Receptor
PDB id Resolution Class Description Source Keywords
4O5G 2.3 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 MRE11NUCLEASE DNA REPAIR DNA DOUBLE-STRAND BREAK REPAIR DNA BIPROTEIN DNA BINDING PROTEIN-INHIBITOR 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...
2PV A:403;
B:403;
Valid;
Valid;
none;
none;
submit data
219.263 C10 H9 N3 O 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: 2PV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2PV 1 1
2 2PK 0.666667 0.840909
3 C53 0.471698 0.902439
Similar Ligands (3D)
Ligand no: 1; Ligand: 2PV; Similar ligands found: 555
No: Ligand Similarity coefficient
1 E3X 0.9619
2 6SD 0.9596
3 ERZ 0.9570
4 4HB 0.9570
5 GVY 0.9545
6 S0D 0.9530
7 JCZ 0.9497
8 JAH 0.9487
9 K7H 0.9469
10 FZM 0.9455
11 6FB 0.9414
12 KLS 0.9408
13 SWX 0.9399
14 TID 0.9399
15 5VU 0.9376
16 5S9 0.9363
17 4FC 0.9340
18 LR8 0.9334
19 OLU 0.9332
20 1ZC 0.9321
21 C82 0.9318
22 833 0.9316
23 H75 0.9315
24 2JX 0.9313
25 0UL 0.9309
26 XCG 0.9308
27 ENO 0.9307
28 6P3 0.9306
29 4FP 0.9304
30 EQA 0.9303
31 0FR 0.9284
32 L2K 0.9282
33 MJW 0.9278
34 A5H 0.9275
35 1A5 0.9268
36 2WU 0.9264
37 92G 0.9261
38 5H6 0.9253
39 SOJ 0.9253
40 X0U 0.9246
41 X48 0.9245
42 HNT 0.9245
43 YZ9 0.9238
44 PRL 0.9237
45 B1J 0.9234
46 4I8 0.9234
47 363 0.9234
48 2QC 0.9234
49 LZ5 0.9233
50 QIV 0.9232
51 TMG 0.9231
52 0K7 0.9229
53 JBZ 0.9228
54 Y3L 0.9227
55 S98 0.9222
56 A7Q 0.9218
57 795 0.9216
58 HRM 0.9214
59 S7S 0.9213
60 N0Z 0.9210
61 ZSP 0.9207
62 3VS 0.9206
63 2P3 0.9204
64 TOH 0.9203
65 397 0.9201
66 VC3 0.9200
67 GB5 0.9200
68 2J1 0.9197
69 GZ2 0.9197
70 3VQ 0.9196
71 6H2 0.9196
72 L03 0.9193
73 7FU 0.9191
74 P4T 0.9189
75 H4B 0.9188
76 ITE 0.9183
77 BP7 0.9182
78 OJD 0.9180
79 TYR 0.9180
80 0NX 0.9179
81 BGU 0.9177
82 KLE 0.9175
83 11X 0.9174
84 AJG 0.9173
85 TPM 0.9171
86 AJ1 0.9170
87 LO1 0.9170
88 S60 0.9168
89 FCD 0.9167
90 ODK 0.9166
91 C4E 0.9163
92 4CN 0.9155
93 0OY 0.9154
94 0OK 0.9153
95 NDD 0.9150
96 A9B 0.9148
97 ZZA 0.9146
98 AN3 0.9143
99 848 0.9142
100 1FE 0.9140
101 EN1 0.9138
102 FHV 0.9137
103 28A 0.9136
104 BQ2 0.9134
105 II4 0.9131
106 5TT 0.9130
107 JMG 0.9128
108 ZTW 0.9126
109 8D6 0.9124
110 27K 0.9123
111 N1E 0.9119
112 MUK 0.9119
113 657 0.9116
114 LI7 0.9114
115 S7D 0.9112
116 4ZF 0.9111
117 RSV 0.9111
118 1DR 0.9109
119 PIQ 0.9108
120 PQM 0.9106
121 1KN 0.9105
122 BVS 0.9103
123 HH6 0.9103
124 RA7 0.9102
125 IS2 0.9100
126 AX4 0.9100
127 BIO 0.9099
128 ZRK 0.9098
129 FQX 0.9097
130 0NJ 0.9097
131 A5E 0.9096
132 3IP 0.9096
133 5E5 0.9095
134 F02 0.9095
135 MD6 0.9095
136 JGB 0.9094
137 3D8 0.9092
138 FMQ 0.9091
139 A51 0.9091
140 5OR 0.9091
141 XIF XYP 0.9090
142 XYP XIF 0.9090
143 F18 0.9090
144 PPY 0.9089
145 F4K 0.9087
146 JF8 0.9085
147 0SY 0.9083
148 G14 0.9083
149 HRD 0.9082
150 1EB 0.9082
151 8CC 0.9081
152 U13 0.9078
153 XYS XYP 0.9077
154 9CE 0.9076
155 5GV 0.9069
156 CK2 0.9068
157 YE6 0.9068
158 EES 0.9067
159 A6W 0.9065
160 GB4 0.9063
161 GO2 0.9061
162 M78 0.9060
163 MSR 0.9060
164 DAH 0.9058
165 A5Q 0.9055
166 CX6 0.9055
167 RQD 0.9055
168 LUM 0.9052
169 2D2 0.9052
170 80G 0.9051
171 Q0K 0.9049
172 1XS 0.9048
173 XI7 0.9048
174 6MW 0.9044
175 TYE 0.9043
176 N9J 0.9042
177 4FE 0.9039
178 4AU 0.9037
179 4AB 0.9034
180 EQW 0.9034
181 XYP XYP 0.9031
182 2FX 0.9030
183 K80 0.9028
184 68B 0.9024
185 M4N 0.9022
186 4Z1 0.9020
187 WV7 0.9019
188 HBI 0.9019
189 H2B 0.9019
190 FYR 0.9019
191 P7V 0.9018
192 SX2 0.9018
193 0DF 0.9014
194 HC4 0.9014
195 CH9 0.9012
196 MR6 0.9011
197 613 0.9010
198 3IL 0.9010
199 AOY 0.9007
200 CC5 0.9006
201 LL1 0.9002
202 ANC 0.9000
203 LR2 0.8999
204 4FF 0.8998
205 72D 0.8994
206 SZ5 0.8991
207 3NF 0.8991
208 CHQ 0.8990
209 A7H 0.8990
210 9UL 0.8989
211 5SJ 0.8988
212 L15 0.8986
213 EAT 0.8986
214 HXY 0.8986
215 78Y 0.8986
216 OQC 0.8985
217 9R5 0.8984
218 I2E 0.8984
219 G2V 0.8982
220 QBP 0.8980
221 3QV 0.8980
222 5TY 0.8980
223 S0A 0.8979
224 4BF 0.8978
225 3R4 0.8978
226 5B2 0.8978
227 4GU 0.8973
228 4V2 0.8973
229 KF5 0.8972
230 9JT 0.8970
231 PQV 0.8970
232 MR4 0.8968
233 OA1 0.8967
234 AOT 0.8967
235 1HP 0.8966
236 6KT 0.8964
237 FF2 0.8963
238 F40 0.8963
239 NFZ 0.8963
240 3ZB 0.8962
241 WA1 0.8961
242 HNL 0.8959
243 PUE 0.8957
244 GNW 0.8954
245 CPZ 0.8950
246 HX4 0.8946
247 7EH 0.8946
248 4UM 0.8944
249 NKI 0.8943
250 NE2 0.8941
251 2QU 0.8941
252 AP6 0.8940
253 M6H 0.8940
254 XDN XYP 0.8939
255 XYP XDN 0.8939
256 R9J 0.8937
257 3VX 0.8936
258 5ER 0.8936
259 38E 0.8936
260 J38 0.8935
261 EUH 0.8934
262 6C4 0.8931
263 HIC 0.8931
264 P81 0.8925
265 4BY 0.8924
266 4G2 0.8923
267 DHC 0.8920
268 JA5 0.8919
269 MR5 0.8919
270 5TZ 0.8919
271 ALE 0.8916
272 N91 0.8916
273 6J5 0.8915
274 92O 0.8915
275 3TC 0.8914
276 BNL 0.8914
277 BZQ 0.8914
278 6QF 0.8912
279 SNU 0.8912
280 IDZ 0.8912
281 MXD 0.8910
282 4BL 0.8910
283 NY4 0.8910
284 UNJ 0.8909
285 7O4 0.8907
286 EAE 0.8907
287 7MW 0.8907
288 EST 0.8906
289 8V8 0.8906
290 9NB 0.8903
291 KYN 0.8901
292 2K8 0.8901
293 36Y 0.8900
294 PTB 0.8898
295 FCW 0.8898
296 THA 0.8893
297 L22 0.8893
298 2GQ 0.8890
299 TYC 0.8887
300 DRG 0.8886
301 AVA 0.8885
302 2B4 0.8882
303 D9Z 0.8881
304 5TU 0.8881
305 9FH 0.8881
306 6DQ 0.8880
307 CBE 0.8879
308 DTY 0.8878
309 RKV 0.8877
310 ZHA 0.8877
311 5V7 0.8877
312 M83 0.8875
313 BPY 0.8875
314 20D 0.8874
315 XDL XYP 0.8874
316 FHC 0.8873
317 344 0.8872
318 VUP 0.8872
319 JSX 0.8871
320 PJW 0.8869
321 X6W 0.8864
322 1V4 0.8861
323 C1M 0.8861
324 XYS XYS 0.8860
325 ANF 0.8860
326 3F4 0.8859
327 S1D 0.8859
328 1V1 0.8858
329 HO6 0.8858
330 RGK 0.8856
331 HHS 0.8856
332 TCR 0.8851
333 X2M 0.8849
334 272 0.8849
335 7VP 0.8846
336 BZJ 0.8843
337 FDR 0.8840
338 5AD 0.8840
339 25F 0.8836
340 ZYQ 0.8835
341 68A 0.8834
342 YIP 0.8830
343 EQU 0.8829
344 HNK 0.8829
345 6FG 0.8828
346 DXK 0.8824
347 5OO 0.8823
348 1A7 0.8823
349 BIK 0.8822
350 NAL 0.8821
351 KMY 0.8820
352 Z21 0.8820
353 IWT 0.8818
354 A73 0.8817
355 S0E 0.8817
356 9PL 0.8815
357 6C5 0.8815
358 P4L 0.8815
359 ZRL 0.8813
360 WCU 0.8811
361 PPN 0.8811
362 6C8 0.8810
363 1FL 0.8805
364 GEN 0.8802
365 ZEC 0.8800
366 1VK 0.8800
367 492 0.8797
368 DFL 0.8796
369 J1K 0.8796
370 5F8 0.8795
371 BX4 0.8794
372 GZV 0.8792
373 49P 0.8791
374 0BP 0.8791
375 AA 0.8790
376 EZL 0.8790
377 LFN 0.8790
378 6L6 0.8790
379 RCV 0.8789
380 D26 0.8789
381 LWA 0.8789
382 EYV 0.8789
383 PHI 0.8788
384 1BW 0.8786
385 56D 0.8783
386 801 0.8783
387 1PS 0.8779
388 3VW 0.8776
389 VM1 0.8776
390 7FZ 0.8776
391 DDU 0.8776
392 1V3 0.8775
393 WLH 0.8774
394 K3D 0.8773
395 SQM 0.8773
396 SYE 0.8772
397 TRP 0.8770
398 YE7 0.8769
399 J6W 0.8769
400 1Q1 0.8768
401 9FG 0.8767
402 TIA 0.8767
403 M5H 0.8765
404 NRA 0.8764
405 D3G 0.8763
406 IQZ 0.8762
407 PFF 0.8762
408 3SU 0.8761
409 C0V 0.8760
410 5LA 0.8758
411 TCC 0.8756
412 WS7 0.8755
413 50C 0.8754
414 4NP 0.8754
415 A63 0.8753
416 NFA 0.8752
417 0XR 0.8752
418 IOP 0.8752
419 UAY 0.8750
420 1Z6 0.8750
421 GJG 0.8746
422 WG8 0.8745
423 ZEA 0.8740
424 4LW 0.8739
425 7G2 0.8731
426 120 0.8731
427 DX2 0.8730
428 61M 0.8729
429 9KZ 0.8728
430 5TO 0.8723
431 8NB 0.8722
432 18E 0.8718
433 I3E 0.8717
434 1HN 0.8717
435 PLP 0.8716
436 6VW 0.8715
437 F4E 0.8714
438 RYV 0.8711
439 E1K 0.8710
440 KWV 0.8710
441 5NR 0.8709
442 CR4 0.8709
443 NPS 0.8708
444 BMZ 0.8707
445 8XL 0.8705
446 SJK 0.8705
447 ZYR 0.8704
448 5FL 0.8704
449 KTJ 0.8703
450 ESJ 0.8702
451 124 0.8702
452 9B3 0.8702
453 TZF 0.8700
454 LEL 0.8700
455 GGB 0.8700
456 L1T 0.8698
457 245 0.8697
458 K97 0.8697
459 GXD 0.8693
460 0LO 0.8693
461 9FL 0.8692
462 1OT 0.8691
463 4CF 0.8691
464 AES 0.8688
465 PH2 0.8686
466 54X 0.8686
467 LVY 0.8686
468 D25 0.8684
469 CNI 0.8683
470 26C 0.8683
471 ESX 0.8682
472 3XH 0.8681
473 9CA 0.8677
474 428 0.8677
475 XIZ 0.8675
476 6ZX 0.8674
477 1Q2 0.8672
478 EWG 0.8671
479 GJP 0.8671
480 BIH 0.8670
481 MPV 0.8668
482 P80 0.8667
483 4RU 0.8665
484 5M2 0.8664
485 J9N 0.8663
486 GAE 0.8659
487 5VL 0.8659
488 FT2 0.8659
489 IIH 0.8658
490 17M 0.8658
491 6ZE 0.8657
492 HJ7 0.8657
493 135 0.8655
494 FER 0.8653
495 DBS 0.8651
496 22L 0.8650
497 2Q0 0.8650
498 91F 0.8648
499 1IT 0.8648
500 1V8 0.8646
501 TCA 0.8645
502 2L1 0.8641
503 J3Z 0.8641
504 2HC 0.8640
505 39Z 0.8640
506 22F 0.8637
507 3Y7 0.8635
508 27B 0.8634
509 15E 0.8632
510 TJM 0.8632
511 TT4 0.8632
512 V1T 0.8631
513 AMR 0.8630
514 3J8 0.8629
515 JG8 0.8628
516 549 0.8627
517 4MB 0.8625
518 5SD 0.8623
519 KP2 0.8618
520 5NN 0.8615
521 P1J 0.8613
522 BVA 0.8610
523 8MO 0.8605
524 SNO 0.8605
525 PH3 0.8604
526 XYP XYS 0.8602
527 08C 0.8597
528 X11 0.8597
529 WS6 0.8596
530 NAG 0.8594
531 JRO 0.8589
532 27F 0.8588
533 AWE 0.8588
534 H2W 0.8587
535 HHR 0.8586
536 5GT 0.8578
537 GO8 0.8578
538 ESP 0.8575
539 NCT 0.8575
540 TYL 0.8574
541 1L5 0.8569
542 4NS 0.8568
543 0JD 0.8560
544 MKN 0.8558
545 VGS 0.8556
546 W8L 0.8551
547 BZE 0.8550
548 OA4 0.8543
549 6WR 0.8540
550 BBY 0.8539
551 BU7 0.8534
552 BGN 0.8529
553 GJK 0.8527
554 CUE 0.8513
555 AHN 0.8505
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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