Receptor
PDB id Resolution Class Description Source Keywords
2ibn 1.5 Å EC: 1.13.99.1 CRYSTAL STRUCTURE OF HUMAN MYO-INOSITOL OXYGENASE (MIOX) HOMO SAPIENS REDUCTASE INOSITOL DIIRON STRUCTURAL GENOMICS STRUCTURALCONSORTIUM SGC OXIDOREDUCTASE
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
CYS A:708;
B:707;
 Invalid;
Invalid;
 none;
none;
 submit data
121.158 C3 H7 N O2 S C([C@...
FE A:703;
A:704;
B:705;
B:706;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
55.845 Fe [Fe+3...
I1N A:710;
B:709;
 Valid;
Valid;
 none;
none;
 submit data
178.14 C6 H10 O6 C1([C...
SO4 A:701;
B:702;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IBN 1.5 Å EC: 1.13.99.1 CRYSTAL STRUCTURE OF HUMAN MYO-INOSITOL OXYGENASE (MIOX) HOMO SAPIENS REDUCTASE INOSITOL DIIRON STRUCTURAL GENOMICS STRUCTURALCONSORTIUM SGC OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOPHYSICAL CHARACTERIZATION OF HUMA MYO-INOSITOL OXYGENASE J.BIOL.CHEM. V. 283 15209 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2IBN - I1N C6 H10 O6 C1([C@@H](....
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: I1N; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 I1N 1 1
2 ISE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: I1N; Similar ligands found: 605
No: Ligand Similarity coefficient
1 INS 0.9977
2 FUL 0.9645
3 EXO 0.9623
4 DQN 0.9590
5 25W 0.9584
6 RNS 0.9566
7 RAM 0.9546
8 3RK 0.9533
9 F5B 0.9532
10 FCB 0.9521
11 G6D 0.9500
12 GLC 0.9498
13 XYP 0.9493
14 FUC 0.9485
15 BGC 0.9485
16 FUF 0.9479
17 XXR 0.9475
18 BCF 0.9464
19 HFB 0.9449
20 RPQ 0.9444
21 MFB 0.9420
22 BBF 0.9418
23 2H5 0.9413
24 GAL 0.9412
25 RM4 0.9410
26 5CL 0.9404
27 F3B 0.9403
28 PCI 0.9402
29 KJY 0.9393
30 MAN 0.9377
31 GIV 0.9376
32 LXC 0.9370
33 GLT 0.9351
34 SHG 0.9347
35 IBF 0.9343
36 ALL 0.9341
37 RIP 0.9334
38 149 0.9328
39 G3F 0.9325
40 8S0 0.9323
41 GTZ 0.9314
42 XYS 0.9314
43 95Z 0.9311
44 GLF 0.9309
45 1WG 0.9307
46 ARA 0.9306
47 GCS 0.9301
48 1GN 0.9296
49 PFB 0.9295
50 DFU 0.9292
51 64K 0.9292
52 150 0.9290
53 PA1 0.9288
54 JUG 0.9286
55 3WA 0.9283
56 CGB 0.9278
57 WOO 0.9277
58 GRE 0.9268
59 6F0 0.9264
60 FCA 0.9255
61 2CQ 0.9254
62 BMA 0.9254
63 LGC 0.9252
64 MBG 0.9251
65 2FG 0.9250
66 SAL 0.9250
67 GLA 0.9248
68 G2F 0.9248
69 2ZV 0.9232
70 MVL 0.9231
71 SEJ 0.9228
72 KBG 0.9224
73 32X 0.9223
74 ARB 0.9221
75 0MK 0.9219
76 39A 0.9214
77 SJ5 0.9213
78 EQT 0.9212
79 SWA 0.9208
80 45C 0.9204
81 G1O 0.9204
82 6HQ 0.9199
83 BTE 0.9197
84 JBQ 0.9193
85 X6X 0.9189
86 GUN 0.9185
87 T6C 0.9183
88 XAN 0.9180
89 G5V 0.9178
90 TC7 0.9164
91 ADZ 0.9157
92 7MH 0.9157
93 7VJ 0.9157
94 GOX 0.9150
95 3M0 0.9147
96 1LQ 0.9146
97 HPA 0.9145
98 MMA 0.9144
99 TEP 0.9142
100 7D2 0.9140
101 DHQ 0.9138
102 F4Z 0.9135
103 ZB1 0.9132
104 5QX 0.9132
105 BE2 0.9131
106 DBH 0.9124
107 ABE 0.9122
108 ASC 0.9119
109 NOJ 0.9117
110 GIO 0.9113
111 HHA 0.9113
112 1U6 0.9112
113 6M1 0.9111
114 3HA 0.9110
115 GAF 0.9107
116 ADE 0.9106
117 5RG 0.9106
118 GXL 0.9103
119 948 0.9101
120 YIO 0.9100
121 PXL 0.9099
122 MNM 0.9097
123 R8V 0.9095
124 HLZ 0.9094
125 JBK 0.9093
126 MFU 0.9093
127 7HP 0.9093
128 24W 0.9092
129 GYP 0.9092
130 5Q0 0.9091
131 FE DB1 0.9090
132 9DG 0.9087
133 DMJ 0.9082
134 IFL 0.9081
135 1NP 0.9080
136 UQ 0.9076
137 3F0 0.9076
138 HQY 0.9075
139 PXM 0.9075
140 ES1 0.9073
141 9MG 0.9073
142 JBH 0.9072
143 JPZ 0.9072
144 PBR 0.9071
145 1LM 0.9070
146 BDF 0.9070
147 HH5 0.9068
148 JIF 0.9067
149 94B 0.9066
150 AMG 0.9064
151 329 0.9063
152 DGJ 0.9063
153 CFF 0.9063
154 4YS 0.9061
155 1SQ 0.9060
156 UEG 0.9060
157 ES6 0.9059
158 B57 0.9057
159 5IQ 0.9057
160 B53 0.9054
161 5M0 0.9053
162 GCU 0.9052
163 AZA 0.9052
164 3MG 0.9051
165 ZWZ 0.9050
166 GTL 0.9049
167 LKA 0.9048
168 3DO 0.9045
169 PYQ 0.9042
170 N5J 0.9042
171 0TR 0.9041
172 BDP 0.9040
173 4PW 0.9039
174 5SG 0.9038
175 67N 0.9037
176 CTS 0.9036
177 MT5 0.9035
178 GCB 0.9035
179 ISN 0.9034
180 7W4 0.9033
181 12B 0.9033
182 HZQ 0.9033
183 KKN 0.9032
184 5WV 0.9031
185 35C 0.9031
186 PAF 0.9031
187 TFU 0.9030
188 NOY 0.9029
189 ASO 0.9027
190 7B4 0.9026
191 NTZ 0.9026
192 F05 0.9025
193 HQD 0.9024
194 JBE 0.9023
195 M1A 0.9022
196 5WX 0.9021
197 LCN 0.9020
198 3U4 0.9019
199 GOG 0.9018
200 54G 0.9017
201 7CZ 0.9017
202 495 0.9016
203 O72 0.9016
204 B0D 0.9015
205 PYG 0.9014
206 GCV 0.9013
207 FHN 0.9011
208 JFD 0.9010
209 G4D 0.9009
210 1XN 0.9009
211 SOE 0.9008
212 6AP 0.9004
213 A2F 0.9003
214 I3A 0.9003
215 IGA 0.9002
216 MT0 0.8999
217 X05 0.8999
218 SWD 0.8997
219 GTQ 0.8996
220 FH2 0.8996
221 HJP 0.8994
222 HH8 0.8993
223 HTP 0.8993
224 KPL 0.8992
225 1WD 0.8990
226 KJH 0.8989
227 J9W 0.8988
228 4SV 0.8983
229 37T 0.8983
230 ARW 0.8981
231 AFR 0.8980
232 9EW 0.8979
233 ES7 0.8979
234 290 0.8978
235 VK3 0.8978
236 AZ9 0.8977
237 FDK 0.8976
238 M0W 0.8976
239 NTM 0.8975
240 6CS 0.8973
241 4XH 0.8973
242 0P6 0.8971
243 9HX 0.8970
244 M0Q 0.8970
245 GIM 0.8968
246 4HC 0.8968
247 9DA 0.8967
248 DBJ 0.8966
249 PE0 0.8966
250 JKE 0.8965
251 GTR 0.8964
252 NDM 0.8964
253 12Q 0.8962
254 7WA 0.8961
255 15L 0.8960
256 FDB 0.8959
257 9TZ 0.8957
258 CN0 0.8956
259 AZG 0.8955
260 7VS 0.8954
261 DX4 0.8952
262 NPY 0.8951
263 6MP 0.8949
264 6KX 0.8949
265 YTB 0.8949
266 SVN 0.8948
267 6GU 0.8945
268 EVA 0.8945
269 TLA 0.8944
270 82I 0.8943
271 CFP 0.8938
272 141 0.8936
273 UNC 0.8936
274 B60 0.8936
275 Q88 0.8936
276 4AA 0.8936
277 QUZ 0.8935
278 URF 0.8935
279 ADA 0.8934
280 TBP 0.8931
281 FOT 0.8931
282 IF7 0.8930
283 6M9 0.8929
284 WBU 0.8929
285 MA3 0.8928
286 ADK 0.8926
287 CWM 0.8924
288 ES4 0.8922
289 10L 0.8921
290 7WV 0.8920
291 06B 0.8918
292 PM6 0.8916
293 23A 0.8914
294 LSA 0.8913
295 BOA 0.8912
296 8CM 0.8912
297 TTL 0.8912
298 HLR 0.8911
299 L3Q 0.8911
300 YH7 0.8910
301 5MK 0.8910
302 0RW 0.8908
303 3MA 0.8907
304 9KT 0.8906
305 ES0 0.8905
306 SF9 0.8905
307 GOO 0.8904
308 3ID 0.8903
309 3IT 0.8899
310 FBT 0.8898
311 2D0 0.8897
312 HQT 0.8895
313 DMD 0.8895
314 MBD 0.8892
315 FSW 0.8892
316 TAR 0.8891
317 BCP 0.8890
318 AEZ 0.8890
319 AZ8 0.8890
320 Q24 0.8889
321 7W1 0.8886
322 Q6T 0.8886
323 0CU 0.8884
324 X09 0.8883
325 VNJ 0.8882
326 NQ 0.8882
327 CWS 0.8881
328 UAN 0.8881
329 PHH 0.8878
330 IFM 0.8875
331 5DI 0.8875
332 GXY 0.8873
333 BZX 0.8873
334 0N7 0.8871
335 BP1 0.8871
336 MEW 0.8870
337 BNT 0.8870
338 2C9 0.8869
339 QX2 0.8869
340 M5K 0.8869
341 KUF 0.8866
342 MAQ 0.8866
343 SFU 0.8865
344 GIF 0.8865
345 7HQ 0.8863
346 3FA 0.8863
347 GMN 0.8863
348 IJZ 0.8862
349 2GS 0.8857
350 SOR 0.8856
351 KYD 0.8856
352 8EZ 0.8854
353 2YU 0.8854
354 H62 0.8854
355 HXX 0.8854
356 2CK 0.8853
357 42C 0.8853
358 OXZ 0.8851
359 ZVO 0.8851
360 NK2 0.8849
361 1XM 0.8849
362 2MN 0.8847
363 KLW 0.8847
364 FFP 0.8845
365 QWW 0.8843
366 2MY 0.8843
367 AHR 0.8843
368 LI6 0.8840
369 AGK 0.8839
370 PHT 0.8839
371 YSO 0.8837
372 DUB 0.8835
373 6MH 0.8835
374 N8P 0.8834
375 FLM 0.8834
376 AQO 0.8834
377 LT2 0.8834
378 3MC 0.8833
379 KIB 0.8832
380 GYE 0.8830
381 A7W 0.8829
382 H6B 0.8826
383 AJ2 0.8823
384 FYU 0.8823
385 D3M 0.8821
386 DRL 0.8821
387 C2U 0.8819
388 M1H 0.8816
389 HT4 0.8816
390 K17 0.8815
391 2CM 0.8815
392 RXA 0.8814
393 AKH 0.8814
394 QOS 0.8812
395 27Y 0.8811
396 HMH 0.8811
397 GLG 0.8811
398 M1Q 0.8809
399 6UA 0.8808
400 M1E 0.8807
401 MO8 0.8806
402 2ZQ 0.8806
403 GCW 0.8805
404 2MP 0.8804
405 7B3 0.8803
406 N7P 0.8803
407 G3E 0.8803
408 DPZ 0.8802
409 1P7 0.8801
410 3CE 0.8801
411 34A 0.8799
412 6M4 0.8798
413 AUD 0.8797
414 2XX 0.8795
415 SKA 0.8793
416 3DM 0.8791
417 EA1 0.8790
418 DIU 0.8789
419 86J 0.8788
420 XBZ 0.8787
421 680 0.8787
422 3MH 0.8786
423 MWM 0.8785
424 5JC 0.8785
425 1DW 0.8784
426 HMU 0.8783
427 TBS 0.8783
428 JXN 0.8782
429 4ZE 0.8782
430 2M5 0.8779
431 3Z8 0.8779
432 SE2 0.8778
433 MCT 0.8778
434 1MC 0.8778
435 TM7 0.8777
436 JZ3 0.8777
437 PRF 0.8775
438 TDR 0.8775
439 BR8 0.8773
440 2AC 0.8773
441 4HO 0.8773
442 MRW 0.8770
443 NDH 0.8768
444 GDE 0.8768
445 0W8 0.8767
446 4JJ 0.8766
447 FA0 0.8763
448 OAA 0.8762
449 ZZT 0.8762
450 1PT 0.8761
451 275 0.8760
452 03V 0.8754
453 XYD 0.8753
454 FPY 0.8749
455 MSN 0.8749
456 IND 0.8749
457 TH0 0.8749
458 JZ2 0.8747
459 9PY 0.8744
460 7NI 0.8743
461 2EC 0.8743
462 GT0 0.8742
463 ICP 0.8741
464 PYD 0.8741
465 URC 0.8740
466 COU 0.8739
467 DFB 0.8739
468 AZF 0.8738
469 FUB 0.8737
470 4CL 0.8736
471 24B 0.8735
472 14O 0.8734
473 5B1 0.8731
474 260 0.8731
475 43M 0.8731
476 5H1 0.8731
477 MUA 0.8729
478 DOB 0.8728
479 BR9 0.8725
480 TH7 0.8725
481 TOF 0.8724
482 MZB 0.8724
483 DHK 0.8722
484 TLD 0.8721
485 3Z7 0.8721
486 PX7 0.8720
487 IDM 0.8719
488 2AQ 0.8718
489 INE 0.8718
490 NSP 0.8717
491 5UC 0.8717
492 5WY 0.8717
493 AX2 0.8717
494 XQG 0.8717
495 BZI 0.8716
496 MLT 0.8716
497 5RN 0.8716
498 7ZE 0.8715
499 JZ9 0.8715
500 BHO 0.8715
501 OCH 0.8712
502 NK 0.8711
503 ENL 0.8709
504 5MH 0.8709
505 Z6J 0.8708
506 3PF 0.8707
507 5NU 0.8703
508 8H8 0.8703
509 13X 0.8701
510 4ZC 0.8699
511 SXS 0.8699
512 5CU 0.8698
513 IV2 0.8697
514 EMZ 0.8695
515 FPK 0.8694
516 F81 0.8694
517 VNL 0.8693
518 286 0.8692
519 CTL 0.8692
520 PQ0 0.8687
521 3AY 0.8687
522 FRU 0.8685
523 RIB 0.8685
524 ES5 0.8684
525 4FS 0.8684
526 60P 0.8682
527 APZ 0.8680
528 5ZE 0.8677
529 HY3 0.8677
530 3NT 0.8677
531 R8A 0.8676
532 WDL 0.8676
533 KIA 0.8672
534 ERH 0.8671
535 3SK 0.8671
536 LRH 0.8670
537 4JO 0.8669
538 DIN 0.8669
539 RM1 0.8668
540 4M0 0.8668
541 3XX 0.8667
542 94N 0.8667
543 3FH 0.8666
544 0R0 0.8666
545 KFH 0.8664
546 GAG 0.8664
547 SYV 0.8663
548 9TY 0.8663
549 5OB 0.8659
550 EJZ 0.8659
551 K5W 0.8654
552 V55 0.8653
553 1XX 0.8652
554 BEZ 0.8652
555 5RO 0.8647
556 3CU 0.8645
557 MWP 0.8645
558 B62 0.8645
559 FBV 0.8644
560 IDH 0.8642
561 ROR 0.8639
562 6LW 0.8638
563 2ZX 0.8636
564 CBF 0.8632
565 BHA 0.8631
566 LMR 0.8631
567 SRO 0.8631
568 DQU 0.8628
569 HX3 0.8628
570 0FN 0.8626
571 XXP 0.8620
572 FB1 0.8619
573 QAT 0.8616
574 4JT 0.8615
575 NMJ 0.8615
576 HA7 0.8614
577 ICO 0.8613
578 CAQ 0.8613
579 HNQ 0.8613
580 DIE 0.8610
581 NCA 0.8610
582 GLY PRO 0.8605
583 IUR 0.8604
584 1P3 0.8604
585 URP 0.8602
586 18N 0.8597
587 MIG 0.8590
588 SHA 0.8579
589 4CS 0.8576
590 4NG 0.8572
591 4NC 0.8563
592 OA3 0.8559
593 DBX 0.8558
594 2A7 0.8553
595 HIO 0.8553
596 XYL 0.8553
597 ICC 0.8551
598 FA3 0.8547
599 8WT 0.8543
600 7ME 0.8538
601 GLU 0.8527
602 DQA 0.8523
603 ECE 0.8521
604 XUL 0.8521
605 3HB 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IBN; Ligand: I1N; 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: 2ibn.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2IBN; Ligand: I1N; 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: 2ibn.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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