Receptor
PDB id Resolution Class Description Source Keywords
2WVT 1.8 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH A NOVEL I MINOSUGAR FUCOSIDASE INHIBITOR BACTEROIDES THETAIOTAOMICRON HYDROLASE ALPHA-L-FUCOSE GLYCOSIDE HYDROLASE FAMILY 29
Ref.: ANALYSIS OF THE REACTION COORDINATE OF ALPHA-L-FUCOSIDASES: A COMBINED STRUCTURAL AND QUANTUM MECHANICAL APPROACH. J.AM.CHEM.SOC. V. 132 1804 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FHN A:1473;
B:1474;
 Valid;
Valid;
 none;
none;
 Kd = 755 nM
194.206 C7 H16 N O5 C([C@...
GOL A:1474;
A:1475;
B:1475;
B:1476;
B:1477;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
IMD A:1476;
A:1477;
B:1478;
B:1479;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
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: FHN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FHN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FHN; Similar ligands found: 452
No: Ligand Similarity coefficient
1 GXL 0.9800
2 MFU 0.9723
3 BMA 0.9673
4 MMA 0.9591
5 GIV 0.9581
6 SHG 0.9563
7 MAN 0.9556
8 BGC 0.9537
9 SFU 0.9529
10 FUC 0.9520
11 GCS 0.9503
12 GLC 0.9450
13 G3F 0.9447
14 8S0 0.9438
15 TFU 0.9427
16 GAL 0.9414
17 ZWZ 0.9410
18 H6B 0.9404
19 LGC 0.9401
20 FSW 0.9400
21 FUL 0.9356
22 LKA 0.9336
23 95Z 0.9333
24 GLA 0.9314
25 GOX 0.9308
26 AMG 0.9307
27 WOO 0.9297
28 2H5 0.9296
29 MFB 0.9295
30 GTL 0.9288
31 329 0.9276
32 BDP 0.9274
33 MBG 0.9264
34 RAM 0.9263
35 7WR 0.9236
36 FUF 0.9226
37 LSA 0.9223
38 KIB 0.9218
39 SKM 0.9218
40 V55 0.9215
41 C2U 0.9213
42 3MG 0.9209
43 IJZ 0.9197
44 GCU 0.9196
45 II6 0.9195
46 948 0.9193
47 QIC 0.9192
48 KBG 0.9191
49 FOT 0.9191
50 YIO 0.9188
51 UEG 0.9184
52 EVA 0.9182
53 NOJ 0.9182
54 GYP 0.9181
55 ALL 0.9174
56 MVL 0.9169
57 X6X 0.9166
58 9MG 0.9164
59 UAN 0.9164
60 149 0.9164
61 GIM 0.9162
62 AH8 0.9158
63 G6D 0.9153
64 25W 0.9151
65 DHK 0.9151
66 EUG 0.9150
67 G2F 0.9150
68 9DG 0.9147
69 G4D 0.9146
70 GDE 0.9143
71 ADA 0.9142
72 2FG 0.9138
73 PXL 0.9136
74 SWA 0.9127
75 7VS 0.9123
76 GCB 0.9121
77 7VJ 0.9116
78 7D2 0.9112
79 2ZQ 0.9108
80 GUN 0.9106
81 PSV 0.9106
82 T6C 0.9105
83 GT0 0.9097
84 XXR 0.9095
85 NTM 0.9094
86 GIO 0.9092
87 1GN 0.9092
88 FRU 0.9089
89 NTZ 0.9086
90 GTR 0.9085
91 GLT 0.9085
92 XAN 0.9085
93 4HC 0.9080
94 FA3 0.9079
95 GAF 0.9076
96 KJY 0.9073
97 4HM 0.9071
98 IFL 0.9067
99 5WY 0.9066
100 PXM 0.9064
101 KIA 0.9061
102 SF9 0.9059
103 BDF 0.9057
104 I3A 0.9056
105 3R9 0.9055
106 EXO 0.9053
107 QSH 0.9053
108 6LW 0.9048
109 VNL 0.9047
110 LFR 0.9045
111 CGB 0.9044
112 7MH 0.9044
113 MNM 0.9042
114 FA6 0.9036
115 DZX 0.9036
116 GNL 0.9033
117 GLF 0.9031
118 RNS 0.9031
119 F0J 0.9030
120 Q6T 0.9029
121 Q88 0.9029
122 5WX 0.9027
123 LCN 0.9026
124 YSO 0.9026
125 3Z7 0.9026
126 INS 0.9025
127 42C 0.9025
128 DBJ 0.9023
129 URC 0.9022
130 IPZ 0.9021
131 ARW 0.9018
132 MO8 0.9017
133 RM4 0.9015
134 NDM 0.9015
135 7ZE 0.9011
136 I1N 0.9011
137 8VN 0.9009
138 PFB 0.9008
139 FCB 0.9003
140 7HQ 0.9003
141 M1E 0.9003
142 4XV 0.9002
143 DMJ 0.9001
144 DIE 0.9000
145 ASO 0.8997
146 SOE 0.8996
147 PA1 0.8995
148 4XS 0.8994
149 MA3 0.8993
150 CTS 0.8991
151 680 0.8987
152 NGO 0.8986
153 AKH 0.8985
154 ZB1 0.8983
155 SXS 0.8983
156 ABE 0.8976
157 9PY 0.8975
158 M1Q 0.8973
159 SF6 0.8973
160 GTQ 0.8966
161 2MN 0.8964
162 DQA 0.8963
163 FE DB1 0.8959
164 5RG 0.8957
165 HLZ 0.8956
166 FDK 0.8954
167 M0W 0.8947
168 3IT 0.8947
169 PRZ 0.8947
170 HQD 0.8946
171 54G 0.8944
172 AEZ 0.8943
173 0P6 0.8943
174 NGT 0.8942
175 5M0 0.8942
176 Q24 0.8937
177 GYE 0.8934
178 FCA 0.8933
179 DIG 0.8932
180 FH2 0.8928
181 M1H 0.8927
182 X05 0.8927
183 B53 0.8920
184 DOR 0.8920
185 TEP 0.8919
186 GOO 0.8919
187 HH5 0.8917
188 PHT 0.8916
189 X09 0.8915
190 9TZ 0.8914
191 RIB 0.8911
192 1LQ 0.8909
193 H62 0.8909
194 J9W 0.8908
195 8TX 0.8907
196 QPR 0.8906
197 GTZ 0.8905
198 5MK 0.8904
199 ENL 0.8903
200 ASC 0.8903
201 2A7 0.8903
202 3C7 0.8903
203 NOY 0.8903
204 3DO 0.8902
205 12M 0.8901
206 ISE 0.8901
207 LRH 0.8899
208 AHR 0.8899
209 K3Q 0.8899
210 SOR 0.8898
211 SRO 0.8896
212 HTP 0.8891
213 EMZ 0.8888
214 HX3 0.8888
215 AZF 0.8884
216 94B 0.8884
217 HNQ 0.8883
218 B57 0.8881
219 0W8 0.8877
220 AIN 0.8874
221 HJP 0.8873
222 FGZ 0.8871
223 UNC 0.8871
224 MSN 0.8870
225 ZZ3 0.8868
226 OXZ 0.8867
227 BTE 0.8863
228 DGJ 0.8863
229 4M4 0.8862
230 ZXD 0.8857
231 VOH 0.8856
232 TRA 0.8853
233 AZA 0.8851
234 FLC 0.8851
235 M5K 0.8850
236 7HP 0.8848
237 JTH 0.8846
238 MZB 0.8845
239 PE0 0.8844
240 2GS 0.8843
241 XH2 0.8841
242 HPA 0.8841
243 KG1 0.8840
244 GOG 0.8837
245 RIP 0.8837
246 DFU 0.8836
247 6AP 0.8836
248 4AA 0.8835
249 VK3 0.8834
250 1XM 0.8834
251 8WQ 0.8831
252 6CS 0.8829
253 15L 0.8828
254 4P0 0.8828
255 495 0.8826
256 CN0 0.8826
257 IGA 0.8824
258 TVP 0.8823
259 FA0 0.8821
260 E7Z 0.8821
261 3DM 0.8819
262 CIT 0.8817
263 P9P 0.8817
264 06B 0.8816
265 S76 0.8816
266 CTL 0.8813
267 BOA 0.8812
268 FDB 0.8810
269 39U 0.8810
270 HDL 0.8807
271 5CU 0.8804
272 3XX 0.8803
273 SYA 0.8800
274 KOJ 0.8800
275 H76 0.8799
276 YH7 0.8797
277 35C 0.8795
278 IFM 0.8794
279 RPQ 0.8794
280 82I 0.8794
281 A2F 0.8794
282 GRE 0.8794
283 XYP 0.8793
284 9TW 0.8791
285 DOB 0.8790
286 EOL 0.8789
287 UFO 0.8789
288 4M0 0.8787
289 AJ2 0.8782
290 PRF 0.8781
291 CFF 0.8780
292 NDH 0.8780
293 DQN 0.8780
294 5NU 0.8779
295 MEW 0.8779
296 B0D 0.8778
297 DBH 0.8778
298 6M1 0.8776
299 R8V 0.8776
300 AZ8 0.8775
301 LXC 0.8775
302 141 0.8772
303 3HA 0.8772
304 7NI 0.8771
305 F5B 0.8768
306 6GU 0.8768
307 F12 0.8767
308 DHB 0.8767
309 DEE 0.8766
310 6F0 0.8765
311 FPY 0.8762
312 261 0.8762
313 APZ 0.8762
314 AQO 0.8761
315 5QX 0.8761
316 NGW 0.8760
317 ZZ8 0.8760
318 GL1 0.8758
319 4NC 0.8757
320 3F0 0.8757
321 YQA 0.8756
322 HZQ 0.8755
323 BCP 0.8755
324 QAT 0.8754
325 DX4 0.8751
326 INO 0.8749
327 MYJ 0.8749
328 ICT 0.8748
329 12B 0.8747
330 LZM 0.8747
331 7A2 0.8746
332 93K 0.8746
333 EJZ 0.8746
334 293 0.8743
335 Z5P 0.8742
336 MT0 0.8741
337 AEH 0.8741
338 QAS 0.8741
339 KLW 0.8740
340 3M0 0.8738
341 0CU 0.8737
342 B55 0.8736
343 KDO 0.8735
344 XX2 0.8733
345 8VE 0.8731
346 H7Y 0.8730
347 TTY 0.8730
348 39A 0.8730
349 REL 0.8724
350 JIF 0.8723
351 XYS 0.8722
352 XUL 0.8717
353 FP1 0.8717
354 42A 0.8715
355 3RK 0.8713
356 GCW 0.8712
357 290 0.8710
358 0RN 0.8709
359 RAT 0.8707
360 AFR 0.8703
361 D07 0.8703
362 MT5 0.8702
363 ES0 0.8701
364 ARB 0.8699
365 2D0 0.8697
366 IF7 0.8694
367 F81 0.8692
368 7B4 0.8692
369 AZ9 0.8692
370 GJS 0.8692
371 67N 0.8690
372 BHA 0.8689
373 AZG 0.8687
374 4XR 0.8686
375 B62 0.8684
376 NQ 0.8684
377 RXA 0.8684
378 MIG 0.8683
379 GXY 0.8683
380 M6N 0.8679
381 PYQ 0.8676
382 GZ8 0.8675
383 3MA 0.8673
384 D3M 0.8672
385 G1O 0.8671
386 IPT 0.8669
387 23A 0.8668
388 7A3 0.8668
389 CFP 0.8667
390 2CZ 0.8664
391 CWS 0.8663
392 DFB 0.8663
393 0N7 0.8662
394 60Q 0.8662
395 7B3 0.8662
396 CWM 0.8660
397 2HO 0.8658
398 PQ0 0.8657
399 GM7 0.8656
400 KP6 0.8650
401 A7W 0.8648
402 8CM 0.8647
403 IV2 0.8647
404 UQ 0.8647
405 ADK 0.8641
406 P3K 0.8639
407 KUF 0.8635
408 G5V 0.8634
409 FBG 0.8634
410 HH8 0.8633
411 BTY 0.8627
412 M1A 0.8622
413 A65 0.8621
414 JUG 0.8620
415 JFD 0.8616
416 GCV 0.8613
417 SJ5 0.8610
418 PX7 0.8606
419 5FN 0.8605
420 44V 0.8596
421 DPZ 0.8591
422 N8Y 0.8591
423 1XN 0.8589
424 CKX 0.8588
425 2ZV 0.8582
426 3TJ 0.8582
427 2F8 0.8579
428 XAZ 0.8579
429 NID 0.8578
430 37T 0.8575
431 MRW 0.8573
432 SR1 0.8565
433 260 0.8560
434 9KT 0.8559
435 6KX 0.8559
436 Z6J 0.8557
437 RBL 0.8554
438 DIN 0.8553
439 ES1 0.8551
440 B60 0.8550
441 KT7 0.8549
442 SVD 0.8542
443 GC3 0.8541
444 KDF 0.8540
445 1NP 0.8539
446 NFQ 0.8538
447 H33 0.8536
448 N5J 0.8533
449 9FQ 0.8528
450 FHB 0.8527
451 NNO 0.8526
452 5Q0 0.8520
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