Receptor
PDB id Resolution Class Description Source Keywords
4RPN 2.27 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PCPR INDUCER BINDING DOMAIN COMPLEX WITH PENTACHLOROPHENOL SPHINGOBIUM CHLOROPHENOLICUM LYSR FAMILY TRANSCRIPTIONAL REGULATOR INDUCER BINDING DOMAITRANSCRIPTION
Ref.: STRUCTURES OF THE INDUCER-BINDING DOMAIN OF PENTACHLOROPHENOL-DEGRADING GENE REGULATOR PCPR FRO SPHINGOBIUM CHLOROPHENOLICUM. INT J MOL SCI V. 15 20736 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PCI D:401;
C:401;
D:402;
A:402;
B:401;
A:401;
B:402;
C:402;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Kd = 110 nM
266.337 C6 H Cl5 O c1(c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RPO 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PCPR INDUCER BINDING DOMAIN (COMPLEX WITH 2,4,6-TRICHLOROPHE SPHINGOBIUM CHLOROPHENOLICUM LYSR FAMILY TRANSCRIPTIONAL REGULATOR INDUCER BINDING DOMAITRANSCRIPTION
Ref.: STRUCTURES OF THE INDUCER-BINDING DOMAIN OF PENTACHLOROPHENOL-DEGRADING GENE REGULATOR PCPR FRO SPHINGOBIUM CHLOROPHENOLICUM. INT J MOL SCI V. 15 20736 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 4RPN Kd = 110 nM PCI C6 H Cl5 O c1(c(c(c(c....
2 4RPO Kd = 22.8 nM T6C C6 H3 Cl3 O c1c(cc(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4RPN Kd = 110 nM PCI C6 H Cl5 O c1(c(c(c(c....
2 4RPO Kd = 22.8 nM T6C C6 H3 Cl3 O c1c(cc(c(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 4RPN Kd = 110 nM PCI C6 H Cl5 O c1(c(c(c(c....
2 4RPO Kd = 22.8 nM T6C C6 H3 Cl3 O c1c(cc(c(c....
3 2Y7K Kd = 11.8 uM SAL C7 H6 O3 c1ccc(c(c1....
4 2Y7P Kd = 11.8 uM SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PCI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PCI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PCI; Similar ligands found: 590
No: Ligand Similarity coefficient
1 ISE 1.0000
2 DQN 0.9982
3 PBR 0.9958
4 F3B 0.9952
5 HFB 0.9947
6 BCF 0.9939
7 INS 0.9928
8 BBF 0.9907
9 IBF 0.9864
10 25W 0.9833
11 PFB 0.9827
12 G6D 0.9803
13 GLC 0.9710
14 XYP 0.9650
15 5CL 0.9647
16 EXO 0.9644
17 BGC 0.9644
18 XXR 0.9623
19 F5B 0.9613
20 LXC 0.9603
21 GCS 0.9590
22 3RK 0.9585
23 G3F 0.9575
24 8S0 0.9563
25 TEP 0.9518
26 JUG 0.9494
27 6F0 0.9492
28 GRE 0.9491
29 G1O 0.9476
30 3WA 0.9471
31 2ZV 0.9470
32 JBQ 0.9466
33 GAL 0.9446
34 CFF 0.9445
35 KJY 0.9435
36 TBS 0.9427
37 39A 0.9422
38 PHH 0.9419
39 6M1 0.9405
40 I1N 0.9402
41 UQ 0.9396
42 NTZ 0.9388
43 SHG 0.9380
44 G5V 0.9371
45 3MG 0.9371
46 K17 0.9370
47 FUL 0.9368
48 BSP 0.9360
49 9KT 0.9311
50 LGC 0.9305
51 XYS 0.9303
52 AEZ 0.9293
53 K6X 0.9292
54 RPQ 0.9290
55 BNT 0.9287
56 32X 0.9282
57 EQT 0.9279
58 12B 0.9279
59 1WG 0.9278
60 GIM 0.9277
61 PYQ 0.9253
62 2CQ 0.9250
63 LKA 0.9242
64 LI6 0.9238
65 T6C 0.9238
66 35C 0.9238
67 JFD 0.9236
68 HZQ 0.9231
69 37T 0.9221
70 TC7 0.9221
71 MT0 0.9217
72 RAM 0.9214
73 7MH 0.9211
74 HTP 0.9202
75 495 0.9197
76 TBP 0.9190
77 150 0.9188
78 ZVO 0.9188
79 3HA 0.9180
80 BDP 0.9173
81 NOJ 0.9172
82 F4Z 0.9168
83 JIF 0.9165
84 2H5 0.9163
85 5Q0 0.9160
86 45C 0.9156
87 5WX 0.9152
88 BTE 0.9147
89 K8X 0.9145
90 PXL 0.9143
91 1XN 0.9138
92 3F0 0.9138
93 JBK 0.9134
94 QX2 0.9134
95 HQY 0.9128
96 3M0 0.9127
97 5SG 0.9127
98 ES1 0.9127
99 1U6 0.9122
100 B53 0.9121
101 YSO 0.9118
102 1NP 0.9115
103 NQ 0.9115
104 DHQ 0.9113
105 MVL 0.9113
106 DBH 0.9111
107 VK3 0.9111
108 QWW 0.9110
109 PXM 0.9109
110 B57 0.9104
111 FE DB1 0.9099
112 680 0.9098
113 0MK 0.9097
114 SOE 0.9096
115 KYD 0.9095
116 24W 0.9094
117 1SQ 0.9092
118 RM4 0.9090
119 GYE 0.9090
120 HLZ 0.9086
121 NDM 0.9086
122 4YS 0.9086
123 7B3 0.9085
124 JPZ 0.9084
125 JBH 0.9084
126 ADK 0.9083
127 ARB 0.9082
128 RNS 0.9081
129 67N 0.9079
130 5IQ 0.9078
131 RXA 0.9076
132 GOG 0.9076
133 1LQ 0.9073
134 FBT 0.9073
135 1LM 0.9068
136 N5J 0.9067
137 AZA 0.9066
138 SWD 0.9065
139 KBG 0.9064
140 EVA 0.9061
141 M1A 0.9060
142 ADZ 0.9058
143 O72 0.9058
144 FDB 0.9053
145 AZ9 0.9053
146 HH8 0.9052
147 HJP 0.9052
148 GUN 0.9051
149 DPZ 0.9050
150 3IT 0.9050
151 3MA 0.9049
152 Q6T 0.9049
153 HQD 0.9044
154 7NI 0.9042
155 GOX 0.9041
156 GIO 0.9041
157 06B 0.9041
158 7VJ 0.9041
159 MFB 0.9037
160 5QX 0.9036
161 4XH 0.9035
162 12Q 0.9035
163 GCU 0.9034
164 FUC 0.9033
165 GCB 0.9031
166 18N 0.9031
167 23A 0.9031
168 AKH 0.9026
169 H33 0.9025
170 0CU 0.9024
171 141 0.9023
172 KJH 0.9020
173 7W1 0.9019
174 IGA 0.9016
175 XAN 0.9016
176 149 0.9015
177 B60 0.9014
178 SKA 0.9014
179 9DG 0.9012
180 FCB 0.9011
181 HPA 0.9009
182 SAL 0.9009
183 AHR 0.9007
184 42C 0.9004
185 WOO 0.9002
186 ADE 0.9002
187 HQT 0.9001
188 HHA 0.9000
189 4AA 0.8996
190 2ZQ 0.8996
191 A2F 0.8993
192 R8V 0.8990
193 TTL 0.8988
194 PYG 0.8986
195 0TR 0.8986
196 290 0.8985
197 7B4 0.8984
198 1WD 0.8984
199 7HP 0.8984
200 BE2 0.8982
201 6AP 0.8980
202 ALL 0.8979
203 NOY 0.8975
204 9MG 0.8975
205 6GU 0.8974
206 SWA 0.8974
207 1XM 0.8972
208 M1Q 0.8972
209 PA1 0.8970
210 82I 0.8969
211 7CZ 0.8969
212 9HX 0.8968
213 KIB 0.8967
214 DUB 0.8966
215 6MP 0.8966
216 YH7 0.8965
217 209 0.8965
218 UNC 0.8964
219 MZB 0.8964
220 ISN 0.8962
221 9DA 0.8962
222 SOR 0.8960
223 7WA 0.8959
224 CFP 0.8959
225 IFL 0.8958
226 BMA 0.8958
227 JBE 0.8957
228 MAQ 0.8957
229 JKE 0.8957
230 BP1 0.8953
231 948 0.8952
232 GLA 0.8950
233 FCA 0.8950
234 0N7 0.8949
235 MAN 0.8947
236 FOT 0.8946
237 5RG 0.8945
238 3U4 0.8944
239 PE0 0.8944
240 7ZE 0.8943
241 DX4 0.8942
242 KKN 0.8942
243 7WV 0.8938
244 AZG 0.8938
245 AJV 0.8937
246 ES4 0.8937
247 MT5 0.8937
248 HNQ 0.8936
249 CTS 0.8936
250 GMN 0.8935
251 MBD 0.8935
252 GLT 0.8934
253 UEG 0.8933
254 2MY 0.8933
255 IJZ 0.8931
256 94N 0.8930
257 YIO 0.8930
258 HH5 0.8928
259 APZ 0.8928
260 PM6 0.8928
261 7W4 0.8927
262 2D0 0.8926
263 TOF 0.8926
264 MEW 0.8926
265 3FA 0.8925
266 5WY 0.8923
267 C2U 0.8922
268 BOA 0.8922
269 ES6 0.8922
270 FUF 0.8921
271 5WV 0.8920
272 10L 0.8918
273 2CM 0.8916
274 SVN 0.8915
275 4SV 0.8915
276 2C9 0.8915
277 64K 0.8914
278 G2F 0.8914
279 KGK 0.8914
280 FLM 0.8914
281 ES7 0.8913
282 X05 0.8910
283 43M 0.8910
284 L7T 0.8908
285 Q24 0.8905
286 6MH 0.8903
287 M5K 0.8902
288 3CE 0.8899
289 K22 0.8899
290 BCP 0.8899
291 F05 0.8894
292 DMD 0.8893
293 AZ8 0.8892
294 INE 0.8892
295 0P6 0.8891
296 NID 0.8889
297 FFP 0.8886
298 ZWZ 0.8885
299 2FG 0.8884
300 6CS 0.8883
301 HXX 0.8880
302 3MC 0.8878
303 AQO 0.8877
304 Q88 0.8877
305 KIA 0.8876
306 M0Q 0.8875
307 8CM 0.8875
308 CLZ 0.8867
309 AJ2 0.8867
310 7HQ 0.8866
311 GXY 0.8865
312 NPY 0.8865
313 TTY 0.8864
314 3MH 0.8864
315 ARA 0.8863
316 TM4 0.8861
317 9EW 0.8860
318 ASO 0.8860
319 J9W 0.8855
320 F81 0.8854
321 GTQ 0.8853
322 M6N 0.8853
323 QOS 0.8852
324 CWS 0.8851
325 94B 0.8851
326 CWM 0.8849
327 M1H 0.8848
328 54G 0.8845
329 NTM 0.8845
330 PYD 0.8844
331 2MP 0.8843
332 M0W 0.8842
333 5M0 0.8842
334 ES0 0.8842
335 2AC 0.8842
336 BR8 0.8840
337 XBZ 0.8839
338 QUZ 0.8839
339 GOO 0.8838
340 4HC 0.8835
341 GTZ 0.8835
342 MSN 0.8834
343 MO8 0.8834
344 5JC 0.8833
345 JZ2 0.8833
346 7VS 0.8832
347 JXN 0.8832
348 TFU 0.8830
349 TLD 0.8830
350 DBJ 0.8830
351 34A 0.8827
352 3Z7 0.8825
353 DIU 0.8825
354 329 0.8825
355 A7W 0.8824
356 Y8I 0.8823
357 HT4 0.8820
358 KUF 0.8820
359 TH0 0.8820
360 FSW 0.8819
361 MCT 0.8817
362 KFH 0.8815
363 13X 0.8814
364 3DO 0.8814
365 6M9 0.8812
366 PRF 0.8812
367 DFB 0.8812
368 KT7 0.8811
369 P3K 0.8811
370 ICP 0.8810
371 4JO 0.8809
372 0RW 0.8809
373 4AN 0.8808
374 PQ0 0.8808
375 URF 0.8808
376 PHT 0.8806
377 4JJ 0.8805
378 6UA 0.8805
379 XYD 0.8803
380 A1U 0.8803
381 4ZE 0.8802
382 275 0.8801
383 MWM 0.8801
384 MBG 0.8800
385 MZG 0.8799
386 5MK 0.8799
387 RIP 0.8797
388 TDR 0.8797
389 KLW 0.8797
390 3ID 0.8796
391 TCZ 0.8794
392 TM7 0.8793
393 12M 0.8792
394 8XQ 0.8791
395 AX2 0.8790
396 SYA 0.8790
397 E7Z 0.8790
398 4CL 0.8790
399 QWN 0.8787
400 4ZC 0.8787
401 EA1 0.8785
402 0W8 0.8784
403 ERH 0.8783
404 1MC 0.8782
405 1GN 0.8782
406 D07 0.8781
407 K32 0.8781
408 MWJ 0.8779
409 HLR 0.8778
410 5ZE 0.8778
411 I3A 0.8777
412 5AN 0.8777
413 2YU 0.8776
414 2ZX 0.8774
415 3AY 0.8773
416 3DM 0.8770
417 5MH 0.8769
418 BR9 0.8767
419 FLV 0.8767
420 226 0.8767
421 6M4 0.8767
422 IV2 0.8765
423 1P7 0.8765
424 SX1 0.8763
425 GIV 0.8762
426 X6X 0.8762
427 M1E 0.8762
428 MRW 0.8760
429 27Y 0.8759
430 MFU 0.8759
431 LCN 0.8756
432 8H8 0.8755
433 4HO 0.8755
434 5CU 0.8754
435 DRL 0.8753
436 FYU 0.8752
437 MUA 0.8752
438 WDL 0.8752
439 86J 0.8751
440 HMH 0.8751
441 ASC 0.8751
442 PX7 0.8750
443 GDE 0.8750
444 X09 0.8750
445 EJZ 0.8749
446 5UC 0.8749
447 5NU 0.8749
448 G3E 0.8748
449 GCW 0.8748
450 IFM 0.8746
451 GLF 0.8744
452 LSA 0.8744
453 AMG 0.8737
454 DIN 0.8737
455 4Z4 0.8734
456 3Z8 0.8732
457 5B1 0.8730
458 9TZ 0.8730
459 YTB 0.8730
460 1DW 0.8728
461 WBU 0.8726
462 DIE 0.8725
463 BRV 0.8724
464 SE2 0.8723
465 BEA 0.8720
466 0FN 0.8719
467 2CK 0.8719
468 GT0 0.8718
469 QXW 0.8715
470 QBK 0.8710
471 HX3 0.8710
472 QSH 0.8709
473 4M0 0.8707
474 FA0 0.8704
475 4M4 0.8703
476 FGZ 0.8702
477 BHA 0.8701
478 2EC 0.8700
479 DHK 0.8699
480 XQ0 0.8698
481 DOB 0.8697
482 BZX 0.8697
483 V55 0.8695
484 MT8 0.8694
485 TH7 0.8692
486 X8D 0.8691
487 03V 0.8690
488 DFU 0.8687
489 ZB1 0.8687
490 IUR 0.8685
491 I3C 0.8684
492 NSP 0.8679
493 S76 0.8679
494 QPR 0.8677
495 KJ5 0.8677
496 UAN 0.8676
497 B62 0.8676
498 AZF 0.8675
499 ZZT 0.8672
500 260 0.8670
501 IDH 0.8668
502 GAF 0.8667
503 2A7 0.8661
504 2HQ 0.8660
505 D3M 0.8660
506 6BL 0.8660
507 COU 0.8660
508 LT2 0.8658
509 AFR 0.8658
510 GXL 0.8657
511 G4D 0.8656
512 D48 0.8655
513 XQG 0.8654
514 3PF 0.8653
515 4MU 0.8652
516 VNL 0.8652
517 HMU 0.8649
518 2AQ 0.8647
519 B55 0.8647
520 42A 0.8646
521 24B 0.8646
522 JB5 0.8643
523 URC 0.8641
524 MMA 0.8640
525 OCH 0.8640
526 FDK 0.8638
527 5MB 0.8637
528 4FS 0.8637
529 FH2 0.8636
530 J5I 0.8635
531 LZM 0.8635
532 MXX 0.8635
533 14O 0.8634
534 JAE 0.8633
535 XHP 0.8633
536 2AK 0.8632
537 VNJ 0.8631
538 3FH 0.8628
539 ES5 0.8626
540 ES9 0.8626
541 4XS 0.8624
542 JU2 0.8622
543 5NE 0.8622
544 8TX 0.8621
545 5RN 0.8619
546 F60 0.8619
547 44W 0.8615
548 OXZ 0.8614
549 DEN 0.8614
550 4PW 0.8613
551 4XV 0.8612
552 K5W 0.8612
553 IND 0.8612
554 JZ3 0.8611
555 5H1 0.8611
556 CGB 0.8606
557 5MI 0.8602
558 DMJ 0.8600
559 BTY 0.8600
560 0CT 0.8598
561 SFU 0.8598
562 CTL 0.8596
563 FBG 0.8594
564 11S 0.8593
565 7WR 0.8592
566 QAT 0.8592
567 BZI 0.8589
568 BZF 0.8588
569 H4N 0.8583
570 FK1 0.8583
571 8IG 0.8581
572 H42 0.8580
573 0FO 0.8577
574 GCV 0.8576
575 SRO 0.8574
576 GVH 0.8571
577 3XX 0.8570
578 7D2 0.8565
579 ZZ3 0.8565
580 G12 0.8564
581 DQU 0.8562
582 5RO 0.8562
583 MNM 0.8560
584 CN0 0.8550
585 0R1 0.8549
586 3C2 0.8542
587 IDM 0.8527
588 ICO 0.8519
589 P9P 0.8509
590 270 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RPO; Ligand: T6C; 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: 4rpo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RPO; Ligand: T6C; 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: 4rpo.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RPO; Ligand: T6C; 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: 4rpo.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RPO; Ligand: T6C; 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: 4rpo.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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