Receptor
PDB id Resolution Class Description Source Keywords
4O4K 2.1 Å EC: 7.-.-.- DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DIRECTED BY MRE11 NUCLEASE ACTIVITIES THERMOTOGA MARITIMA DNA REPAIR DNA DOUBLE-STRAND BREAK REPAIR THERMOPHILIC MRE11REPAIR DNA DOUBLE-STRAND BREAK REPAIR DNA BINDING PROTEIN-COMPLEX
Ref.: DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DI DISTINCT MRE11 NUCLEASE ACTIVITIES. MOL.CELL V. 53 7 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:402;
B:401;
B:402;
A:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
2PK A:403;
B:403;
Valid;
Valid;
none;
none;
submit data
220.248 C10 H8 N2 O2 S [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6X1Z 1.9 Å EC: 7.-.-.- MRE11 DIMER IN COMPLEX WITH SMALL MOLECULE MODULATOR PFMJ THERMOTOGA MARITIMA DNA REPAIR MRE11 THERMOPHILIC NUCLEASE DNA DOUBLE-STRAND BRREPAIR HYDROLASE HYDROLASE-INHIBITOR COMPLEX
Ref.: FRAGMENT- AND STRUCTURE-BASED DRUG DISCOVERY FOR DE THERAPEUTIC AGENTS TARGETING THE DNA DAMAGE RESPONS PROG.BIOPHYS.MOL.BIOL. 2020
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4O24 - 2Q0 C14 H15 N O2 S2 CC(C)CN1C(....
2 6ASC - BU7 C14 H15 N O2 S2 CCCCN1C(=O....
3 6X1Z - UL1 C12 H11 N O3 S2 COc1ccc(cc....
4 4O4K - 2PK C10 H8 N2 O2 S [H]/N=C1/N....
5 6X1Y - UKV C11 H9 N O2 S2 COc1cccc(c....
6 4O5G - 2PV C10 H9 N3 O S [H]/N=C1/N....
7 4O43 - 2PW C14 H15 N O2 S2 CC[C@@H](C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4O24 - 2Q0 C14 H15 N O2 S2 CC(C)CN1C(....
2 6ASC - BU7 C14 H15 N O2 S2 CCCCN1C(=O....
3 6X1Z - UL1 C12 H11 N O3 S2 COc1ccc(cc....
4 4O4K - 2PK C10 H8 N2 O2 S [H]/N=C1/N....
5 6X1Y - UKV C11 H9 N O2 S2 COc1cccc(c....
6 4O5G - 2PV C10 H9 N3 O S [H]/N=C1/N....
7 4O43 - 2PW C14 H15 N O2 S2 CC[C@@H](C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4O24 - 2Q0 C14 H15 N O2 S2 CC(C)CN1C(....
2 6ASC - BU7 C14 H15 N O2 S2 CCCCN1C(=O....
3 6X1Z - UL1 C12 H11 N O3 S2 COc1ccc(cc....
4 4O4K - 2PK C10 H8 N2 O2 S [H]/N=C1/N....
5 6X1Y - UKV C11 H9 N O2 S2 COc1cccc(c....
6 4O5G - 2PV C10 H9 N3 O S [H]/N=C1/N....
7 4O43 - 2PW C14 H15 N O2 S2 CC[C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2PK; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2PK 1 1
2 2PV 0.666667 0.840909
3 C53 0.45283 0.840909
Similar Ligands (3D)
Ligand no: 1; Ligand: 2PK; Similar ligands found: 572
No: Ligand Similarity coefficient
1 E3X 0.9683
2 ERZ 0.9607
3 4HB 0.9550
4 K7H 0.9507
5 GVY 0.9507
6 JAH 0.9468
7 6FB 0.9464
8 S0D 0.9422
9 6SD 0.9420
10 FZM 0.9391
11 SWX 0.9373
12 TID 0.9371
13 5VU 0.9371
14 JCZ 0.9350
15 QIV 0.9349
16 5S9 0.9348
17 LR8 0.9343
18 0K7 0.9340
19 B1J 0.9337
20 A5H 0.9331
21 C82 0.9321
22 1ZC 0.9318
23 XCG 0.9314
24 OLU 0.9313
25 MJW 0.9313
26 0FR 0.9311
27 PRL 0.9307
28 ENO 0.9303
29 4FP 0.9302
30 KLS 0.9300
31 JBZ 0.9293
32 92G 0.9293
33 CX6 0.9292
34 833 0.9290
35 6P3 0.9281
36 2P3 0.9281
37 4FC 0.9279
38 0UL 0.9273
39 HNT 0.9273
40 TMG 0.9269
41 795 0.9254
42 2JX 0.9250
43 X0U 0.9249
44 L03 0.9248
45 1A5 0.9247
46 2QC 0.9247
47 SOJ 0.9246
48 3VS 0.9245
49 S98 0.9241
50 X48 0.9240
51 L2K 0.9238
52 2WU 0.9236
53 Q0K 0.9236
54 BP7 0.9234
55 5H6 0.9228
56 H75 0.9227
57 HRM 0.9226
58 Y3L 0.9226
59 BGU 0.9219
60 YZ9 0.9218
61 S60 0.9217
62 7FU 0.9217
63 4I8 0.9212
64 BQ2 0.9207
65 LZ5 0.9204
66 N0Z 0.9203
67 ZTW 0.9191
68 1FE 0.9184
69 A7Q 0.9184
70 5GV 0.9183
71 TYR 0.9180
72 ITE 0.9180
73 OJD 0.9179
74 RSV 0.9177
75 6H2 0.9176
76 EN1 0.9173
77 397 0.9172
78 LO1 0.9169
79 0OK 0.9165
80 2J1 0.9163
81 G14 0.9162
82 TOH 0.9162
83 AJG 0.9158
84 AJ1 0.9155
85 28A 0.9155
86 II4 0.9153
87 TPM 0.9153
88 0OY 0.9153
89 AN3 0.9151
90 H4B 0.9150
91 WV7 0.9148
92 PIQ 0.9145
93 27K 0.9144
94 EES 0.9143
95 BVS 0.9143
96 3VQ 0.9143
97 ZSP 0.9142
98 FCD 0.9142
99 JMG 0.9140
100 657 0.9137
101 VC3 0.9133
102 XYP XYP 0.9132
103 0ON 0.9132
104 NDD 0.9128
105 1KN 0.9127
106 N1E 0.9126
107 HH6 0.9126
108 1DR 0.9125
109 P4T 0.9121
110 ODK 0.9120
111 8D6 0.9118
112 FHV 0.9116
113 JGB 0.9115
114 11X 0.9114
115 363 0.9113
116 C4E 0.9111
117 1XS 0.9111
118 HRD 0.9110
119 GB5 0.9110
120 4CN 0.9109
121 68B 0.9107
122 AX4 0.9107
123 ZRK 0.9105
124 4FF 0.9103
125 M78 0.9102
126 5OR 0.9100
127 5TT 0.9098
128 XIF XYP 0.9096
129 A9B 0.9093
130 848 0.9093
131 F4K 0.9092
132 S7S 0.9090
133 0SY 0.9090
134 XYP XIF 0.9089
135 FQX 0.9089
136 MUK 0.9088
137 F18 0.9087
138 GZ2 0.9087
139 A5Q 0.9087
140 U13 0.9085
141 PPY 0.9085
142 47V 0.9085
143 FMQ 0.9085
144 4ZF 0.9083
145 3D8 0.9078
146 9FG 0.9076
147 IS2 0.9073
148 HXY 0.9070
149 1EB 0.9070
150 PQS 0.9070
151 F02 0.9069
152 0NX 0.9069
153 80G 0.9067
154 8CC 0.9067
155 5E5 0.9067
156 0NJ 0.9064
157 BIO 0.9064
158 2D2 0.9061
159 SX2 0.9060
160 KLE 0.9059
161 RA7 0.9058
162 JF8 0.9055
163 M83 0.9054
164 MR4 0.9052
165 4V2 0.9051
166 ZZA 0.9051
167 3IP 0.9050
168 CHQ 0.9050
169 HC4 0.9049
170 4AU 0.9048
171 EUH 0.9047
172 XI7 0.9046
173 7KE 0.9046
174 K80 0.9045
175 YE6 0.9043
176 N9J 0.9041
177 DBE 0.9038
178 NK5 0.9034
179 P7V 0.9034
180 XYS XYP 0.9034
181 2FX 0.9030
182 OQC 0.9029
183 A5E 0.9025
184 M4N 0.9023
185 PQM 0.9022
186 CK2 0.9021
187 5SJ 0.9017
188 MSR 0.9017
189 J38 0.9015
190 ANC 0.9015
191 LR2 0.9013
192 7EH 0.9013
193 0DF 0.9012
194 I2E 0.9012
195 P81 0.9012
196 AOY 0.9010
197 8V8 0.9010
198 LUM 0.9008
199 5B2 0.9008
200 PUE 0.9004
201 A7H 0.9003
202 A51 0.9002
203 5TY 0.9000
204 4AB 0.8998
205 613 0.8995
206 9JT 0.8993
207 AVX 0.8993
208 A6W 0.8991
209 3NF 0.8989
210 3R4 0.8987
211 6MW 0.8987
212 1AJ 0.8984
213 MR5 0.8984
214 9R5 0.8982
215 GO2 0.8982
216 9UL 0.8982
217 G2V 0.8982
218 NY4 0.8982
219 HBI 0.8982
220 H2B 0.8982
221 EAT 0.8980
222 EQW 0.8978
223 S7D 0.8976
224 GB4 0.8973
225 78Y 0.8970
226 MD6 0.8970
227 HX4 0.8970
228 CPZ 0.8970
229 TYE 0.8968
230 GNW 0.8967
231 4BF 0.8965
232 4Z1 0.8964
233 6J5 0.8962
234 QBP 0.8961
235 NKI 0.8957
236 3QV 0.8956
237 WA1 0.8953
238 FF2 0.8952
239 MR6 0.8952
240 A05 0.8948
241 3VX 0.8946
242 36Y 0.8945
243 M6H 0.8943
244 HNL 0.8941
245 MXD 0.8941
246 9CE 0.8941
247 IDZ 0.8939
248 344 0.8939
249 38E 0.8937
250 NE2 0.8936
251 92O 0.8936
252 WCU 0.8934
253 AOT 0.8932
254 DRG 0.8932
255 6C4 0.8932
256 9NB 0.8932
257 XYP XDN 0.8931
258 XDN XYP 0.8931
259 4FE 0.8928
260 CH9 0.8927
261 ZHA 0.8926
262 ZYQ 0.8924
263 OA1 0.8921
264 5ER 0.8921
265 S1D 0.8920
266 CC5 0.8919
267 FCW 0.8918
268 JSX 0.8918
269 FYR 0.8916
270 5O6 0.8915
271 1HP 0.8915
272 4GU 0.8914
273 SNU 0.8910
274 6QF 0.8910
275 2QU 0.8906
276 4G2 0.8906
277 FDR 0.8906
278 JA5 0.8906
279 DAH 0.8905
280 4UM 0.8904
281 BZQ 0.8902
282 N91 0.8900
283 KP2 0.8896
284 X6W 0.8896
285 XDL XYP 0.8895
286 NAL 0.8895
287 LI7 0.8894
288 THA 0.8893
289 LJ3 0.8892
290 KMY 0.8890
291 D9Z 0.8890
292 BPY 0.8890
293 6KT 0.8889
294 XYS XYS 0.8888
295 EST 0.8886
296 7MW 0.8884
297 7O4 0.8884
298 KYN 0.8884
299 RKV 0.8884
300 VUP 0.8883
301 9FH 0.8883
302 3F4 0.8882
303 L1T 0.8882
304 C1M 0.8881
305 RGK 0.8880
306 PPN 0.8878
307 D2G 0.8877
308 20D 0.8876
309 SZ5 0.8876
310 NFA 0.8876
311 4BY 0.8875
312 1FL 0.8875
313 X2M 0.8872
314 TYC 0.8872
315 5AD 0.8870
316 SYE 0.8870
317 272 0.8869
318 2B4 0.8868
319 XRS 0.8867
320 DTY 0.8867
321 L22 0.8866
322 5F8 0.8866
323 PQV 0.8865
324 BIK 0.8864
325 NFZ 0.8864
326 TJM 0.8863
327 EYV 0.8862
328 BNL 0.8862
329 3ZB 0.8861
330 DDU 0.8860
331 2GQ 0.8860
332 BZJ 0.8857
333 HO6 0.8856
334 ANF 0.8856
335 PTB 0.8854
336 2K8 0.8854
337 DHC 0.8853
338 PHE 0.8852
339 1SF 0.8849
340 68A 0.8849
341 AP6 0.8848
342 49P 0.8848
343 4BL 0.8847
344 UNJ 0.8847
345 1A7 0.8846
346 5TU 0.8845
347 WLH 0.8845
348 AVA 0.8842
349 HHS 0.8842
350 TCR 0.8841
351 Z21 0.8841
352 1Q1 0.8839
353 DFL 0.8838
354 5LA 0.8837
355 YIP 0.8835
356 25F 0.8834
357 HNK 0.8830
358 7G2 0.8830
359 50C 0.8829
360 PHI 0.8826
361 F40 0.8822
362 3SU 0.8821
363 9PL 0.8821
364 1Z6 0.8820
365 EZL 0.8820
366 BX4 0.8817
367 GJG 0.8815
368 26C 0.8814
369 4LW 0.8814
370 A73 0.8813
371 GOE 0.8813
372 BBY 0.8812
373 ALE 0.8812
374 6C5 0.8811
375 0XR 0.8808
376 EQU 0.8808
377 S0E 0.8807
378 PJW 0.8806
379 AA 0.8801
380 I3E 0.8801
381 1V1 0.8800
382 ZEC 0.8798
383 ZRL 0.8794
384 2L1 0.8794
385 56D 0.8792
386 TCC 0.8791
387 J6W 0.8789
388 DXK 0.8789
389 NPS 0.8788
390 KTJ 0.8786
391 6C8 0.8785
392 A63 0.8784
393 FBC 0.8784
394 1BW 0.8782
395 TRP 0.8781
396 EAE 0.8781
397 0BP 0.8780
398 3VW 0.8779
399 IWT 0.8779
400 5FL 0.8779
401 D3G 0.8779
402 3Y7 0.8779
403 UAY 0.8777
404 PLP 0.8776
405 5OO 0.8771
406 LWA 0.8770
407 7G0 0.8768
408 TIA 0.8768
409 6VW 0.8766
410 FHC 0.8766
411 YE7 0.8765
412 492 0.8761
413 E1K 0.8760
414 6DQ 0.8760
415 1VK 0.8760
416 1V4 0.8758
417 7VP 0.8758
418 P4L 0.8755
419 9B3 0.8754
420 SJK 0.8753
421 LFN 0.8753
422 WS7 0.8752
423 1PS 0.8752
424 ZEA 0.8750
425 22L 0.8750
426 AWE 0.8750
427 K3D 0.8750
428 54E 0.8748
429 FT2 0.8748
430 KWV 0.8748
431 9KZ 0.8747
432 D25 0.8746
433 AES 0.8746
434 J1K 0.8743
435 1V3 0.8742
436 5NR 0.8742
437 NRA 0.8741
438 8XL 0.8741
439 LL1 0.8738
440 4NP 0.8735
441 PFF 0.8735
442 F4E 0.8734
443 120 0.8732
444 CFA 0.8731
445 6L6 0.8730
446 9CA 0.8730
447 DX2 0.8730
448 IIH 0.8729
449 801 0.8727
450 K97 0.8724
451 4NR 0.8720
452 6FG 0.8720
453 HCI 0.8719
454 1Q2 0.8717
455 NE1 0.8716
456 ZYR 0.8716
457 P1J 0.8715
458 BMZ 0.8713
459 CR4 0.8713
460 1HN 0.8713
461 JFS 0.8713
462 5SD 0.8711
463 ESX 0.8710
464 IQW 0.8710
465 39Z 0.8710
466 245 0.8709
467 ESJ 0.8708
468 1OT 0.8708
469 CNI 0.8706
470 121 0.8705
471 124 0.8701
472 5TO 0.8699
473 WG8 0.8696
474 X11 0.8695
475 IOP 0.8693
476 RDT 0.8690
477 BVA 0.8690
478 27M 0.8689
479 NIF 0.8688
480 3XH 0.8688
481 LVY 0.8686
482 8NB 0.8686
483 0LO 0.8685
484 6ZE 0.8681
485 TZF 0.8681
486 AMR 0.8680
487 J3Z 0.8679
488 RYV 0.8678
489 5V7 0.8678
490 PH2 0.8677
491 LEL 0.8677
492 4RU 0.8677
493 4MB 0.8676
494 18E 0.8675
495 15E 0.8674
496 GJP 0.8673
497 6ZX 0.8672
498 7FZ 0.8672
499 R9J 0.8670
500 GEN 0.8670
501 M5H 0.8670
502 MPV 0.8667
503 61M 0.8666
504 K4V 0.8666
505 XIZ 0.8665
506 22F 0.8665
507 SNO 0.8660
508 VM1 0.8659
509 4CF 0.8657
510 TCA 0.8655
511 1UZ 0.8655
512 5TZ 0.8654
513 GAE 0.8653
514 BIH 0.8649
515 EWG 0.8649
516 1IT 0.8647
517 V1T 0.8646
518 3J8 0.8645
519 5GT 0.8642
520 ENW 0.8642
521 NAG 0.8639
522 JRO 0.8637
523 9FL 0.8637
524 54X 0.8637
525 WSD 0.8631
526 IQZ 0.8631
527 P80 0.8630
528 Q9T 0.8625
529 BZE 0.8622
530 SQM 0.8613
531 ESP 0.8612
532 DUR 0.8610
533 27F 0.8610
534 5VL 0.8610
535 08C 0.8609
536 27B 0.8608
537 2HC 0.8608
538 JG8 0.8608
539 Z3R 0.8604
540 JF5 0.8604
541 8MO 0.8604
542 SLS 0.8603
543 4NS 0.8602
544 1V8 0.8601
545 XYP XYS 0.8601
546 WS6 0.8598
547 1L5 0.8597
548 DBS 0.8594
549 DCZ 0.8592
550 549 0.8590
551 FER 0.8588
552 0JD 0.8586
553 92P 0.8584
554 HHR 0.8582
555 7EL 0.8580
556 5M2 0.8576
557 135 0.8572
558 YZM 0.8569
559 9ZE 0.8565
560 ANB 0.8565
561 HJ7 0.8560
562 TYL 0.8559
563 15N 0.8552
564 51Y 0.8551
565 PH3 0.8544
566 4LV 0.8540
567 CUE 0.8538
568 5NN 0.8538
569 BGN 0.8533
570 0FK 0.8520
571 OA4 0.8514
572 NCT 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6X1Z; Ligand: UL1; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6x1z.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 3.05677
Pocket No.: 2; Query (leader) PDB : 6X1Z; Ligand: UL1; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6x1z.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 3.05677
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