Receptor
PDB id Resolution Class Description Source Keywords
3BXD 2 Å EC: 1.13.99.1 CRYSTAL STRUCTURE OF MOUSE MYO-INOSITOL OXYGENASE (RE-REFINE MUS MUSCULUS PROTEIN-SUBSTRATE COMPLEX HD DOMAIN FOLD DIIRON OXIDOREDU
Ref.: STRUCTURAL AND BIOPHYSICAL CHARACTERIZATION OF HUMA MYO-INOSITOL OXYGENASE. J.BIOL.CHEM. V. 283 15209 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:301;
A:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
FMT A:305;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
INS A:303;
Valid;
none;
Ki = 62 uM
180.156 C6 H12 O6 C1(C(...
OH A:304;
Invalid;
none;
submit data
17.007 H O [OH-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BXD 2 Å EC: 1.13.99.1 CRYSTAL STRUCTURE OF MOUSE MYO-INOSITOL OXYGENASE (RE-REFINE MUS MUSCULUS PROTEIN-SUBSTRATE COMPLEX HD DOMAIN FOLD DIIRON OXIDOREDU
Ref.: STRUCTURAL AND BIOPHYSICAL CHARACTERIZATION OF HUMA MYO-INOSITOL OXYGENASE. J.BIOL.CHEM. V. 283 15209 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2HUO - INS C6 H12 O6 C1(C(C(C(C....
2 3BXD Ki = 62 uM INS C6 H12 O6 C1(C(C(C(C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HUO - INS C6 H12 O6 C1(C(C(C(C....
2 3BXD Ki = 62 uM INS C6 H12 O6 C1(C(C(C(C....
3 2IBN - I1N C6 H10 O6 C1([C@@H](....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HUO - INS C6 H12 O6 C1(C(C(C(C....
2 3BXD Ki = 62 uM INS C6 H12 O6 C1(C(C(C(C....
3 2IBN - I1N C6 H10 O6 C1([C@@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: INS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 INS 1 1
2 YTB 0.416667 0.615385
Similar Ligands (3D)
Ligand no: 1; Ligand: INS; Similar ligands found: 795
No: Ligand Similarity coefficient
1 I1N 0.9977
2 DQN 0.9977
3 HFB 0.9941
4 ISE 0.9936
5 PCI 0.9928
6 BBF 0.9919
7 BCF 0.9881
8 F5B 0.9856
9 25W 0.9842
10 F3B 0.9835
11 IBF 0.9815
12 G6D 0.9731
13 2ZV 0.9713
14 GRE 0.9704
15 6F0 0.9701
16 EXO 0.9698
17 3RK 0.9698
18 FCB 0.9691
19 FUL 0.9690
20 5CL 0.9656
21 GLC 0.9641
22 FUF 0.9641
23 XXR 0.9640
24 TEP 0.9639
25 XYP 0.9635
26 6M1 0.9628
27 MFB 0.9628
28 FUC 0.9620
29 BGC 0.9619
30 PFB 0.9613
31 LXC 0.9602
32 RM4 0.9600
33 3WA 0.9594
34 KJY 0.9587
35 RNS 0.9570
36 JUG 0.9568
37 RAM 0.9566
38 JBK 0.9536
39 RPQ 0.9529
40 G1O 0.9524
41 3HA 0.9511
42 JBQ 0.9511
43 3F0 0.9509
44 XYS 0.9508
45 JIF 0.9506
46 GAL 0.9502
47 DBH 0.9501
48 7MH 0.9498
49 CFF 0.9496
50 2H5 0.9494
51 LGC 0.9487
52 KBG 0.9480
53 8S0 0.9480
54 FCA 0.9480
55 FE DB1 0.9479
56 GCS 0.9476
57 PBR 0.9475
58 3M0 0.9474
59 G3F 0.9472
60 1WG 0.9465
61 T6C 0.9464
62 SHG 0.9461
63 G5V 0.9460
64 EQT 0.9441
65 WOO 0.9436
66 ALL 0.9422
67 149 0.9417
68 32X 0.9416
69 BTE 0.9409
70 GIO 0.9408
71 39A 0.9405
72 1GN 0.9403
73 GIV 0.9401
74 12B 0.9401
75 KYD 0.9401
76 PA1 0.9393
77 BMA 0.9389
78 UQ 0.9389
79 B53 0.9387
80 2CQ 0.9386
81 JFD 0.9385
82 DFU 0.9384
83 ARB 0.9381
84 GUN 0.9378
85 XAN 0.9378
86 HTP 0.9378
87 MAN 0.9374
88 0MK 0.9372
89 SAL 0.9371
90 RIP 0.9370
91 2FG 0.9370
92 NTZ 0.9366
93 GLA 0.9366
94 AEZ 0.9366
95 150 0.9363
96 GLF 0.9362
97 PYQ 0.9361
98 9KT 0.9360
99 B57 0.9357
100 ADE 0.9355
101 MBG 0.9355
102 5Q0 0.9348
103 GTZ 0.9346
104 ADK 0.9345
105 G2F 0.9342
106 CGB 0.9338
107 HLZ 0.9335
108 HZQ 0.9335
109 1LQ 0.9333
110 HPA 0.9332
111 9DG 0.9330
112 GLT 0.9329
113 45C 0.9329
114 AZA 0.9324
115 M1A 0.9323
116 35C 0.9321
117 5WX 0.9317
118 MVL 0.9315
119 ADZ 0.9314
120 94B 0.9312
121 37T 0.9311
122 FBT 0.9311
123 NDM 0.9310
124 BE2 0.9307
125 IGA 0.9306
126 NOJ 0.9305
127 DHQ 0.9304
128 VK3 0.9302
129 7HP 0.9301
130 TBS 0.9300
131 7NI 0.9299
132 64K 0.9298
133 PYG 0.9297
134 ES1 0.9297
135 1NP 0.9297
136 HQY 0.9297
137 23A 0.9295
138 7VJ 0.9293
139 TC7 0.9292
140 F4Z 0.9292
141 7D2 0.9292
142 5SG 0.9291
143 A2F 0.9287
144 3MA 0.9286
145 948 0.9285
146 YIO 0.9285
147 GOO 0.9284
148 6AP 0.9282
149 ARA 0.9280
150 HJP 0.9276
151 GAF 0.9276
152 290 0.9273
153 K17 0.9273
154 GOG 0.9272
155 495 0.9270
156 67N 0.9269
157 X6X 0.9266
158 1U6 0.9265
159 3MG 0.9263
160 3IT 0.9263
161 JPZ 0.9262
162 4YS 0.9262
163 329 0.9261
164 MT0 0.9261
165 1LM 0.9261
166 GIM 0.9260
167 0TR 0.9258
168 5IQ 0.9258
169 ZVO 0.9258
170 JBE 0.9257
171 HHA 0.9257
172 NQ 0.9256
173 PXL 0.9255
174 141 0.9255
175 9MG 0.9254
176 CFP 0.9253
177 95Z 0.9252
178 HH8 0.9251
179 24W 0.9251
180 SWA 0.9251
181 3U4 0.9251
182 N5J 0.9249
183 JBH 0.9249
184 7WA 0.9246
185 1WD 0.9246
186 FDB 0.9245
187 ES6 0.9245
188 4PW 0.9244
189 TBP 0.9244
190 MSN 0.9243
191 BP1 0.9242
192 LI6 0.9242
193 AFR 0.9241
194 LKA 0.9239
195 Q6T 0.9236
196 1SQ 0.9234
197 YSO 0.9233
198 SWD 0.9231
199 ZWZ 0.9230
200 1XN 0.9230
201 9HX 0.9229
202 SOE 0.9226
203 FOT 0.9226
204 82I 0.9223
205 GOX 0.9222
206 AZG 0.9221
207 O72 0.9221
208 PHH 0.9219
209 SVN 0.9218
210 4SV 0.9218
211 5QX 0.9217
212 7B4 0.9217
213 MZB 0.9216
214 6MP 0.9214
215 PE0 0.9214
216 R8V 0.9213
217 DX4 0.9213
218 HH5 0.9210
219 9DA 0.9210
220 6GU 0.9208
221 MT5 0.9207
222 680 0.9207
223 JKE 0.9206
224 RXA 0.9206
225 LCN 0.9205
226 ISN 0.9204
227 QX2 0.9204
228 AKH 0.9204
229 BDP 0.9204
230 IFL 0.9203
231 4HC 0.9197
232 3FA 0.9197
233 10L 0.9196
234 ZB1 0.9194
235 F05 0.9190
236 SJ5 0.9189
237 7WV 0.9189
238 Q88 0.9187
239 2C9 0.9187
240 4XH 0.9187
241 42C 0.9185
242 0P6 0.9184
243 YH7 0.9182
244 ES4 0.9182
245 SEJ 0.9180
246 5RG 0.9180
247 MBD 0.9180
248 GTR 0.9179
249 AZ8 0.9177
250 C2U 0.9173
251 7CZ 0.9173
252 HQD 0.9172
253 ASO 0.9172
254 IJZ 0.9172
255 GCB 0.9172
256 4AA 0.9168
257 GXL 0.9168
258 BOA 0.9167
259 NOY 0.9167
260 DBJ 0.9166
261 7VS 0.9166
262 PXM 0.9165
263 QWW 0.9164
264 UNC 0.9163
265 15L 0.9163
266 BNT 0.9162
267 AZ9 0.9161
268 0CU 0.9161
269 KKN 0.9161
270 GTL 0.9159
271 1XM 0.9159
272 FLM 0.9158
273 3DO 0.9157
274 B0D 0.9157
275 KJH 0.9156
276 FFP 0.9153
277 GMN 0.9150
278 3MC 0.9150
279 PM6 0.9148
280 ASC 0.9147
281 CTS 0.9146
282 MFU 0.9144
283 9EW 0.9144
284 DGJ 0.9143
285 URF 0.9143
286 GTQ 0.9142
287 Q24 0.9141
288 2MY 0.9139
289 IF7 0.9137
290 M0Q 0.9135
291 ADA 0.9134
292 TDR 0.9132
293 NTM 0.9132
294 EVA 0.9130
295 HQT 0.9129
296 M0W 0.9127
297 7W1 0.9126
298 6MH 0.9125
299 5M0 0.9124
300 DUB 0.9124
301 2CM 0.9124
302 GCU 0.9123
303 7W4 0.9122
304 MEW 0.9122
305 GYP 0.9122
306 B60 0.9121
307 3CE 0.9120
308 M5K 0.9120
309 DFB 0.9119
310 M6N 0.9115
311 HLR 0.9114
312 AQO 0.9113
313 BCP 0.9113
314 12Q 0.9113
315 6KX 0.9112
316 H33 0.9112
317 PAF 0.9111
318 UEG 0.9106
319 M1Q 0.9105
320 X05 0.9104
321 MMA 0.9104
322 WBU 0.9103
323 M1H 0.9102
324 3MH 0.9102
325 J9W 0.9101
326 TFU 0.9100
327 06B 0.9100
328 2D0 0.9099
329 5WV 0.9096
330 ES7 0.9096
331 GYE 0.9090
332 BSP 0.9086
333 1MC 0.9085
334 N8P 0.9085
335 I3A 0.9084
336 NPY 0.9084
337 MCT 0.9084
338 FH2 0.9083
339 7HQ 0.9083
340 SFU 0.9083
341 2AC 0.9082
342 ES0 0.9082
343 54G 0.9081
344 MNM 0.9081
345 FDK 0.9079
346 6UA 0.9078
347 CWM 0.9075
348 209 0.9074
349 4ZE 0.9074
350 XBZ 0.9074
351 QOS 0.9073
352 AJV 0.9073
353 MAQ 0.9073
354 AJ2 0.9073
355 X09 0.9068
356 GCW 0.9068
357 9TZ 0.9066
358 A1U 0.9065
359 7B3 0.9065
360 DMD 0.9064
361 KIB 0.9061
362 F81 0.9060
363 TM4 0.9060
364 8CM 0.9060
365 LSA 0.9059
366 KLW 0.9058
367 PHT 0.9058
368 HXX 0.9056
369 TTY 0.9056
370 IFM 0.9056
371 MO8 0.9056
372 DPZ 0.9055
373 QUZ 0.9054
374 VNJ 0.9053
375 275 0.9051
376 2EC 0.9050
377 5NU 0.9050
378 5WY 0.9050
379 P3K 0.9048
380 PYD 0.9046
381 ICP 0.9046
382 2MP 0.9044
383 MWM 0.9043
384 CWS 0.9042
385 L3Q 0.9041
386 0RW 0.9037
387 ABE 0.9037
388 18N 0.9036
389 34A 0.9034
390 SKA 0.9034
391 DMJ 0.9031
392 KPL 0.9030
393 0N7 0.9030
394 3ID 0.9030
395 TH0 0.9029
396 5UC 0.9029
397 XYD 0.9026
398 BR8 0.9025
399 FHN 0.9025
400 4HO 0.9021
401 TTL 0.9021
402 G4D 0.9020
403 FYU 0.9020
404 3Z7 0.9020
405 60P 0.9019
406 GBD 0.9018
407 AMG 0.9017
408 INE 0.9016
409 JZ2 0.9011
410 GCV 0.9011
411 JXN 0.9008
412 2YU 0.9008
413 WDL 0.9005
414 3AY 0.9004
415 2ZQ 0.9004
416 6M9 0.9003
417 5AN 0.9003
418 BZX 0.9001
419 HNQ 0.8999
420 6M4 0.8998
421 KUF 0.8997
422 M1E 0.8997
423 AZF 0.8996
424 SF9 0.8996
425 MA3 0.8993
426 43M 0.8993
427 AHR 0.8993
428 5CU 0.8993
429 DEN 0.8992
430 13X 0.8992
431 EA1 0.8991
432 JZ3 0.8991
433 260 0.8990
434 B55 0.8990
435 A7W 0.8989
436 5MH 0.8989
437 HMH 0.8987
438 5MK 0.8987
439 OXZ 0.8986
440 2CK 0.8984
441 IDM 0.8984
442 5JC 0.8983
443 4JJ 0.8982
444 TM7 0.8982
445 4CL 0.8982
446 5ZE 0.8981
447 6AI 0.8980
448 ERH 0.8979
449 6CS 0.8978
450 HT4 0.8976
451 MZG 0.8976
452 AX2 0.8975
453 9PY 0.8975
454 DIU 0.8973
455 K6X 0.8973
456 0CT 0.8973
457 CN0 0.8972
458 7ZE 0.8972
459 SOR 0.8970
460 2MN 0.8965
461 KFH 0.8964
462 1P7 0.8964
463 NDH 0.8963
464 TAR 0.8961
465 GIF 0.8960
466 KIA 0.8960
467 2ZX 0.8959
468 D3M 0.8957
469 8H8 0.8956
470 DRL 0.8956
471 CTL 0.8955
472 3Z8 0.8955
473 DIE 0.8952
474 APZ 0.8952
475 N7P 0.8950
476 SYA 0.8950
477 6HQ 0.8950
478 NK 0.8949
479 3SK 0.8949
480 4JO 0.8948
481 IV2 0.8946
482 MWJ 0.8945
483 TOF 0.8945
484 3DM 0.8943
485 TH7 0.8943
486 8IG 0.8942
487 QWN 0.8942
488 AGK 0.8941
489 TLA 0.8938
490 OXQ 0.8936
491 K8X 0.8935
492 URC 0.8933
493 ZXD 0.8933
494 FA0 0.8932
495 UAN 0.8932
496 PRF 0.8930
497 3FH 0.8929
498 XQG 0.8927
499 SX1 0.8927
500 BTY 0.8926
501 DIN 0.8925
502 DOB 0.8925
503 IND 0.8923
504 BDF 0.8921
505 5B1 0.8920
506 94N 0.8919
507 8XQ 0.8919
508 BZI 0.8917
509 5RN 0.8916
510 MRW 0.8915
511 27Y 0.8915
512 PQ0 0.8914
513 EJZ 0.8914
514 K5W 0.8914
515 FLV 0.8914
516 MIG 0.8913
517 XQ0 0.8912
518 14O 0.8911
519 TLD 0.8911
520 CAQ 0.8911
521 FSW 0.8909
522 GAG 0.8908
523 IUR 0.8908
524 COU 0.8907
525 MUA 0.8907
526 E7Z 0.8907
527 PX7 0.8904
528 4M0 0.8904
529 V55 0.8902
530 4JP 0.8902
531 G3E 0.8901
532 5H1 0.8900
533 BR9 0.8900
534 HX3 0.8900
535 VNL 0.8896
536 GVH 0.8896
537 GDE 0.8895
538 0W8 0.8894
539 BZF 0.8893
540 1DW 0.8893
541 GLG 0.8893
542 03V 0.8892
543 5MB 0.8891
544 F0J 0.8890
545 5DI 0.8890
546 GXY 0.8889
547 GT0 0.8889
548 FPK 0.8888
549 NID 0.8886
550 DHK 0.8885
551 BHA 0.8884
552 JAE 0.8883
553 ARW 0.8882
554 L7T 0.8879
555 0R1 0.8878
556 F60 0.8878
557 HMU 0.8876
558 Y8I 0.8876
559 86J 0.8872
560 HA7 0.8871
561 MPI 0.8870
562 B62 0.8869
563 R8A 0.8869
564 2AQ 0.8867
565 LT2 0.8864
566 SE2 0.8864
567 ZZT 0.8864
568 24B 0.8863
569 KGK 0.8863
570 LRH 0.8860
571 D07 0.8858
572 0FN 0.8857
573 286 0.8856
574 ES9 0.8855
575 EMZ 0.8855
576 Q7A 0.8854
577 4HM 0.8852
578 8TX 0.8851
579 XHP 0.8851
580 PBE 0.8851
581 RIB 0.8850
582 5MI 0.8848
583 BHO 0.8846
584 LZM 0.8841
585 BEZ 0.8840
586 75K 0.8840
587 4ZC 0.8840
588 2K4 0.8840
589 4FS 0.8838
590 LZ1 0.8838
591 AUD 0.8838
592 K32 0.8837
593 F1A 0.8837
594 OCH 0.8834
595 SXS 0.8834
596 2XX 0.8832
597 FBV 0.8831
598 KOJ 0.8829
599 ES5 0.8828
600 H42 0.8828
601 12M 0.8827
602 5RO 0.8827
603 0R0 0.8824
604 1PT 0.8824
605 IDH 0.8822
606 JZ9 0.8821
607 HY3 0.8820
608 FPY 0.8820
609 QBK 0.8819
610 2HQ 0.8819
611 ENL 0.8818
612 H6B 0.8818
613 J5I 0.8816
614 SRO 0.8816
615 NSP 0.8815
616 BEA 0.8814
617 4XR 0.8812
618 2GS 0.8811
619 6VD 0.8810
620 TCZ 0.8809
621 IPM 0.8808
622 CLZ 0.8807
623 4MU 0.8807
624 S76 0.8807
625 42A 0.8805
626 NCA 0.8805
627 SHA 0.8804
628 4M4 0.8802
629 EUG 0.8802
630 DZX 0.8799
631 11S 0.8799
632 QSH 0.8798
633 QAT 0.8797
634 REL 0.8796
635 3XX 0.8796
636 H62 0.8795
637 3NT 0.8793
638 3CU 0.8792
639 RSF 0.8792
640 5OB 0.8792
641 5QY 0.8790
642 XXP 0.8788
643 4Z4 0.8788
644 EYK 0.8784
645 270 0.8784
646 QPR 0.8783
647 226 0.8780
648 NBZ 0.8778
649 2A7 0.8778
650 BEN 0.8777
651 2AK 0.8775
652 MWP 0.8774
653 OA3 0.8773
654 BEW 0.8773
655 44W 0.8771
656 QX4 0.8770
657 OXC 0.8768
658 NEQ 0.8768
659 3PF 0.8767
660 GAB 0.8766
661 FB1 0.8766
662 FK1 0.8765
663 GM7 0.8765
664 SVD 0.8762
665 NMJ 0.8761
666 4ME 0.8760
667 QAS 0.8760
668 SRT 0.8759
669 RM1 0.8759
670 AX7 0.8758
671 GZ8 0.8754
672 40O 0.8753
673 NK2 0.8749
674 5JQ 0.8749
675 FUB 0.8746
676 DQU 0.8746
677 1XX 0.8744
678 5JL 0.8740
679 URA 0.8736
680 4NG 0.8735
681 0FO 0.8732
682 3ZQ 0.8732
683 K3Q 0.8731
684 NIO 0.8731
685 OTW 0.8730
686 4JT 0.8727
687 44V 0.8725
688 ABV 0.8724
689 ORO 0.8723
690 SYV 0.8721
691 IPB 0.8719
692 CBF 0.8718
693 1AN 0.8718
694 FP2 0.8718
695 2AF 0.8717
696 BZ3 0.8716
697 RHU 0.8714
698 3HB 0.8714
699 8LG 0.8709
700 53C 0.8709
701 8NY 0.8708
702 PZA 0.8708
703 4XV 0.8707
704 6LW 0.8707
705 2CH 0.8706
706 OXE 0.8704
707 3C1 0.8702
708 3C2 0.8702
709 MT8 0.8701
710 Z6J 0.8701
711 BAM 0.8700
712 26D 0.8699
713 GLY PRO 0.8697
714 IPZ 0.8697
715 1P3 0.8695
716 GZL 0.8695
717 8WT 0.8694
718 MVN 0.8693
719 JZ1 0.8692
720 3GQ 0.8691
721 KJU 0.8691
722 4NC 0.8689
723 CRS 0.8686
724 OVV 0.8684
725 MYJ 0.8684
726 RUU 0.8680
727 MS9 0.8678
728 ZZ3 0.8678
729 DBX 0.8678
730 9TY 0.8678
731 P9P 0.8677
732 MLT 0.8670
733 UNU 0.8670
734 YHO 0.8667
735 6PC 0.8667
736 FRU 0.8665
737 BFM 0.8665
738 HIO 0.8665
739 NGO 0.8664
740 3OC 0.8663
741 7WR 0.8662
742 2MI 0.8662
743 ICO 0.8660
744 CIP 0.8660
745 DHB 0.8660
746 KBB 0.8658
747 FA3 0.8655
748 XX2 0.8654
749 6ME 0.8653
750 DEE 0.8647
751 3R9 0.8644
752 XM0 0.8638
753 LYL 0.8635
754 23J 0.8634
755 QSC 0.8634
756 4CS 0.8634
757 SKM 0.8631
758 JTH 0.8628
759 I6G 0.8627
760 PRZ 0.8627
761 JXW 0.8627
762 7ME 0.8626
763 INO 0.8625
764 ZZ8 0.8624
765 NK1 0.8622
766 261 0.8620
767 DOR 0.8620
768 VOH 0.8619
769 XYL 0.8619
770 GCO 0.8610
771 4JQ 0.8610
772 3BZ 0.8608
773 93K 0.8605
774 4YO 0.8600
775 JKZ 0.8597
776 2HO 0.8590
777 4XS 0.8590
778 AH8 0.8587
779 PSV 0.8585
780 D1X 0.8584
781 LFR 0.8580
782 R2B 0.8580
783 NTN 0.8578
784 32O 0.8575
785 IP0 0.8567
786 PBC 0.8556
787 NPO 0.8556
788 ASP 0.8555
789 Z5P 0.8552
790 GLU 0.8542
791 LMR 0.8540
792 1P8 0.8535
793 QIC 0.8535
794 2DR 0.8529
795 9TW 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BXD; Ligand: INS; 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: 3bxd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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