Receptor
PDB id Resolution Class Description Source Keywords
5KO8 2.15 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HALISCOMENOBACTER HYDROSSIS IODOTYROSIN DEIODINASE (IYD) BOUND TO FMN AND MONO-IODOTYROSINE (I-TYR) HALISCOMENOBACTER HYDROSSIS (STRAIN AT/ DSM 1100 / LMG 10767 / O) HALISCOMENOBACTER HYDROSSIS IODOTYROSINE DEIODINASE FLAVINMONONUCLEOTIDE OXIDOREDUCTASE
Ref.: ACTIVE SITE BINDING IS NOT SUFFICIENT FOR REDUCTIVE DEIODINATION BY IODOTYROSINE DEIODINASE. BIOCHEMISTRY V. 56 1130 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
IYR A:302;
B:302;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 1.571;
Atoms found MORE than expected: % Diff = 1.571;
Kd = 8.2 uM
307.085 C9 H10 I N O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KO8 2.15 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HALISCOMENOBACTER HYDROSSIS IODOTYROSIN DEIODINASE (IYD) BOUND TO FMN AND MONO-IODOTYROSINE (I-TYR) HALISCOMENOBACTER HYDROSSIS (STRAIN AT/ DSM 1100 / LMG 10767 / O) HALISCOMENOBACTER HYDROSSIS IODOTYROSINE DEIODINASE FLAVINMONONUCLEOTIDE OXIDOREDUCTASE
Ref.: ACTIVE SITE BINDING IS NOT SUFFICIENT FOR REDUCTIVE DEIODINATION BY IODOTYROSINE DEIODINASE. BIOCHEMISTRY V. 56 1130 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 5KRD Kd = 67 uM 6X8 C6 H5 I O c1ccc(c(c1....
2 5KO7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5KO8 Kd = 8.2 uM IYR C9 H10 I N O3 c1cc(c(cc1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 5KRD Kd = 67 uM 6X8 C6 H5 I O c1ccc(c(c1....
2 5KO7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5KO8 Kd = 8.2 uM IYR C9 H10 I N O3 c1cc(c(cc1....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3GFD - IYR C9 H10 I N O3 c1cc(c(cc1....
2 3TNZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GB5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4TTB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5YAK Kd = 1.5 uM YOF C9 H10 F N O3 c1cc(c(cc1....
6 5KRD Kd = 67 uM 6X8 C6 H5 I O c1ccc(c(c1....
7 5KO7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 5KO8 Kd = 8.2 uM IYR C9 H10 I N O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: IYR; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 IYR 1 1
2 T33 0.631579 0.891892
3 DAH 0.622222 0.805556
4 YOF 0.583333 0.941176
5 T3 0.561404 0.891892
6 YBY 0.508475 0.695652
7 AZY 0.5 0.644444
8 33S 0.5 0.818182
9 PHI 0.489362 0.818182
10 TYR 0.468085 0.818182
11 DTY 0.468085 0.818182
12 NAL 0.462963 0.638889
13 T44 0.448276 0.891892
14 0A1 0.44 0.75
15 4BF 0.428571 0.764706
16 PFF 0.428571 0.764706
17 PHE 0.416667 0.666667
18 DPN 0.416667 0.666667
19 2LT 0.411765 0.914286
20 4AF 0.411765 0.685714
21 E42 0.40678 0.75
22 4CF 0.403846 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Ligand no: 2; Ligand: IYR; Similar ligands found: 566
No: Ligand Similarity coefficient
1 MMS 0.9680
2 IWD 0.9669
3 BWD 0.9665
4 CWD 0.9665
5 ENO 0.9606
6 TYC 0.9568
7 DHC 0.9567
8 FWD 0.9549
9 2UB 0.9545
10 CXH 0.9500
11 ISA 0.9483
12 QH3 0.9430
13 HC4 0.9429
14 TRP 0.9423
15 HWD 0.9415
16 F52 0.9405
17 NFA 0.9403
18 PPT 0.9398
19 TYE 0.9394
20 FER 0.9390
21 9B3 0.9382
22 HFA 0.9373
23 EN1 0.9370
24 PPY 0.9367
25 AHC 0.9360
26 S0W 0.9354
27 P80 0.9323
28 ITW 0.9314
29 ALE 0.9314
30 EQW 0.9312
31 SOJ 0.9310
32 LTN 0.9308
33 CTE 0.9301
34 JGB 0.9295
35 B41 0.9264
36 QBM 0.9256
37 GNW 0.9255
38 3IL 0.9255
39 AMR 0.9247
40 8U3 0.9245
41 3C4 0.9243
42 4Z9 0.9239
43 CIY 0.9236
44 ZIQ 0.9219
45 E0O 0.9211
46 BRH 0.9209
47 4LV 0.9209
48 MPP 0.9209
49 THM 0.9208
50 2UD 0.9202
51 DHY 0.9196
52 RQD 0.9193
53 PH3 0.9193
54 R9J 0.9191
55 N7I 0.9187
56 NIY 0.9184
57 HPP 0.9184
58 3QO 0.9181
59 GJK 0.9178
60 HXY 0.9171
61 HNK 0.9169
62 HJH 0.9163
63 LNR 0.9163
64 4OG 0.9159
65 S3C 0.9158
66 LSQ 0.9158
67 IOP 0.9153
68 C82 0.9146
69 56D 0.9141
70 D8Q 0.9140
71 4BX 0.9139
72 M74 0.9138
73 YIE 0.9137
74 4FP 0.9136
75 P81 0.9136
76 DTR 0.9132
77 FTV 0.9132
78 HCI 0.9127
79 TR7 0.9125
80 0A9 0.9123
81 TOH 0.9121
82 TZM 0.9120
83 N2Y 0.9113
84 EXR 0.9112
85 AOT 0.9109
86 IC9 0.9107
87 EYJ 0.9106
88 H4E 0.9102
89 CFA 0.9099
90 5B2 0.9095
91 4ZD 0.9094
92 BNL 0.9094
93 F90 0.9093
94 4LW 0.9090
95 MCY 0.9089
96 TCA 0.9087
97 HF2 0.9082
98 C0W 0.9082
99 PLR 0.9082
100 NWD 0.9081
101 OA1 0.9081
102 ARG 0.9079
103 LVD 0.9077
104 Y4L 0.9075
105 9BF 0.9074
106 KF5 0.9072
107 5BT 0.9067
108 PF1 0.9059
109 J4K 0.9055
110 SBK 0.9050
111 92G 0.9046
112 BP7 0.9045
113 YIH 0.9044
114 P58 0.9043
115 DTE 0.9043
116 QME 0.9042
117 CH8 0.9042
118 LJ3 0.9035
119 7VY 0.9035
120 YIP 0.9032
121 CXP 0.9031
122 BPW 0.9028
123 CMU 0.9028
124 TU0 0.9027
125 363 0.9025
126 FF2 0.9024
127 DCZ 0.9024
128 BY5 0.9024
129 M6H 0.9024
130 PLP 0.9019
131 FHC 0.9018
132 CPZ 0.9018
133 6ZX 0.9017
134 XCG 0.9017
135 PBA 0.9015
136 RVE 0.9013
137 14W 0.9009
138 78U 0.9007
139 3CR 0.9006
140 BZQ 0.9006
141 B40 0.9004
142 3VW 0.9002
143 YTX 0.9001
144 S2P 0.8999
145 LO1 0.8998
146 X48 0.8994
147 C53 0.8994
148 4HP 0.8991
149 GT4 0.8990
150 K7M 0.8990
151 ERZ 0.8989
152 5OO 0.8987
153 MSR 0.8984
154 PBN 0.8983
155 LLT 0.8981
156 EXL 0.8980
157 FK8 0.8980
158 263 0.8977
159 2DL 0.8976
160 PO6 0.8976
161 4FE 0.8975
162 5O5 0.8975
163 HHH 0.8972
164 XDE 0.8971
165 TIH 0.8971
166 96Z 0.8970
167 C9M 0.8968
168 GB5 0.8968
169 HNL 0.8967
170 MJ5 0.8966
171 LTT 0.8966
172 KYN 0.8966
173 0XR 0.8965
174 50C 0.8965
175 IAR 0.8963
176 IOS 0.8962
177 26P 0.8958
178 TMG 0.8957
179 GB4 0.8956
180 JOV 0.8955
181 61M 0.8955
182 A29 0.8955
183 AAN 0.8954
184 HIS 0.8954
185 SHI 0.8954
186 2HC 0.8948
187 I2E 0.8946
188 GWM 0.8945
189 FPL 0.8943
190 6NZ 0.8943
191 IPO 0.8942
192 7UZ 0.8942
193 HIC 0.8940
194 XRX 0.8940
195 6J5 0.8936
196 BG6 0.8934
197 DUR 0.8930
198 RLG 0.8930
199 KWB 0.8930
200 YPN 0.8925
201 4XF 0.8922
202 B3U 0.8921
203 YF3 0.8920
204 R2P 0.8920
205 ABF 0.8919
206 LZ5 0.8918
207 AEG 0.8918
208 7N8 0.8916
209 XRS 0.8915
210 1PS 0.8914
211 1Z6 0.8913
212 MIL 0.8912
213 QUS 0.8909
214 54F 0.8908
215 GO2 0.8908
216 HNM 0.8907
217 80G 0.8907
218 42J 0.8906
219 TB8 0.8902
220 MP5 0.8901
221 QIV 0.8898
222 W29 0.8898
223 5WN 0.8897
224 S7D 0.8897
225 36M 0.8896
226 TYL 0.8894
227 K80 0.8892
228 3HP 0.8892
229 XQI 0.8890
230 UN1 0.8890
231 A5E 0.8889
232 5WZ 0.8888
233 6C9 0.8888
234 JZA 0.8887
235 XDK 0.8887
236 HL4 0.8886
237 PMF 0.8885
238 7MK 0.8885
239 TSR 0.8882
240 LDP 0.8881
241 5SP 0.8879
242 E3X 0.8877
243 36E 0.8877
244 4NS 0.8876
245 3QM 0.8876
246 C0H 0.8875
247 8NB 0.8875
248 G6P 0.8874
249 FZM 0.8874
250 3VS 0.8871
251 NFM 0.8870
252 6Q3 0.8869
253 DDU 0.8869
254 CLU 0.8869
255 Y3L 0.8867
256 MES 0.8867
257 GLR 0.8867
258 C4E 0.8866
259 BQ2 0.8866
260 J0Z 0.8865
261 AMQ 0.8865
262 LDC 0.8865
263 E9S 0.8865
264 RP3 0.8863
265 5AD 0.8863
266 F4K 0.8863
267 S0D 0.8862
268 BL0 0.8861
269 3D3 0.8861
270 ZZA 0.8860
271 L22 0.8860
272 APG 0.8860
273 API 0.8859
274 CGW 0.8859
275 HX4 0.8859
276 4WF 0.8858
277 4GP 0.8853
278 535 0.8852
279 GZ2 0.8847
280 XI7 0.8847
281 TLM 0.8847
282 4SX 0.8847
283 GVY 0.8847
284 PVQ 0.8844
285 4VY 0.8844
286 F06 0.8841
287 4PN 0.8841
288 THU 0.8839
289 EGR 0.8838
290 5E5 0.8837
291 GO8 0.8837
292 H7Y 0.8836
293 L06 0.8833
294 F1X 0.8832
295 N9J 0.8832
296 657 0.8830
297 S0F 0.8830
298 CBE 0.8830
299 IAC 0.8829
300 FT6 0.8828
301 2B4 0.8827
302 CPW 0.8826
303 EYV 0.8826
304 HLP 0.8825
305 HNH 0.8825
306 6HO 0.8825
307 4MB 0.8824
308 1L5 0.8824
309 SYE 0.8824
310 1ZC 0.8824
311 DEW 0.8823
312 2FX 0.8821
313 DAR 0.8818
314 ZYC 0.8818
315 9VQ 0.8818
316 6C5 0.8817
317 7ZL 0.8813
318 XIZ 0.8813
319 M02 0.8812
320 ZRK 0.8811
321 R9G 0.8811
322 3H2 0.8810
323 11X 0.8809
324 EOL 0.8808
325 ETV 0.8808
326 LGT 0.8808
327 1VK 0.8807
328 H35 0.8806
329 P7Y 0.8806
330 9PL 0.8803
331 MUK 0.8803
332 DE3 0.8801
333 ZON 0.8800
334 9UL 0.8800
335 EQA 0.8799
336 0OP 0.8798
337 ALN 0.8796
338 PVK 0.8796
339 R20 0.8795
340 2MR 0.8794
341 LL2 0.8794
342 SAF 0.8793
343 8VR 0.8790
344 FMQ 0.8790
345 5TO 0.8788
346 3TC 0.8787
347 5RP 0.8786
348 BGP 0.8783
349 HWH 0.8782
350 EAT 0.8782
351 0OO 0.8782
352 BSA 0.8782
353 6FZ 0.8782
354 HAR 0.8781
355 BZE 0.8779
356 CC5 0.8779
357 NPA 0.8779
358 N4B 0.8779
359 BVS 0.8777
360 N91 0.8776
361 EYY 0.8775
362 0SY 0.8775
363 1BN 0.8774
364 HX8 0.8774
365 M5H 0.8773
366 APS 0.8773
367 88R 0.8772
368 3EB 0.8772
369 5O6 0.8770
370 8XL 0.8769
371 H7S 0.8767
372 SQV 0.8766
373 7R4 0.8764
374 DIR 0.8764
375 H4B 0.8763
376 Z70 0.8762
377 3VX 0.8762
378 9JT 0.8761
379 F5C 0.8759
380 XK0 0.8758
381 GGB 0.8754
382 X0V 0.8754
383 PQT 0.8753
384 BNF 0.8751
385 F16 0.8751
386 9FH 0.8749
387 4TB 0.8748
388 4GU 0.8747
389 HSX 0.8747
390 SMN 0.8747
391 AC2 0.8746
392 HHI 0.8745
393 GLP 0.8742
394 M72 0.8741
395 B85 0.8741
396 HQJ 0.8741
397 MXD 0.8740
398 4R1 0.8740
399 OOG 0.8739
400 9W5 0.8739
401 S24 0.8738
402 6HP 0.8738
403 LJ4 0.8738
404 FCW 0.8738
405 D1Y 0.8737
406 TZP 0.8737
407 RP5 0.8737
408 LL1 0.8736
409 848 0.8735
410 JAH 0.8734
411 M5E 0.8731
412 HPT 0.8730
413 LR2 0.8730
414 A5P 0.8730
415 PTU 0.8729
416 DEZ 0.8727
417 SWX 0.8726
418 Q06 0.8726
419 X6P 0.8724
420 KDG 0.8724
421 AEH 0.8724
422 7Q1 0.8722
423 SEP 0.8721
424 QMP 0.8720
425 OHJ 0.8719
426 TH4 0.8718
427 G14 0.8718
428 CK2 0.8717
429 57O 0.8716
430 UA5 0.8714
431 3IP 0.8711
432 QMR 0.8708
433 PUE 0.8707
434 1BW 0.8704
435 JGY 0.8704
436 PAC 0.8702
437 CR1 0.8701
438 PNP 0.8701
439 Q9Z 0.8701
440 2JX 0.8701
441 EKZ 0.8701
442 DHI 0.8699
443 S7A 0.8698
444 E4P 0.8698
445 ZHA 0.8696
446 KTJ 0.8695
447 CCV 0.8694
448 PMP 0.8694
449 BTM 0.8692
450 0NX 0.8691
451 FHV 0.8691
452 9GP 0.8691
453 Q04 0.8690
454 J9Y 0.8690
455 28A 0.8687
456 88L 0.8686
457 ARP 0.8686
458 AVX 0.8686
459 5DS 0.8685
460 GRF 0.8684
461 CS2 0.8683
462 B4O 0.8681
463 TA6 0.8681
464 AOY 0.8680
465 1YO 0.8679
466 SB7 0.8678
467 MQB 0.8678
468 173 0.8677
469 1FD 0.8676
470 4FH 0.8676
471 6C8 0.8675
472 LLH 0.8675
473 833 0.8674
474 51Y 0.8673
475 JPQ 0.8671
476 DYT 0.8671
477 3IB 0.8671
478 NTF 0.8670
479 HGA 0.8670
480 AVA 0.8669
481 4NP 0.8669
482 TCC 0.8669
483 NK5 0.8669
484 OTR 0.8668
485 DXG 0.8667
486 GCO 0.8667
487 HHV 0.8667
488 M6P 0.8667
489 2QC 0.8663
490 L5V 0.8662
491 NVU 0.8662
492 5MD 0.8661
493 DNB 0.8660
494 KPV 0.8659
495 XEN 0.8657
496 PIQ 0.8656
497 HPS 0.8654
498 VM1 0.8654
499 7MX 0.8653
500 7QS 0.8652
501 YZM 0.8651
502 5F8 0.8651
503 DX5 0.8650
504 PLP PMP 0.8647
505 3YP 0.8647
506 EXG 0.8646
507 M6D 0.8645
508 ASE 0.8644
509 54E 0.8644
510 LJ1 0.8643
511 79W 0.8643
512 DBS 0.8641
513 3Y7 0.8640
514 0FR 0.8640
515 1QP 0.8637
516 KLS 0.8636
517 MTL 0.8634
518 3LJ 0.8631
519 4FF 0.8631
520 RCM 0.8629
521 TRF 0.8628
522 EUH 0.8627
523 X1P 0.8626
524 7O4 0.8621
525 JBZ 0.8621
526 AKG 0.8621
527 5VU 0.8617
528 TL6 0.8617
529 OUB 0.8615
530 1KN 0.8615
531 TLG 0.8615
532 PXP 0.8615
533 VJJ 0.8612
534 MD6 0.8611
535 30G 0.8610
536 NCV 0.8610
537 9F8 0.8608
538 2D2 0.8607
539 0DF 0.8607
540 8D6 0.8604
541 AHN 0.8601
542 FCD 0.8601
543 F6P 0.8600
544 D6G 0.8596
545 OJD 0.8594
546 TOM 0.8594
547 R5P 0.8585
548 5H6 0.8582
549 ZIP 0.8581
550 ZZU 0.8581
551 CTD 0.8580
552 5FL 0.8575
553 SLY 0.8574
554 5AE 0.8573
555 G30 0.8571
556 6J9 0.8567
557 RBJ 0.8565
558 RNK 0.8560
559 1X4 0.8558
560 QY9 0.8554
561 ANU 0.8546
562 BBY 0.8538
563 7D7 0.8526
564 XYH 0.8521
565 NQH 0.8510
566 HDH 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KO8; Ligand: IYR; 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: 5ko8.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KO8; Ligand: IYR; 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: 5ko8.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KO8; Ligand: FMN; 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: 5ko8.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5KO8; Ligand: FMN; 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: 5ko8.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5KO8; Ligand: IYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5ko8.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5KO8; Ligand: IYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5ko8.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5KO8; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5ko8.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5KO8; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5ko8.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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