 0.8767
434 K4V 0.8767
435 WV7 0.8766
436 3IP 0.8765
437 LZ4 0.8765
438 DT7 0.8759
439 MGB 0.8754
440 C0W 0.8753
441 3VX 0.8750
442 SQ7 0.8750
443 BGU 0.8750
444 XDL XYP 0.8748
445 Q06 0.8747
446 D8Q 0.8747
447 XEV 0.8742
448 HPP 0.8740
449 5OR 0.8739
450 6N4 0.8739
451 22L 0.8738
452 3H2 0.8738
453 ENW 0.8738
454 6T5 0.8737
455 1OS 0.8736
456 OSP 0.8735
457 011 0.8733
458 39R 0.8733
459 PTB 0.8733
460 OCA 0.8730
461 1Z6 0.8728
462 AOT 0.8725
463 G1L 0.8722
464 2WU 0.8721
465 TYC 0.8721
466 801 0.8719
467 GT4 0.8719
468 3XR 0.8718
469 MUK 0.8718
470 60L 0.8717
471 549 0.8716
472 56D 0.8714
473 PML 0.8711
474 K0G 0.8711
475 58X 0.8706
476 NF3 0.8706
477 4V2 0.8702
478 6QT 0.8701
479 1ZC 0.8700
480 4MP 0.8699
481 TPM 0.8699
482 S0E 0.8698
483 120 0.8696
484 GHQ 0.8694
485 S7D 0.8694
486 V2Z 0.8693
487 20N 0.8692
488 GZ2 0.8690
489 122 0.8687
490 CR4 0.8687
491 BMZ 0.8687
492 SQ4 0.8686
493 3C5 0.8682
494 RF2 0.8680
495 5P3 0.8676
496 KTJ 0.8675
497 H4B 0.8674
498 NE2 0.8672
499 KYN 0.8672
500 HNK 0.8671
501 CSN 0.8670
502 IPO 0.8669
503 M1T 0.8667
504 KNA 0.8666
505 HCI 0.8666
506 MPK 0.8665
507 9FG 0.8661
508 P9E 0.8658
509 5RP 0.8656
510 FTV 0.8654
511 A05 0.8654
512 ZEA 0.8654
513 51Y 0.8653
514 XYP XDN 0.8651
515 IPJ 0.8649
516 WDW 0.8649
517 TZP 0.8647
518 GB4 0.8646
519 STV 0.8646
520 GVA 0.8641
521 08C 0.8641
522 ZYQ 0.8639
523 CFA 0.8635
524 QTD 0.8635
525 S98 0.8635
526 R9J 0.8628
527 EUE 0.8627
528 108 0.8626
529 1Q4 0.8625
530 2UD 0.8625
531 0MB 0.8620
532 3IL 0.8618
533 57D 0.8617
534 47X 0.8617
535 LJ2 0.8614
536 JCQ 0.8613
537 HSA 0.8613
538 X6P 0.8613
539 XDN XYP 0.8613
540 DDC 0.8610
541 A8D 0.8610
542 VUP 0.8605
543 124 0.8605
544 TIZ 0.8601
545 0XR 0.8600
546 79W 0.8597
547 YZ9 0.8596
548 EI1 0.8592
549 GNW 0.8587
550 HX8 0.8583
551 DDU 0.8580
552 LJ5 0.8580
553 3RP 0.8578
554 S8G 0.8570
555 ZEC 0.8569
556 CU8 0.8567
557 0LA 0.8564
558 D64 0.8562
559 D1Y 0.8556
560 15Q 0.8555
561 XIL 0.8554
562 5DE 0.8549
563 CWJ 0.8535
564 3W3 0.8535
565 5SP 0.8525
566 Z3R 0.8518
567 28B 0.8504
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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