Receptor
PDB id Resolution Class Description Source Keywords
1I53 1.8 Å NON-ENZYME: TRANSPORT RE(I)-TRICARBONYL DIIMINE (Q107H)) AZURIN PSEUDOMONAS AERUGINOSA AZURIN RHENIUM ELECTRON TRANSFER TYROSYL AND TRYPTOPHAN RELECTRON TRANSPORT
Ref.: PROPERTIES OF PHOTOGENERATED TRYPTOPHAN AND TYROSYL IN STRUCTURALLY CHARACTERIZED PROTEINS CONTAINING R TRICARBONYL DIIMINES. J.AM.CHEM.SOC. V. 123 3181 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:901;
B:902;
Part of Protein;
Part of Protein;
none;
none;
submit data
63.546 Cu [Cu+2...
DPT A:904;
B:906;
Valid;
Valid;
none;
none;
submit data
208.258 C14 H12 N2 Cc1cc...
RTC A:903;
B:905;
Invalid;
Invalid;
none;
none;
submit data
270.237 C3 O3 Re C(#O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I7O 1.5 Å NON-ENZYME: TRANSPORT STRUCTURE OF RE(4,7-DIMETHYL-PHEN)(THR124HIS)(LYS122TRP)(HIS AZCU(II), A RHENIUM MODIFIED AZURIN MUTANT PSEUDOMONAS AERUGINOSA AZURIN RHENIUM ELECRON TRANSFER TRYPTOPHAN ELECTRON TRAN
Ref.: TRYPTOPHAN-ACCELERATED ELECTRON FLOW THROUGH PROTEI SCIENCE V. 320 1760 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 2I7O - REQ C17 H12 N2 O3 Re CC1=C2C=CC....
2 1I53 - DPT C14 H12 N2 Cc1ccnc2c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 2I7O - REQ C17 H12 N2 O3 Re CC1=C2C=CC....
2 1I53 - DPT C14 H12 N2 Cc1ccnc2c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 2I7O - REQ C17 H12 N2 O3 Re CC1=C2C=CC....
2 1I53 - DPT C14 H12 N2 Cc1ccnc2c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DPT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DPT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DPT; Similar ligands found: 516
No: Ligand Similarity coefficient
1 GNM 0.9706
2 AA 0.9619
3 ANF 0.9591
4 3J8 0.9590
5 1HN 0.9582
6 JG8 0.9562
7 PEY 0.9558
8 THA 0.9552
9 6QF 0.9544
10 GJP 0.9542
11 BPY 0.9532
12 TIY 0.9531
13 4RU 0.9523
14 ANC 0.9498
15 30G 0.9498
16 AN3 0.9482
17 FQX 0.9470
18 ZYR 0.9461
19 9FL 0.9419
20 344 0.9415
21 1IT 0.9409
22 2FQ 0.9400
23 DNA 0.9396
24 5VL 0.9395
25 9CA 0.9395
26 HRM 0.9388
27 DRG 0.9387
28 CH9 0.9376
29 0XT 0.9372
30 537 0.9371
31 BIK 0.9335
32 H5B 0.9331
33 LDR 0.9329
34 68A 0.9319
35 CNI 0.9316
36 6FB 0.9314
37 9AP 0.9310
38 JTA 0.9307
39 X11 0.9305
40 E1K 0.9305
41 BZJ 0.9301
42 AJY 0.9299
43 N0Z 0.9283
44 JYB 0.9283
45 2K8 0.9282
46 PJW 0.9279
47 8HC 0.9271
48 0JD 0.9271
49 27B 0.9268
50 GNV 0.9268
51 8MO 0.9267
52 0FK 0.9249
53 15N 0.9246
54 AJV 0.9238
55 EMO 0.9233
56 3R4 0.9221
57 E1T 0.9217
58 ZSP 0.9216
59 8XL 0.9215
60 15E 0.9214
61 3QV 0.9211
62 K97 0.9205
63 0N7 0.9197
64 9UL 0.9194
65 TOF 0.9189
66 1VK 0.9187
67 5RO 0.9181
68 GNY 0.9179
69 HQD 0.9177
70 S60 0.9172
71 HHS 0.9170
72 XM5 0.9169
73 BGU 0.9166
74 F2W 0.9165
75 5TY 0.9164
76 DNQ 0.9163
77 PRL 0.9152
78 KYA 0.9151
79 HBO 0.9147
80 1KP 0.9146
81 V1T 0.9140
82 12T 0.9139
83 H4B 0.9137
84 X8D 0.9136
85 39O 0.9136
86 L22 0.9131
87 3PF 0.9126
88 ROI 0.9121
89 AZ9 0.9120
90 JP2 0.9120
91 CK2 0.9115
92 4KL 0.9114
93 6BL 0.9113
94 AY4 0.9113
95 FDR 0.9110
96 X0U 0.9107
97 G12 0.9099
98 LFN 0.9099
99 6ZW 0.9095
100 HA5 0.9095
101 BZE 0.9093
102 LUM 0.9090
103 EN1 0.9090
104 TXQ 0.9083
105 5QY 0.9082
106 D48 0.9081
107 9TF 0.9078
108 DX3 0.9076
109 JRO 0.9073
110 JWS 0.9062
111 SLS 0.9062
112 JY4 0.9061
113 2JK 0.9060
114 6NT 0.9059
115 MNY 0.9057
116 DK1 0.9057
117 4V2 0.9054
118 K44 0.9050
119 1DR 0.9050
120 KW8 0.9045
121 BPU 0.9044
122 CLZ 0.9041
123 28N 0.9039
124 N2M 0.9035
125 J5I 0.9034
126 BEA 0.9034
127 8NX 0.9031
128 54X 0.9030
129 3Y7 0.9030
130 0HO 0.9030
131 1A7 0.9027
132 M5H 0.9026
133 GF4 0.9025
134 C2Y 0.9021
135 92P 0.9020
136 SE2 0.9017
137 9ZE 0.9016
138 0BP 0.9015
139 G3E 0.9014
140 WS7 0.9014
141 M3E 0.9013
142 II4 0.9013
143 LI6 0.9011
144 1F1 0.9007
145 5VJ 0.9003
146 3NY 0.9002
147 WSD 0.9000
148 0F9 0.8998
149 0HN 0.8997
150 KMY 0.8997
151 WS6 0.8991
152 2HU 0.8990
153 BA5 0.8988
154 9KT 0.8985
155 Z5P 0.8984
156 3A9 0.8983
157 H70 0.8980
158 DNF 0.8977
159 X48 0.8975
160 37T 0.8975
161 LL1 0.8975
162 ESI 0.8974
163 2ZM 0.8973
164 TT4 0.8972
165 KTW 0.8971
166 JAW 0.8968
167 3D1 0.8966
168 ABI 0.8961
169 NRA 0.8960
170 NAG 0.8955
171 WUB 0.8955
172 B56 0.8950
173 ITE 0.8946
174 LZ2 0.8946
175 6NI 0.8945
176 BIO 0.8944
177 5NI 0.8943
178 CFF 0.8943
179 5NS 0.8942
180 TWO 0.8940
181 PH2 0.8937
182 ESX 0.8936
183 2KA 0.8934
184 JB8 0.8934
185 JDN 0.8933
186 FLV 0.8932
187 6ME 0.8928
188 GHM 0.8928
189 M4E 0.8928
190 9FE 0.8927
191 7B3 0.8926
192 BNL 0.8926
193 8WO 0.8924
194 582 0.8922
195 4BL 0.8922
196 SG2 0.8922
197 JU2 0.8920
198 BZ2 0.8919
199 SKF 0.8919
200 3VX 0.8918
201 GO2 0.8918
202 MNX 0.8915
203 N91 0.8911
204 4AN 0.8908
205 2LY 0.8906
206 XHP 0.8906
207 ICO 0.8905
208 5AD 0.8900
209 226 0.8894
210 HHR 0.8893
211 M2K 0.8890
212 0FR 0.8890
213 4BY 0.8889
214 EA1 0.8888
215 209 0.8884
216 6X9 0.8883
217 FF2 0.8881
218 QX4 0.8881
219 B62 0.8878
220 6KT 0.8878
221 2J1 0.8872
222 0FO 0.8872
223 2O6 0.8869
224 BQ2 0.8869
225 DBF 0.8865
226 5WY 0.8864
227 4AA 0.8864
228 44W 0.8863
229 ESP 0.8863
230 DQU 0.8863
231 CCV 0.8863
232 428 0.8863
233 DNC 0.8862
234 MUR 0.8861
235 CKA 0.8861
236 0W1 0.8856
237 HQJ 0.8853
238 TTL 0.8853
239 9R5 0.8853
240 ICB 0.8851
241 363 0.8850
242 4I8 0.8849
243 4MU 0.8848
244 BP7 0.8847
245 1YL 0.8844
246 IWT 0.8844
247 I6G 0.8844
248 12Q 0.8841
249 4JQ 0.8841
250 5V7 0.8840
251 VXX 0.8840
252 3ZB 0.8838
253 N8Y 0.8838
254 TCR 0.8837
255 NID 0.8836
256 8ZE 0.8835
257 2WU 0.8834
258 MQN 0.8833
259 E7S 0.8832
260 5RN 0.8831
261 GNJ 0.8831
262 7W1 0.8831
263 KJU 0.8831
264 AP4 0.8830
265 UFO 0.8828
266 MXD 0.8825
267 5NE 0.8825
268 KJH 0.8825
269 EXD 0.8823
270 PYQ 0.8823
271 IQZ 0.8823
272 B21 0.8821
273 OTW 0.8820
274 5GT 0.8819
275 64C 0.8818
276 27M 0.8817
277 A29 0.8816
278 PHH 0.8816
279 ZME 0.8816
280 CZ0 0.8814
281 HBI 0.8814
282 ONR 0.8814
283 F31 0.8805
284 44V 0.8804
285 UNJ 0.8804
286 VK3 0.8802
287 4NB 0.8801
288 NQ 0.8801
289 8G6 0.8801
290 SYV 0.8800
291 RXA 0.8798
292 R20 0.8797
293 5QX 0.8796
294 MVN 0.8796
295 INE 0.8794
296 FHC 0.8794
297 4TU 0.8793
298 HNA 0.8793
299 2HC 0.8793
300 MPV 0.8790
301 0TU 0.8790
302 MD6 0.8790
303 LT2 0.8789
304 PXL 0.8789
305 KYN 0.8784
306 TMG 0.8784
307 SKA 0.8780
308 S98 0.8779
309 CB1 0.8777
310 LQ2 0.8776
311 BHQ 0.8776
312 HQT 0.8776
313 XCG 0.8776
314 APS 0.8776
315 78Y 0.8775
316 549 0.8774
317 1ZC 0.8772
318 IA2 0.8771
319 7ZE 0.8770
320 1QP 0.8768
321 0FN 0.8768
322 ZHA 0.8762
323 5GU 0.8761
324 L5V 0.8759
325 PMA 0.8758
326 4Z4 0.8757
327 86J 0.8757
328 2GQ 0.8756
329 6E8 0.8755
330 MUA 0.8753
331 A5H 0.8750
332 97T 0.8750
333 J9Q 0.8750
334 PQ0 0.8749
335 BDP 0.8749
336 DX1 0.8748
337 VNL 0.8747
338 MS9 0.8746
339 ARP 0.8741
340 6RQ 0.8739
341 MAJ 0.8735
342 C9E 0.8735
343 4ME 0.8732
344 THM 0.8726
345 Q77 0.8726
346 DIN 0.8725
347 PMP 0.8724
348 KUF 0.8722
349 8XQ 0.8721
350 JLZ 0.8721
351 ACE TRP 0.8720
352 7ME 0.8717
353 4YO 0.8717
354 IOS 0.8717
355 5GV 0.8715
356 K68 0.8712
357 PPY 0.8712
358 N3W 0.8711
359 D3G 0.8711
360 M1Z 0.8710
361 IAC 0.8708
362 MSR 0.8708
363 S0E 0.8707
364 6TZ 0.8706
365 N2I 0.8705
366 8W9 0.8705
367 PRF 0.8705
368 UKV 0.8705
369 795 0.8704
370 2HQ 0.8696
371 XDE 0.8695
372 GZL 0.8695
373 2J2 0.8694
374 NDG 0.8693
375 LNR 0.8691
376 JXN 0.8691
377 774 0.8690
378 TTY 0.8689
379 IL5 0.8689
380 ADN 0.8685
381 K6X 0.8685
382 HX4 0.8685
383 QMR 0.8684
384 XFE 0.8683
385 ZRK 0.8682
386 APZ 0.8680
387 ENO 0.8680
388 64E 0.8679
389 H33 0.8679
390 0SY 0.8676
391 9KZ 0.8676
392 F4E 0.8674
393 K25 0.8674
394 JGB 0.8674
395 Y3L 0.8673
396 EVF 0.8673
397 R6T 0.8673
398 7I2 0.8673
399 6FZ 0.8672
400 Q71 0.8672
401 Z21 0.8668
402 OCZ 0.8668
403 K7H 0.8665
404 4NC 0.8665
405 CWS 0.8664
406 DHB 0.8664
407 19E 0.8664
408 QPR 0.8663
409 0LO 0.8663
410 HKD 0.8663
411 PDC 0.8662
412 INO 0.8662
413 GZ2 0.8662
414 JR2 0.8661
415 9CE 0.8661
416 VUP 0.8661
417 PD2 0.8661
418 0P6 0.8660
419 8CM 0.8659
420 NCT 0.8658
421 FHB 0.8657
422 2AK 0.8657
423 HNT 0.8656
424 BSP 0.8655
425 1Z6 0.8653
426 36E 0.8650
427 MOK 0.8649
428 A7W 0.8649
429 5XL 0.8648
430 AJ2 0.8646
431 2D3 0.8646
432 M6Z 0.8644
433 2D2 0.8642
434 4A3 0.8642
435 KGK 0.8642
436 SYA 0.8641
437 4NO 0.8641
438 AQO 0.8640
439 CHB 0.8636
440 QMS 0.8636
441 PE0 0.8632
442 3HM 0.8630
443 JF1 0.8630
444 7VP 0.8630
445 NDH 0.8630
446 P9P 0.8626
447 NNO 0.8625
448 OQC 0.8625
449 KJ5 0.8625
450 X0W 0.8624
451 IPD 0.8624
452 93K 0.8623
453 49O 0.8622
454 MRW 0.8620
455 M78 0.8620
456 TGX 0.8620
457 8NB 0.8619
458 MNS 0.8618
459 DXK 0.8617
460 8SK 0.8616
461 AH9 0.8616
462 4WL 0.8615
463 2HO 0.8615
464 6VD 0.8613
465 DDU 0.8611
466 4G2 0.8610
467 DBQ 0.8610
468 JF2 0.8610
469 39Z 0.8610
470 M5K 0.8609
471 OA3 0.8606
472 Q24 0.8605
473 TR4 0.8605
474 MAQ 0.8604
475 7MX 0.8603
476 MYJ 0.8601
477 L7T 0.8601
478 B60 0.8598
479 CX6 0.8595
480 QIV 0.8595
481 KDV 0.8593
482 AZ8 0.8593
483 RHN 0.8592
484 HRD 0.8590
485 MEW 0.8589
486 SNU 0.8589
487 A5E 0.8587
488 IV2 0.8585
489 9TW 0.8581
490 TRP 0.8580
491 A1Y 0.8580
492 3AE 0.8580
493 KWH 0.8579
494 4HC 0.8577
495 OCH 0.8574
496 KKN 0.8574
497 4HB 0.8572
498 M6N 0.8572
499 0NX 0.8572
500 GDE 0.8571
501 3DT 0.8568
502 P9E 0.8567
503 COU 0.8567
504 NLA 0.8567
505 DPZ 0.8566
506 K32 0.8564
507 KJY 0.8562
508 LR5 0.8561
509 QSB 0.8556
510 ZYQ 0.8550
511 173 0.8545
512 AMR 0.8535
513 8DA 0.8534
514 XQK 0.8534
515 4ZA 0.8514
516 HMD 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I7O; Ligand: REQ; 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: 2i7o.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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