Receptor
PDB id Resolution Class Description Source Keywords
4J28 1.73 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF A GH29 ALPHA-L-FUCOSIDASE GH29 FROM BAC THETAIOTAOMICRON IN COMPLEX WITH A 5-MEMBERED IMINOCYCLITOL BACTEROIDES THETAIOTAOMICRON ALPHA-L-FUCOSIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THREE DIMENSIONAL STRUCTURE OF A BACTERIAL ALPHA-L-FUCOSIDASE WITH A 5-MEMBERED IMINOCYCLITOL INHIBITOR. BIOORG.MED.CHEM. V. 21 4751 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMD A:502;
B:502;
A:504;
A:505;
A:506;
A:503;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
SO4 B:503;
A:507;
A:509;
A:508;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GOL A:510;
B:504;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
EAT B:501;
A:501;
 Valid;
Valid;
 none;
none;
 Ki = 2 uM
233.266 C12 H15 N3 O2 C[C@H...
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: EAT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EAT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EAT; Similar ligands found: 580
No: Ligand Similarity coefficient
1 1KN 0.9601
2 K80 0.9506
3 2M7 0.9454
4 QME 0.9434
5 16Z 0.9434
6 833 0.9383
7 MR6 0.9378
8 L2K 0.9351
9 S0D 0.9342
10 6H2 0.9317
11 WCU 0.9299
12 XCG 0.9295
13 FZM 0.9290
14 ZRK 0.9282
15 0SY 0.9276
16 OLU 0.9276
17 IMK 0.9271
18 3IP 0.9260
19 28A 0.9247
20 F18 0.9246
21 TMG 0.9232
22 CBE 0.9229
23 BBY 0.9228
24 LR2 0.9220
25 YE6 0.9213
26 AOY 0.9206
27 9JT 0.9200
28 2P3 0.9199
29 47V 0.9199
30 4G2 0.9198
31 0UL 0.9178
32 0OK 0.9177
33 A51 0.9156
34 G14 0.9153
35 TH1 0.9152
36 MZR 0.9151
37 1A5 0.9150
38 PQM 0.9146
39 P2L 0.9144
40 XYS XYP 0.9143
41 C4E 0.9142
42 KW7 0.9141
43 ADN 0.9137
44 5E5 0.9134
45 7EH 0.9134
46 DFL 0.9133
47 JF8 0.9128
48 2QU 0.9127
49 MR5 0.9127
50 AVX 0.9126
51 5F1 0.9123
52 IDZ 0.9122
53 FCD 0.9120
54 FHV 0.9118
55 20D 0.9118
56 XYP XYP 0.9113
57 4AU 0.9107
58 9CE 0.9106
59 SZ5 0.9103
60 5AD 0.9102
61 XYS XYS 0.9102
62 363 0.9100
63 MR4 0.9099
64 68B 0.9098
65 4CN 0.9095
66 5C1 0.9090
67 P4L 0.9089
68 1V1 0.9087
69 4FF 0.9085
70 ODK 0.9078
71 Q2S 0.9078
72 XYA 0.9076
73 3F4 0.9074
74 3D8 0.9073
75 MJW 0.9070
76 URI 0.9070
77 PQS 0.9066
78 6WR 0.9063
79 5FD 0.9059
80 RGK 0.9057
81 ZZA 0.9056
82 92G 0.9055
83 XYP XDN 0.9055
84 RSV 0.9049
85 11X 0.9047
86 TOH 0.9045
87 F40 0.9045
88 A73 0.9040
89 2D2 0.9035
90 14N 0.9033
91 X48 0.9031
92 H75 0.9029
93 25F 0.9027
94 XDL XYP 0.9026
95 GNW 0.9023
96 NOS 0.9020
97 FYR 0.9019
98 ARJ 0.9016
99 NOC 0.9016
100 JCZ 0.9016
101 ERZ 0.9015
102 RBV 0.9015
103 8D6 0.9012
104 5CD 0.9012
105 XDN XYP 0.9011
106 397 0.9007
107 FC2 0.9005
108 8OB 0.9001
109 50C 0.8999
110 6P3 0.8999
111 3VQ 0.8999
112 2JX 0.8998
113 EQW 0.8997
114 4EU 0.8997
115 848 0.8996
116 ZRL 0.8995
117 4ZF 0.8992
118 0DF 0.8992
119 26C 0.8990
120 2PV 0.8986
121 BVS 0.8982
122 A 0.8982
123 TJM 0.8982
124 5M2 0.8981
125 XIL 0.8981
126 TCC 0.8980
127 2PK 0.8980
128 AD3 0.8979
129 GAT 0.8978
130 IMH 0.8978
131 0ON 0.8977
132 3D1 0.8976
133 FCW 0.8975
134 S1D 0.8975
135 KWB 0.8974
136 NKI 0.8973
137 CTN 0.8972
138 A9B 0.8971
139 C4F 0.8971
140 9FH 0.8971
141 5N5 0.8970
142 6EL 0.8970
143 TYR 0.8970
144 KYN 0.8969
145 7G0 0.8969
146 A6H 0.8968
147 1DA 0.8968
148 Q11 0.8967
149 DTY 0.8967
150 8OE 0.8965
151 72E 0.8964
152 VBC 0.8960
153 N2Y 0.8959
154 U13 0.8958
155 D9Z 0.8956
156 B21 0.8956
157 1AJ 0.8954
158 TRP 0.8954
159 LR8 0.8954
160 7L4 0.8954
161 2L1 0.8954
162 JSX 0.8953
163 MTA 0.8953
164 4GU 0.8952
165 TIA 0.8951
166 0OO 0.8950
167 CC5 0.8950
168 3AD 0.8949
169 NE2 0.8949
170 EMU 0.8947
171 XYP XIF 0.8947
172 XIF XYP 0.8947
173 I2E 0.8944
174 A4N 0.8944
175 7ZO 0.8939
176 TIZ 0.8939
177 NEO 0.8939
178 5S9 0.8938
179 W29 0.8937
180 JAH 0.8936
181 5AE 0.8935
182 EF2 0.8934
183 BMC 0.8933
184 H4B 0.8930
185 UAY 0.8928
186 CUQ 0.8927
187 DAH 0.8927
188 28B 0.8927
189 6MD 0.8921
190 1ZC 0.8920
191 1XS 0.8919
192 TI7 0.8917
193 BP7 0.8916
194 A5Q 0.8916
195 0NJ 0.8916
196 A4D 0.8915
197 ZSP 0.8913
198 FY8 0.8912
199 5B2 0.8912
200 1Q1 0.8910
201 5O6 0.8909
202 EXG 0.8909
203 TBN 0.8907
204 DXK 0.8906
205 0X2 0.8906
206 A7Q 0.8906
207 THM 0.8900
208 LI7 0.8900
209 NAL 0.8899
210 6DQ 0.8899
211 15Q 0.8898
212 Y3J 0.8896
213 Q9T 0.8895
214 6J5 0.8894
215 JGB 0.8893
216 NQ7 0.8892
217 1PS 0.8892
218 42R 0.8891
219 YIP 0.8888
220 AWE 0.8886
221 X2M 0.8884
222 OUA 0.8881
223 3L1 0.8881
224 PUR 0.8880
225 L5D 0.8880
226 C53 0.8879
227 5P3 0.8877
228 OJD 0.8875
229 5VU 0.8874
230 NK5 0.8872
231 38E 0.8872
232 MMS 0.8870
233 5NN 0.8868
234 FBC 0.8867
235 1V4 0.8866
236 N1E 0.8865
237 LJ4 0.8864
238 56N 0.8863
239 6SD 0.8862
240 79W 0.8861
241 PFF 0.8861
242 PIQ 0.8861
243 OSP 0.8860
244 3CA 0.8859
245 DCN 0.8859
246 IQQ 0.8858
247 A18 0.8858
248 THU 0.8857
249 5P7 0.8857
250 1HP 0.8857
251 08C 0.8857
252 HPR 0.8855
253 5H6 0.8854
254 ENO 0.8850
255 AUV 0.8850
256 AJ4 0.8850
257 5CK 0.8850
258 2QV 0.8847
259 FMQ 0.8846
260 PRH 0.8844
261 JF5 0.8844
262 AFX 0.8842
263 LVP 0.8842
264 7FZ 0.8841
265 0NX 0.8841
266 WLH 0.8841
267 TPM 0.8840
268 6C5 0.8840
269 4BX 0.8839
270 W23 0.8838
271 9W5 0.8838
272 83D 0.8838
273 A5K 0.8830
274 NE1 0.8830
275 HNL 0.8830
276 0OP 0.8829
277 PNP 0.8829
278 PCQ 0.8828
279 VC3 0.8827
280 272 0.8827
281 KPV 0.8826
282 3IL 0.8825
283 SYE 0.8824
284 FT6 0.8824
285 DBS 0.8824
286 EV2 0.8823
287 VUP 0.8821
288 JFS 0.8821
289 5I5 0.8821
290 LJ3 0.8821
291 531 0.8820
292 6BK 0.8819
293 ZTW 0.8819
294 G2V 0.8818
295 2OX 0.8817
296 GJG 0.8817
297 DBM 0.8817
298 FPL 0.8816
299 5WK 0.8816
300 BZM 0.8814
301 M3W 0.8813
302 27M 0.8813
303 1FL 0.8812
304 4FP 0.8812
305 8V8 0.8812
306 FMC 0.8811
307 CJZ 0.8811
308 5ER 0.8810
309 WVV 0.8810
310 A4T 0.8809
311 1V3 0.8808
312 57D 0.8808
313 M83 0.8807
314 E3X 0.8807
315 DUR 0.8807
316 7D7 0.8805
317 FHI 0.8805
318 3Q0 0.8803
319 Z70 0.8802
320 YOF 0.8802
321 6FG 0.8800
322 CX5 0.8799
323 EES 0.8799
324 PLP 0.8798
325 XYP XYS 0.8795
326 78U 0.8794
327 4CF 0.8794
328 A63 0.8793
329 JPQ 0.8793
330 47X 0.8792
331 CUH 0.8790
332 SNV 0.8789
333 H35 0.8788
334 MXD 0.8786
335 IYR 0.8782
336 U4J 0.8781
337 97K 0.8781
338 22F 0.8780
339 0QV 0.8779
340 BX4 0.8779
341 LOT 0.8778
342 MUK 0.8778
343 VT3 0.8778
344 C2M 0.8776
345 4K2 0.8776
346 91F 0.8775
347 TYC 0.8775
348 3GX 0.8774
349 4Z1 0.8773
350 9VQ 0.8773
351 BIO 0.8771
352 7G1 0.8770
353 FWD 0.8770
354 ESJ 0.8767
355 DBE 0.8765
356 HX8 0.8763
357 AJD 0.8761
358 MTP 0.8760
359 1VK 0.8759
360 MJ5 0.8758
361 Y70 0.8758
362 1SF 0.8755
363 FF2 0.8755
364 54E 0.8754
365 JVD 0.8754
366 CFE 0.8753
367 J1K 0.8753
368 B5A 0.8752
369 B23 0.8751
370 H2B 0.8751
371 KP2 0.8750
372 LL1 0.8750
373 AX8 0.8750
374 J27 0.8749
375 T21 0.8748
376 26A 0.8747
377 Q92 0.8747
378 HRX 0.8746
379 5OR 0.8745
380 94X 0.8745
381 L15 0.8745
382 4NP 0.8744
383 0XR 0.8743
384 ZIQ 0.8742
385 6J3 0.8741
386 9FG 0.8740
387 3JC 0.8740
388 CJB 0.8737
389 RPP 0.8737
390 LU2 0.8737
391 GEO 0.8735
392 LVY 0.8735
393 6C9 0.8733
394 W8L 0.8733
395 EAJ 0.8732
396 XI7 0.8732
397 5CQ 0.8730
398 9JH 0.8730
399 O9Q 0.8730
400 AGI 0.8728
401 HH6 0.8728
402 VJJ 0.8727
403 U14 0.8725
404 F02 0.8724
405 DKX 0.8724
406 S0A 0.8724
407 0FR 0.8723
408 4AF 0.8722
409 TVC 0.8722
410 0GA 0.8721
411 LZJ 0.8721
412 2GD 0.8720
413 WDW 0.8718
414 8UY 0.8718
415 A7K 0.8716
416 IXM 0.8716
417 8M5 0.8716
418 AHR AHR 0.8715
419 TVZ 0.8713
420 5TO 0.8713
421 TB8 0.8713
422 PTB 0.8710
423 6QT 0.8709
424 F4K 0.8708
425 MHB 0.8707
426 1YO 0.8704
427 657 0.8702
428 6HO 0.8702
429 V2Z 0.8701
430 CK2 0.8701
431 UL1 0.8700
432 3CX 0.8699
433 4I8 0.8697
434 1V8 0.8697
435 AP6 0.8697
436 RDM 0.8696
437 NWW 0.8696
438 3VW 0.8696
439 CH8 0.8695
440 0OL 0.8695
441 I5A 0.8694
442 2TU 0.8692
443 HWD 0.8692
444 4NS 0.8691
445 613 0.8691
446 A9K 0.8691
447 AZY 0.8689
448 S46 0.8687
449 TCL 0.8685
450 G8V 0.8679
451 1Z6 0.8678
452 6FX 0.8678
453 5ID 0.8677
454 E9L 0.8675
455 IEE 0.8675
456 92O 0.8675
457 RPN 0.8674
458 GHQ 0.8674
459 2LT 0.8673
460 7G2 0.8673
461 BG8 0.8672
462 HNH 0.8672
463 4BF 0.8670
464 AVA 0.8669
465 9X3 0.8669
466 6C4 0.8668
467 A4Q 0.8668
468 NW1 0.8667
469 4MB 0.8667
470 6C8 0.8666
471 URD 0.8665
472 GT4 0.8665
473 4MP 0.8664
474 CTD 0.8663
475 8CC 0.8662
476 5E4 0.8660
477 GPK 0.8659
478 A5E 0.8658
479 7N8 0.8657
480 PFT 0.8657
481 P4T 0.8656
482 BRY 0.8656
483 NIF 0.8655
484 BGK 0.8655
485 GFE 0.8655
486 AX4 0.8654
487 536 0.8654
488 124 0.8653
489 DCF 0.8652
490 VIB 0.8652
491 CMG 0.8652
492 MT6 0.8651
493 J84 0.8651
494 GNG 0.8649
495 DHC 0.8648
496 0OY 0.8647
497 G30 0.8647
498 2FA 0.8643
499 KMY 0.8642
500 H7S 0.8640
501 MI2 0.8640
502 DCZ 0.8640
503 3RP 0.8639
504 LOX XYP 0.8639
505 5NB 0.8639
506 N9J 0.8637
507 YIE 0.8637
508 NIY 0.8635
509 BXS 0.8632
510 LTN 0.8632
511 0DN 0.8631
512 NPX 0.8631
513 GZV 0.8630
514 XDK 0.8629
515 9BF 0.8628
516 8EU 0.8624
517 M78 0.8622
518 BRH 0.8621
519 GJB 0.8620
520 HBI 0.8620
521 GMP 0.8620
522 22L 0.8620
523 51Y 0.8618
524 3SU 0.8616
525 CL9 0.8616
526 G1L 0.8616
527 4HB 0.8614
528 B4L 0.8614
529 A4V 0.8611
530 4AB 0.8607
531 6ZW 0.8605
532 DDC 0.8605
533 4Z9 0.8604
534 789 0.8603
535 A05 0.8602
536 F16 0.8601
537 49P 0.8600
538 BSA 0.8598
539 BIE 0.8596
540 RDV 0.8594
541 6WU 0.8593
542 DK4 0.8592
543 QBP 0.8591
544 R7T 0.8590
545 122 0.8590
546 BPY 0.8590
547 EYJ 0.8590
548 BP3 0.8590
549 5SJ 0.8590
550 IKY 0.8587
551 3D3 0.8582
552 NPZ 0.8582
553 2L2 0.8581
554 BMZ 0.8577
555 S0F 0.8575
556 A8Q 0.8574
557 S0G 0.8571
558 S7V 0.8571
559 A6Z 0.8570
560 802 0.8566
561 1Q4 0.8565
562 53X 0.8565
563 OA4 0.8564
564 E6Q 0.8560
565 5BT 0.8557
566 27K 0.8553
567 C0V 0.8553
568 3WK 0.8553
569 205 0.8551
570 6EN 0.8551
571 AR3 0.8547
572 37E 0.8542
573 OJ7 0.8535
574 3DE 0.8533
575 Q0K 0.8525
576 43F 0.8524
577 DMB 0.8518
578 MQR 0.8518
579 KHP 0.8514
580 SX2 0.8502
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
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