Receptor
PDB id Resolution Class Description Source Keywords
6i6r 2.02 Å EC: 3.2.1.76 NEW IRREVERSIBLE A-L-IDURONIDASE INHIBITORS AND ACTIVITY-BAS HOMO SAPIENS IDURONIDASE INHIBITORS GH39 HYDROLASE
Ref.: NEW IRREVERSIBLE ALPHA-L-IDURONIDASE INHIBITORS AND ACTIVITY-BASED PROBES. CHEMISTRY V. 24 19081 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:707;
B:707;
A:708;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAG A:705;
B:705;
A:706;
B:706;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
H62 A:704;
B:704;
 Valid;
Invalid;
 none;
none;
 submit data
191.182 C7 H13 N O5 C1[C@...
NAG NAG BMA C:1;
D:1;
 Invalid;
Invalid;
 none;
none;
 submit data
570.545 n/a O=C(N...
CL A:710;
B:708;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
TLA A:709;
 Invalid;
 none;
 submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6I6R 2.02 Å EC: 3.2.1.76 NEW IRREVERSIBLE A-L-IDURONIDASE INHIBITORS AND ACTIVITY-BAS HOMO SAPIENS IDURONIDASE INHIBITORS GH39 HYDROLASE
Ref.: NEW IRREVERSIBLE ALPHA-L-IDURONIDASE INHIBITORS AND ACTIVITY-BASED PROBES. CHEMISTRY V. 24 19081 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6I6R - H62 C7 H13 N O5 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6I6R - H62 C7 H13 N O5 C1[C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6I6R - H62 C7 H13 N O5 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: H62; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 H62 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: H62; Similar ligands found: 570
No: Ligand Similarity coefficient
1 H6B 0.9498
2 ZXD 0.9353
3 XXR 0.9306
4 DOB 0.9292
5 FA0 0.9251
6 5CU 0.9243
7 MAN 0.9240
8 BDP 0.9199
9 BHA 0.9199
10 5NU 0.9185
11 4M0 0.9152
12 TTL 0.9140
13 B0D 0.9132
14 4AA 0.9130
15 B57 0.9128
16 GLC 0.9126
17 GXL 0.9122
18 GCU 0.9122
19 ASC 0.9120
20 93K 0.9110
21 5QX 0.9105
22 MYJ 0.9104
23 DHB 0.9099
24 SHG 0.9096
25 TAR 0.9090
26 BMA 0.9089
27 SAL 0.9088
28 4NC 0.9086
29 RAM 0.9080
30 INO 0.9079
31 KJY 0.9075
32 5DI 0.9073
33 95Z 0.9071
34 MNM 0.9063
35 GAF 0.9056
36 P9P 0.9052
37 BE2 0.9051
38 2HO 0.9050
39 ADA 0.9050
40 RIB 0.9048
41 GCS 0.9046
42 BGC 0.9040
43 GIV 0.9038
44 CN0 0.9031
45 VNL 0.9030
46 GCV 0.9028
47 4HC 0.9026
48 E7Z 0.9024
49 F31 0.9022
50 8WO 0.9022
51 5RG 0.9022
52 KOJ 0.9020
53 PA1 0.9013
54 5RO 0.9012
55 WOO 0.9007
56 FBT 0.9005
57 6F0 0.9002
58 GLF 0.9001
59 QSB 0.9001
60 FUL 0.9000
61 GRE 0.9000
62 NOY 0.8999
63 7A2 0.8999
64 3HA 0.8996
65 G4D 0.8995
66 NPO 0.8995
67 QX4 0.8992
68 PHB 0.8989
69 FUC 0.8988
70 DBH 0.8985
71 4NG 0.8984
72 5M0 0.8980
73 9TZ 0.8980
74 3SK 0.8979
75 CHB 0.8979
76 5RN 0.8978
77 BM3 0.8978
78 IFP 0.8977
79 ASO 0.8976
80 GTQ 0.8976
81 4P0 0.8975
82 3U4 0.8975
83 3DO 0.8972
84 JKE 0.8971
85 0P6 0.8971
86 NOJ 0.8968
87 GAL 0.8967
88 ES6 0.8967
89 X6X 0.8966
90 G2F 0.8966
91 3FH 0.8960
92 GLA 0.8958
93 XAN 0.8957
94 6M1 0.8956
95 5OB 0.8955
96 PAB 0.8951
97 LSA 0.8951
98 SOE 0.8949
99 I3A 0.8944
100 CTS 0.8943
101 IFL 0.8943
102 X05 0.8942
103 680 0.8942
104 9TW 0.8941
105 DFU 0.8940
106 9DG 0.8939
107 MO8 0.8938
108 XX3 0.8937
109 B62 0.8936
110 DQU 0.8933
111 4RW 0.8932
112 MFU 0.8930
113 QIC 0.8929
114 FUF 0.8928
115 DHK 0.8926
116 2H5 0.8925
117 5MK 0.8925
118 GLT 0.8924
119 54G 0.8924
120 4Z4 0.8923
121 15L 0.8922
122 ICO 0.8922
123 GUN 0.8920
124 VK3 0.8920
125 MVL 0.8919
126 0HO 0.8919
127 ODO 0.8916
128 IPB 0.8916
129 6M4 0.8915
130 4JQ 0.8915
131 GDE 0.8914
132 RIP 0.8913
133 8EZ 0.8913
134 LGC 0.8912
135 XX2 0.8912
136 EKZ 0.8912
137 FYU 0.8910
138 289 0.8910
139 NNO 0.8909
140 FHN 0.8909
141 G3F 0.8908
142 1U6 0.8908
143 GYP 0.8907
144 PBZ 0.8906
145 TLA 0.8904
146 SWA 0.8900
147 4A3 0.8899
148 FHB 0.8899
149 3NY 0.8899
150 MS9 0.8897
151 AFR 0.8896
152 CIT 0.8896
153 HHA 0.8895
154 DBX 0.8894
155 Q6T 0.8893
156 X09 0.8892
157 LT2 0.8892
158 JLZ 0.8890
159 DMJ 0.8890
160 2ZM 0.8883
161 HQD 0.8882
162 3PF 0.8881
163 3M0 0.8881
164 GCB 0.8881
165 Z82 0.8880
166 KBB 0.8879
167 6NT 0.8878
168 7HQ 0.8876
169 ARW 0.8873
170 X0V 0.8873
171 AC6 0.8872
172 KBG 0.8872
173 3HM 0.8868
174 FRU 0.8866
175 IHB 0.8866
176 4YO 0.8866
177 M1A 0.8861
178 3A9 0.8859
179 3F0 0.8859
180 RNS 0.8859
181 7D2 0.8858
182 BZX 0.8858
183 URC 0.8856
184 IFM 0.8855
185 TH7 0.8855
186 I1N 0.8854
187 MFB 0.8853
188 67N 0.8851
189 R9S 0.8849
190 LCN 0.8849
191 0HN 0.8848
192 GTR 0.8848
193 AHR 0.8846
194 7B4 0.8845
195 3IT 0.8844
196 4MA 0.8840
197 B53 0.8839
198 44V 0.8838
199 6NI 0.8837
200 FX1 0.8836
201 948 0.8836
202 ISD 0.8836
203 HBD 0.8836
204 SRT 0.8836
205 HJP 0.8835
206 IT9 0.8834
207 BDF 0.8834
208 MWP 0.8832
209 4M4 0.8831
210 EUG 0.8831
211 P72 0.8831
212 2FY 0.8830
213 8H8 0.8830
214 F05 0.8830
215 BZ3 0.8829
216 VNJ 0.8829
217 4SV 0.8828
218 HMH 0.8828
219 IPM 0.8826
220 FBV 0.8826
221 ABI 0.8826
222 1F1 0.8821
223 RHU 0.8820
224 7W1 0.8820
225 SVD 0.8819
226 3RK 0.8819
227 CGB 0.8817
228 FA1 0.8816
229 QSH 0.8815
230 9MG 0.8814
231 9FL 0.8814
232 FOT 0.8813
233 INE 0.8813
234 GXY 0.8813
235 FDB 0.8811
236 5NI 0.8809
237 FA3 0.8807
238 94B 0.8804
239 NSG 0.8803
240 GNL 0.8803
241 ARA 0.8803
242 4P5 0.8802
243 CBF 0.8802
244 ARB 0.8801
245 DIG 0.8799
246 AZ8 0.8799
247 XQ0 0.8799
248 BCU 0.8796
249 HMU 0.8796
250 MT5 0.8796
251 CDI 0.8796
252 M2K 0.8796
253 INS 0.8795
254 G5V 0.8793
255 EA1 0.8793
256 12Q 0.8792
257 SEJ 0.8791
258 3DM 0.8791
259 2EC 0.8791
260 GOO 0.8791
261 KJH 0.8789
262 XYS 0.8788
263 DGJ 0.8787
264 FSW 0.8787
265 PE0 0.8787
266 YIO 0.8787
267 2GS 0.8786
268 2ZQ 0.8786
269 0FN 0.8785
270 86J 0.8784
271 Z5P 0.8784
272 IP0 0.8784
273 24B 0.8783
274 ZZT 0.8783
275 1P3 0.8783
276 7VS 0.8782
277 1Y6 0.8782
278 SKM 0.8782
279 NGO 0.8781
280 2TQ 0.8780
281 HA7 0.8779
282 DQA 0.8779
283 JAW 0.8779
284 1LQ 0.8776
285 MA3 0.8776
286 3WA 0.8774
287 EVA 0.8774
288 AMG 0.8773
289 GDL 0.8772
290 FB1 0.8772
291 XLS 0.8771
292 SHA 0.8770
293 8TX 0.8769
294 HQT 0.8768
295 HXX 0.8767
296 4FH 0.8767
297 FUB 0.8766
298 GAB 0.8766
299 ES7 0.8765
300 9PY 0.8765
301 Q24 0.8764
302 V55 0.8764
303 1P8 0.8764
304 3HB 0.8762
305 ISN 0.8762
306 H42 0.8761
307 MBG 0.8761
308 3NT 0.8760
309 LXC 0.8758
310 AKH 0.8756
311 2FG 0.8756
312 AQO 0.8756
313 HX3 0.8756
314 3XX 0.8755
315 IJZ 0.8755
316 TWO 0.8753
317 PRF 0.8753
318 5WV 0.8749
319 4SX 0.8748
320 MR1 0.8747
321 RPQ 0.8747
322 EYK 0.8747
323 37T 0.8745
324 PYQ 0.8745
325 KIF 0.8745
326 3Z8 0.8745
327 DEE 0.8743
328 DBJ 0.8742
329 FH2 0.8740
330 8TW 0.8740
331 F34 0.8739
332 KKN 0.8739
333 M5K 0.8738
334 MZB 0.8738
335 LNR 0.8736
336 NDG 0.8735
337 MSN 0.8735
338 MEW 0.8734
339 FLC 0.8734
340 TGX 0.8733
341 F1A 0.8732
342 8CM 0.8731
343 UFV 0.8731
344 7ZE 0.8731
345 XHP 0.8730
346 BNT 0.8729
347 ANN 0.8726
348 2ZV 0.8726
349 DIE 0.8726
350 AZA 0.8725
351 7WV 0.8724
352 2MN 0.8724
353 ALL 0.8724
354 HBA 0.8724
355 OVV 0.8724
356 TSU 0.8723
357 1GN 0.8723
358 HDH 0.8723
359 2HQ 0.8723
360 SKA 0.8722
361 GTZ 0.8721
362 NGT 0.8721
363 SW7 0.8720
364 CTL 0.8720
365 25W 0.8719
366 7A8 0.8719
367 COU 0.8719
368 44W 0.8718
369 JZ3 0.8718
370 NTZ 0.8714
371 PQ0 0.8713
372 AJ2 0.8713
373 24W 0.8712
374 4JT 0.8711
375 5QY 0.8711
376 FDK 0.8710
377 R8V 0.8710
378 GOX 0.8710
379 3BU 0.8709
380 NK 0.8708
381 PFB 0.8708
382 FDR 0.8708
383 7W4 0.8706
384 BEA 0.8705
385 NQ 0.8704
386 293 0.8703
387 3ID 0.8700
388 DOR 0.8700
389 NSP 0.8700
390 SEP 0.8697
391 JXN 0.8697
392 Q88 0.8697
393 51R 0.8697
394 HH5 0.8695
395 G3E 0.8695
396 AZ9 0.8693
397 XXG 0.8693
398 DMD 0.8692
399 CWS 0.8691
400 6CS 0.8691
401 53C 0.8691
402 32O 0.8690
403 1WD 0.8690
404 7VJ 0.8689
405 JBE 0.8688
406 141 0.8688
407 2AQ 0.8687
408 IF7 0.8687
409 FCR 0.8685
410 KUF 0.8684
411 4FS 0.8684
412 IGA 0.8684
413 VOH 0.8682
414 42C 0.8682
415 DNF 0.8681
416 TEP 0.8681
417 OCH 0.8680
418 A2F 0.8679
419 3AB 0.8679
420 NMJ 0.8679
421 PXL 0.8678
422 2LP 0.8677
423 OAF 0.8675
424 1U5 0.8675
425 6VD 0.8674
426 3OC 0.8674
427 4XR 0.8673
428 RXA 0.8673
429 C2Y 0.8672
430 ES5 0.8672
431 03V 0.8671
432 SN4 0.8671
433 M1Q 0.8671
434 C2U 0.8671
435 VXX 0.8670
436 TTY 0.8670
437 4TU 0.8668
438 AHB 0.8668
439 3MG 0.8668
440 5XC 0.8668
441 NDM 0.8667
442 SXS 0.8667
443 SOR 0.8666
444 SE2 0.8666
445 DX4 0.8664
446 K5W 0.8664
447 2CK 0.8663
448 4CS 0.8662
449 32X 0.8661
450 HHT 0.8661
451 XUL 0.8660
452 5NE 0.8660
453 3BZ 0.8660
454 6AP 0.8659
455 OTW 0.8657
456 290 0.8655
457 OA3 0.8652
458 0FO 0.8651
459 LDP 0.8651
460 OMD 0.8651
461 SFU 0.8650
462 7NI 0.8650
463 15N 0.8649
464 J5I 0.8649
465 CFP 0.8647
466 8S0 0.8647
467 SF9 0.8646
468 7MK 0.8646
469 JB5 0.8645
470 EOL 0.8645
471 SLC 0.8644
472 149 0.8644
473 SX1 0.8643
474 FP1 0.8642
475 F0J 0.8641
476 D48 0.8640
477 2AS 0.8639
478 NGW 0.8639
479 GIO 0.8639
480 CAX 0.8638
481 0R0 0.8637
482 UAN 0.8636
483 GYE 0.8636
484 4XV 0.8635
485 1SQ 0.8634
486 MQN 0.8633
487 2BG 0.8632
488 GBN 0.8632
489 329 0.8632
490 OXZ 0.8632
491 CLZ 0.8631
492 1NP 0.8630
493 8GC 0.8629
494 8ZE 0.8628
495 L7T 0.8628
496 1P7 0.8627
497 MUA 0.8627
498 GZL 0.8626
499 UNC 0.8626
500 TAG 0.8626
501 6ME 0.8624
502 KGK 0.8624
503 N5J 0.8623
504 AZF 0.8623
505 GIF 0.8622
506 SIF 0.8622
507 DIU 0.8620
508 5SG 0.8619
509 ADZ 0.8619
510 5WY 0.8619
511 42J 0.8618
512 NID 0.8617
513 5IQ 0.8617
514 IV2 0.8615
515 0JD 0.8615
516 ES0 0.8614
517 G6D 0.8612
518 UEG 0.8612
519 AMH 0.8612
520 GOG 0.8611
521 5Q0 0.8610
522 JPZ 0.8607
523 261 0.8607
524 2HU 0.8606
525 9R5 0.8606
526 4YS 0.8605
527 NDH 0.8604
528 DFB 0.8603
529 4VP 0.8599
530 5NS 0.8596
531 52C 0.8595
532 AAS 0.8594
533 SOL 0.8593
534 PXM 0.8591
535 4ME 0.8591
536 HLZ 0.8589
537 ES2 0.8587
538 JDN 0.8587
539 HQ9 0.8586
540 92K 0.8586
541 A7W 0.8582
542 URF 0.8581
543 DHQ 0.8581
544 MVN 0.8581
545 L3Q 0.8581
546 SAN 0.8580
547 0N7 0.8579
548 DIN 0.8577
549 92P 0.8575
550 QAS 0.8565
551 5HN 0.8564
552 R8A 0.8563
553 826 0.8562
554 4TE 0.8562
555 PFL 0.8557
556 ZZ8 0.8547
557 XYH 0.8546
558 4XS 0.8538
559 RBL 0.8535
560 HIO 0.8535
561 3C7 0.8534
562 LTM 0.8534
563 ONR 0.8525
564 SNE 0.8522
565 174 0.8522
566 1SV 0.8520
567 8OZ 0.8519
568 D3M 0.8517
569 KDO 0.8516
570 KDF 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6I6R; Ligand: H62; 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: 6i6r.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6I6R; Ligand: H62; 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: 6i6r.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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