Receptor
PDB id Resolution Class Description Source Keywords
4JFU 1.66 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF A BACTERIAL FUCOSIDASE WITH IMINOSUGAR BACTEROIDES THETAIOTAOMICRON ALPHA-L-FUCOSIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ALPHA-L-FUCOSIDASE INHIBITION BY PYRROLIDINE-FERROC HYBRIDS: RATIONALIZATION OF LIGAND-BINDING PROPERTI STRUCTURAL STUDIES. CHEMISTRY V. 19 9526 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMD B:504;
A:504;
A:505;
B:503;
B:505;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
SO4 B:502;
A:503;
A:502;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GOL A:508;
B:506;
A:506;
A:507;
A:509;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
K80 A:501;
B:501;
 Valid;
Valid;
 none;
none;
 submit data
207.269 C12 H17 N O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XIB 2.2 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH D EOXYFUCONOJIRIMYCIN BACTEROIDES THETAIOTAOMICRON FUCOSIDASE HYDROLASE METAL BINDING INHIBITORS
Ref.: STRUCTURAL AND THERMODYNAMIC ANALYSES OF ALPHA-L-FU INHIBITORS. CHEMBIOCHEM V. 11 1971 2010
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PEE - 2OX C13 H16 N4 O2 C[C@H]1[C@....
2 2XII Kd = 63.3 nM TA9 C21 H22 N2 O5 C[C@H]1[C@....
3 2WVS - FUF C6 H11 F O4 C[C@H]1[C@....
4 2WVU - JFZ C12 H15 N O7 C[C@H]1[C@....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 6HZY Ki = 121 uM GYZ C13 H16 N2 O6 C[C@H]1[C@....
7 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
8 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
9 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
10 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
11 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
12 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
13 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
14 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
15 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PEE - 2OX C13 H16 N4 O2 C[C@H]1[C@....
2 2XII Kd = 63.3 nM TA9 C21 H22 N2 O5 C[C@H]1[C@....
3 2WVS - FUF C6 H11 F O4 C[C@H]1[C@....
4 2WVU - JFZ C12 H15 N O7 C[C@H]1[C@....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 6HZY Ki = 121 uM GYZ C13 H16 N2 O6 C[C@H]1[C@....
7 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
8 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
9 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
10 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
11 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
12 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
13 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
14 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
15 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PEE - 2OX C13 H16 N4 O2 C[C@H]1[C@....
2 2XII Kd = 63.3 nM TA9 C21 H22 N2 O5 C[C@H]1[C@....
3 2WVS - FUF C6 H11 F O4 C[C@H]1[C@....
4 2WVU - JFZ C12 H15 N O7 C[C@H]1[C@....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 6HZY Ki = 121 uM GYZ C13 H16 N2 O6 C[C@H]1[C@....
7 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
8 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
9 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
10 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
11 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
12 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
13 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
14 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
15 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: K80; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 K80 1 1
2 1KN 0.641026 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: K80; Similar ligands found: 564
No: Ligand Similarity coefficient
1 16Z 0.9635
2 EAT 0.9506
3 PIR 0.9488
4 URI 0.9477
5 HNK 0.9452
6 HNL 0.9410
7 HNH 0.9405
8 50C 0.9401
9 KTJ 0.9384
10 5AE 0.9379
11 92G 0.9377
12 9W5 0.9361
13 XDK 0.9357
14 1Z6 0.9351
15 QUS 0.9349
16 CTN 0.9347
17 TT4 0.9323
18 L13 0.9322
19 DTY 0.9301
20 RLG 0.9289
21 TYR 0.9289
22 7ZL 0.9278
23 CH9 0.9258
24 PFF 0.9242
25 CK2 0.9240
26 BPY 0.9239
27 JRB 0.9237
28 R20 0.9236
29 TYU 0.9222
30 1A7 0.9217
31 2TU 0.9214
32 CK1 0.9212
33 X48 0.9211
34 GEO 0.9209
35 JAH 0.9208
36 2B4 0.9207
37 URD 0.9205
38 CTD 0.9204
39 C53 0.9204
40 PPY 0.9201
41 PJW 0.9188
42 A5E 0.9186
43 A4N 0.9185
44 TCC 0.9184
45 ENO 0.9176
46 N2Y 0.9175
47 YIE 0.9172
48 28A 0.9169
49 BNL 0.9167
50 6J9 0.9157
51 FMQ 0.9157
52 363 0.9157
53 6HX 0.9152
54 I5A 0.9151
55 M02 0.9150
56 THU 0.9148
57 T2D 0.9147
58 LL1 0.9141
59 L5V 0.9141
60 THM 0.9139
61 PCS 0.9137
62 HQJ 0.9135
63 E3X 0.9134
64 ZEB 0.9133
65 HL4 0.9130
66 6ZX 0.9128
67 W29 0.9125
68 TZM 0.9123
69 DCZ 0.9117
70 DNB 0.9116
71 A7K 0.9113
72 X11 0.9110
73 HX4 0.9108
74 SWX 0.9108
75 0OO 0.9107
76 FCD 0.9106
77 CPZ 0.9100
78 TYC 0.9096
79 36Y 0.9096
80 C0H 0.9095
81 HJH 0.9094
82 EQW 0.9093
83 VBC 0.9091
84 MPV 0.9091
85 7VP 0.9090
86 JSX 0.9090
87 S1D 0.9088
88 DAH 0.9085
89 DUR 0.9085
90 B4O 0.9084
91 FHC 0.9083
92 Y4L 0.9081
93 MXD 0.9079
94 KYN 0.9072
95 BZE 0.9072
96 TMG 0.9072
97 CH8 0.9071
98 FPL 0.9071
99 GVG 0.9070
100 M3E 0.9070
101 0NX 0.9068
102 42R 0.9065
103 MSR 0.9064
104 XCG 0.9064
105 6KT 0.9064
106 B2Y 0.9063
107 MJ5 0.9062
108 TOH 0.9058
109 CC5 0.9058
110 F4K 0.9057
111 NCT 0.9054
112 7UZ 0.9053
113 A4T 0.9053
114 BP3 0.9050
115 SNV 0.9049
116 BRH 0.9048
117 A6H 0.9048
118 8OE 0.9048
119 MZR 0.9047
120 ODK 0.9045
121 2PK 0.9045
122 5O6 0.9043
123 JF6 0.9043
124 TB8 0.9043
125 8OB 0.9042
126 RBV 0.9042
127 FTV 0.9041
128 AOT 0.9038
129 3VQ 0.9037
130 4PN 0.9035
131 A9K 0.9033
132 4LW 0.9032
133 9UL 0.9030
134 F16 0.9029
135 2PV 0.9028
136 FZM 0.9028
137 ONR 0.9027
138 2UB 0.9025
139 977 0.9024
140 AVA 0.9023
141 A7Q 0.9020
142 D3G 0.9020
143 GT4 0.9016
144 PHE 0.9015
145 BP7 0.9013
146 HX8 0.9013
147 TRP 0.9013
148 SV4 0.9012
149 4CF 0.9012
150 6SD 0.9011
151 1VK 0.9006
152 HFA 0.9002
153 G14 0.9002
154 3VW 0.9001
155 6HO 0.9001
156 54E 0.9000
157 TIA 0.8998
158 E0O 0.8998
159 2D2 0.8997
160 ZRK 0.8996
161 2QC 0.8988
162 BQ2 0.8985
163 A4Q 0.8984
164 SQ4 0.8983
165 VM1 0.8982
166 EN1 0.8982
167 5AD 0.8982
168 4LV 0.8982
169 DXK 0.8979
170 QME 0.8976
171 8D6 0.8975
172 2LT 0.8973
173 DPN 0.8972
174 SQP 0.8972
175 9B3 0.8972
176 1L5 0.8972
177 4I8 0.8971
178 YOF 0.8970
179 9FG 0.8969
180 LJ3 0.8968
181 MPK 0.8967
182 3QO 0.8967
183 YE6 0.8966
184 FWD 0.8964
185 9FH 0.8961
186 80G 0.8960
187 1XA 0.8959
188 PH3 0.8958
189 C82 0.8957
190 3IL 0.8956
191 HWD 0.8956
192 4BF 0.8954
193 ERZ 0.8953
194 AWE 0.8950
195 GNW 0.8947
196 B21 0.8946
197 CWD 0.8946
198 DDU 0.8945
199 0F9 0.8945
200 BWD 0.8944
201 RQD 0.8944
202 6J5 0.8944
203 JFS 0.8943
204 KWB 0.8942
205 5VL 0.8939
206 P4L 0.8938
207 S0E 0.8938
208 5E5 0.8937
209 Z70 0.8936
210 WVV 0.8932
211 0UL 0.8930
212 26C 0.8930
213 OX2 0.8927
214 L15 0.8927
215 JGB 0.8924
216 ADN 0.8923
217 MIL 0.8922
218 NFA 0.8921
219 P81 0.8921
220 3D8 0.8919
221 DCN 0.8918
222 MUK 0.8912
223 DHZ 0.8910
224 KF5 0.8910
225 DC5 0.8910
226 BZQ 0.8910
227 OA1 0.8909
228 848 0.8907
229 54F 0.8907
230 AR3 0.8907
231 PHI 0.8906
232 B2T 0.8904
233 UUA 0.8903
234 IWD 0.8903
235 0SY 0.8903
236 DHC 0.8902
237 MMS 0.8901
238 1WC 0.8900
239 S2P 0.8899
240 PF1 0.8898
241 8UY 0.8897
242 PQS 0.8897
243 833 0.8896
244 A29 0.8894
245 GZ2 0.8893
246 ZZA 0.8892
247 IYR 0.8892
248 M1Z 0.8892
249 HXY 0.8890
250 V2Z 0.8890
251 9VQ 0.8889
252 FF2 0.8888
253 LDC 0.8887
254 SQ7 0.8885
255 1ZC 0.8883
256 F40 0.8881
257 795 0.8881
258 5FD 0.8880
259 J9Q 0.8880
260 0LO 0.8880
261 TJM 0.8877
262 4HB 0.8877
263 B86 0.8873
264 2F6 0.8873
265 492 0.8872
266 C6Z 0.8872
267 0DN 0.8871
268 1FL 0.8869
269 TR4 0.8869
270 TI7 0.8869
271 HIS 0.8868
272 C4E 0.8868
273 Q04 0.8868
274 A8Q 0.8868
275 H4B 0.8866
276 11X 0.8866
277 1V1 0.8863
278 5B2 0.8861
279 Q06 0.8860
280 SHI 0.8860
281 P2L 0.8860
282 78U 0.8860
283 5BT 0.8860
284 AUV 0.8859
285 HC4 0.8858
286 6P3 0.8857
287 4FP 0.8857
288 6NZ 0.8857
289 LR8 0.8857
290 89J 0.8855
291 SQV 0.8854
292 0A1 0.8854
293 TMC 0.8854
294 BVS 0.8853
295 1CY 0.8849
296 5CD 0.8846
297 N9J 0.8845
298 46P 0.8844
299 MCY 0.8843
300 C2M 0.8842
301 1A5 0.8842
302 TCL 0.8841
303 7QS 0.8841
304 PUR 0.8838
305 72E 0.8835
306 BP6 0.8835
307 A73 0.8833
308 NK5 0.8832
309 3IP 0.8831
310 20D 0.8831
311 IQQ 0.8830
312 XIF XYP 0.8829
313 XYP XIF 0.8829
314 3B4 0.8828
315 U4J 0.8828
316 CLU 0.8827
317 IA2 0.8827
318 ZEZ 0.8827
319 XRS 0.8826
320 AMR 0.8820
321 4MP 0.8820
322 2GD 0.8819
323 VC3 0.8817
324 A4D 0.8817
325 VXX 0.8817
326 A5Q 0.8816
327 14N 0.8815
328 NOS 0.8815
329 27K 0.8815
330 L5D 0.8814
331 F18 0.8814
332 HIC 0.8813
333 9CE 0.8813
334 4ZF 0.8812
335 22F 0.8812
336 WOE 0.8811
337 4AU 0.8811
338 4XF 0.8810
339 YTX 0.8809
340 XDE 0.8809
341 ALE 0.8809
342 D9Z 0.8809
343 AMQ 0.8809
344 HH6 0.8809
345 4FF 0.8808
346 TIH 0.8806
347 S0G 0.8805
348 S7A 0.8805
349 JF8 0.8805
350 HPR 0.8804
351 1BN 0.8804
352 0FR 0.8803
353 36M 0.8803
354 CP6 0.8802
355 BCK 0.8801
356 7O4 0.8798
357 P7Y 0.8795
358 DTR 0.8794
359 9PL 0.8794
360 1AJ 0.8791
361 49P 0.8790
362 C1M 0.8789
363 S0D 0.8788
364 3AD 0.8786
365 S0W 0.8785
366 5F8 0.8783
367 HCI 0.8781
368 1SF 0.8781
369 LSQ 0.8781
370 5N5 0.8781
371 7QD 0.8781
372 A 0.8780
373 61M 0.8779
374 1XS 0.8779
375 BTM 0.8778
376 S0F 0.8776
377 GAE 0.8776
378 H70 0.8776
379 J27 0.8776
380 79W 0.8775
381 X6P 0.8773
382 L2K 0.8773
383 1DA 0.8770
384 2M7 0.8768
385 FB4 0.8767
386 PIM 0.8766
387 GLR 0.8766
388 PLP 0.8765
389 A6Z 0.8762
390 BSA 0.8761
391 HJ7 0.8761
392 E9P 0.8760
393 M3H 0.8759
394 I2E 0.8758
395 ARJ 0.8758
396 NOC 0.8758
397 5OO 0.8757
398 1FD 0.8757
399 YZM 0.8756
400 IOP 0.8754
401 MJW 0.8752
402 AJD 0.8751
403 XYS XYP 0.8751
404 TZF 0.8750
405 ZME 0.8750
406 4EU 0.8750
407 PQM 0.8749
408 56D 0.8749
409 PO6 0.8748
410 OQC 0.8748
411 PBQ 0.8748
412 AHU 0.8747
413 AOY 0.8747
414 0BP 0.8746
415 AD3 0.8746
416 M6H 0.8746
417 JZA 0.8746
418 7L4 0.8744
419 2JX 0.8744
420 5I5 0.8744
421 GB4 0.8743
422 FHI 0.8743
423 A9B 0.8742
424 AVI 0.8742
425 XIZ 0.8741
426 N1E 0.8740
427 2JM 0.8740
428 NIY 0.8739
429 CUQ 0.8737
430 3Y7 0.8737
431 WCU 0.8736
432 4Z1 0.8736
433 5TT 0.8733
434 ID2 0.8732
435 7Q1 0.8732
436 F1X 0.8731
437 4GU 0.8727
438 272 0.8726
439 JPQ 0.8721
440 Q4G 0.8720
441 ZIQ 0.8720
442 HHH 0.8717
443 KDG 0.8715
444 R2P 0.8712
445 MP5 0.8708
446 LJ4 0.8706
447 CS2 0.8703
448 EAJ 0.8700
449 3CA 0.8699
450 7R4 0.8698
451 XDN XYP 0.8697
452 DXG 0.8694
453 M5E 0.8693
454 L1T 0.8693
455 GWM 0.8692
456 DEW 0.8690
457 LGT 0.8689
458 6J3 0.8687
459 XI7 0.8686
460 6Q3 0.8684
461 XYP XDN 0.8683
462 XIL 0.8683
463 U13 0.8682
464 KPV 0.8682
465 H48 0.8681
466 TYE 0.8681
467 36E 0.8679
468 J4K 0.8679
469 HLP 0.8679
470 6C4 0.8676
471 TCA 0.8676
472 LVD 0.8674
473 A51 0.8671
474 B23 0.8671
475 ZEC 0.8671
476 F63 0.8670
477 EVF 0.8668
478 XDL XYP 0.8667
479 FK8 0.8666
480 6MD 0.8663
481 OLU 0.8662
482 DBS 0.8661
483 TU0 0.8660
484 EF2 0.8658
485 N3W 0.8655
486 B40 0.8655
487 28B 0.8654
488 47V 0.8652
489 4VY 0.8651
490 LI7 0.8649
491 9X3 0.8644
492 ICB 0.8643
493 AU8 0.8642
494 RA7 0.8642
495 LNR 0.8641
496 DXP 0.8641
497 4NS 0.8641
498 OTR 0.8640
499 PPT 0.8638
500 GFE 0.8637
501 8V8 0.8636
502 F4E 0.8636
503 0OL 0.8635
504 AVX 0.8634
505 K48 0.8631
506 EVO 0.8629
507 HSX 0.8627
508 HPP 0.8627
509 ZZU 0.8627
510 J9N 0.8625
511 CBQ 0.8624
512 BQ5 0.8621
513 DI6 0.8620
514 AHC 0.8619
515 Y3J 0.8618
516 657 0.8617
517 AAN 0.8616
518 JCZ 0.8615
519 PAU 0.8615
520 6L6 0.8615
521 SOR 0.8614
522 GOE 0.8613
523 AVJ 0.8611
524 6PB 0.8609
525 54X 0.8609
526 RPP 0.8608
527 FT2 0.8604
528 JD7 0.8603
529 MTA 0.8603
530 OOG 0.8602
531 RKN 0.8601
532 6H2 0.8600
533 6TZ 0.8599
534 RP5 0.8598
535 CFA 0.8597
536 N7I 0.8591
537 K3Y 0.8585
538 JR2 0.8585
539 6DQ 0.8584
540 7MW 0.8583
541 H35 0.8582
542 8U3 0.8582
543 XFE 0.8578
544 6C9 0.8578
545 6C8 0.8578
546 22L 0.8578
547 791 0.8578
548 5FL 0.8574
549 C0W 0.8573
550 KMY 0.8571
551 96Z 0.8570
552 5P3 0.8569
553 8CB 0.8569
554 P9E 0.8561
555 STT 0.8559
556 BGP 0.8557
557 B1J 0.8557
558 2KU 0.8552
559 6WR 0.8550
560 613 0.8544
561 173 0.8535
562 PLR 0.8534
563 15Q 0.8534
564 ISC 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback