Receptor
PDB id Resolution Class Description Source Keywords
4jft 2.1 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF A BACTERIAL FUCOSIDASE WITH IMINOSUGAR N-DESMETHYL-4-EPI-(+)-CODONOPSININE 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
SO4 B:503;
B:502;
A:503;
A:502;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GOL B:508;
B:507;
A:507;
A:509;
A:508;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
IMD B:504;
A:504;
A:505;
A:506;
B:505;
B:506;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
1KN B:501;
A:501;
 Valid;
Valid;
 none;
none;
 Ki = 3.5 uM
223.268 C12 H17 N O3 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: 1KN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1KN 1 1
2 K80 0.641026 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: 1KN; Similar ligands found: 456
No: Ligand Similarity coefficient
1 16Z 0.9740
2 EAT 0.9601
3 URI 0.9335
4 PIR 0.9331
5 A4T 0.9271
6 CTN 0.9238
7 92G 0.9232
8 5AE 0.9213
9 A7Q 0.9212
10 G14 0.9212
11 MZR 0.9208
12 KW7 0.9207
13 TCC 0.9201
14 A4N 0.9185
15 5O6 0.9185
16 HNL 0.9181
17 26C 0.9178
18 50C 0.9168
19 JAH 0.9168
20 F18 0.9162
21 N2Y 0.9160
22 54E 0.9156
23 QME 0.9153
24 DCZ 0.9145
25 4CF 0.9144
26 AWE 0.9135
27 42R 0.9132
28 28A 0.9131
29 LR8 0.9129
30 0UL 0.9128
31 2PK 0.9127
32 FZM 0.9122
33 TYR 0.9120
34 HNK 0.9114
35 9FH 0.9111
36 SWX 0.9110
37 79W 0.9110
38 HNH 0.9108
39 9VQ 0.9105
40 2PV 0.9105
41 PQS 0.9099
42 DTY 0.9097
43 YIE 0.9093
44 E3X 0.9086
45 4ZF 0.9085
46 5AD 0.9076
47 CK2 0.9075
48 20D 0.9073
49 2M7 0.9068
50 C53 0.9064
51 FCW 0.9064
52 A6H 0.9064
53 3VQ 0.9064
54 8OE 0.9063
55 YE6 0.9058
56 A5Q 0.9058
57 8OB 0.9057
58 2B4 0.9056
59 PFF 0.9054
60 1V1 0.9054
61 ERZ 0.9053
62 EQW 0.9051
63 ZRK 0.9050
64 URD 0.9049
65 ENO 0.9048
66 CTD 0.9044
67 M01 0.9044
68 THU 0.9041
69 2QC 0.9039
70 GEO 0.9033
71 1A5 0.9033
72 6SD 0.9032
73 JFS 0.9030
74 FC2 0.9029
75 L15 0.9028
76 14N 0.9027
77 6P3 0.9025
78 I5A 0.9022
79 IS2 0.9022
80 JSX 0.9017
81 2TU 0.9015
82 9JH 0.9014
83 8D6 0.9012
84 S1D 0.9012
85 TYU 0.9010
86 9W5 0.9005
87 L13 0.8998
88 833 0.8996
89 THM 0.8995
90 VBC 0.8995
91 TIA 0.8994
92 5TT 0.8993
93 848 0.8991
94 WCU 0.8989
95 0OO 0.8988
96 Y4L 0.8988
97 7ZL 0.8986
98 FCD 0.8984
99 JF8 0.8980
100 KLS 0.8980
101 KTJ 0.8979
102 9FG 0.8979
103 A7K 0.8977
104 1Z6 0.8974
105 FMQ 0.8974
106 C82 0.8969
107 F4K 0.8966
108 JMG 0.8965
109 DCN 0.8965
110 SNV 0.8964
111 ADN 0.8957
112 0A1 0.8956
113 1Q1 0.8955
114 TVZ 0.8955
115 TMG 0.8954
116 TCL 0.8954
117 OSP 0.8954
118 PQM 0.8953
119 72E 0.8952
120 C4E 0.8952
121 A4Q 0.8950
122 C6Z 0.8948
123 S0D 0.8947
124 4MP 0.8947
125 2P3 0.8939
126 0SY 0.8937
127 U4J 0.8936
128 DXK 0.8936
129 0OK 0.8932
130 2D2 0.8932
131 363 0.8929
132 Q2S 0.8929
133 5FD 0.8923
134 TB8 0.8921
135 HL4 0.8919
136 A5E 0.8919
137 DAH 0.8916
138 4AU 0.8916
139 272 0.8916
140 M83 0.8916
141 PUE 0.8914
142 0NX 0.8912
143 6ZX 0.8912
144 GVI 0.8911
145 D9Z 0.8909
146 F40 0.8907
147 1XS 0.8905
148 X48 0.8904
149 CPZ 0.8904
150 72D 0.8903
151 4CN 0.8901
152 XYP XDN 0.8901
153 6MD 0.8901
154 ODK 0.8900
155 L1T 0.8900
156 XYS XYP 0.8900
157 H4B 0.8900
158 9CE 0.8898
159 P2L 0.8897
160 D1Y 0.8896
161 IMH 0.8890
162 8V8 0.8890
163 TRP 0.8888
164 DUR 0.8888
165 NOS 0.8888
166 5CD 0.8887
167 AR3 0.8886
168 1DA 0.8885
169 1FL 0.8883
170 OQC 0.8882
171 AUV 0.8880
172 A 0.8880
173 5N5 0.8880
174 GJG 0.8878
175 FB4 0.8874
176 W29 0.8873
177 A9K 0.8873
178 XYP XYP 0.8868
179 3AD 0.8867
180 3IP 0.8866
181 TBN 0.8865
182 A6Z 0.8865
183 J1K 0.8863
184 4EU 0.8860
185 AD3 0.8859
186 P4L 0.8859
187 4BF 0.8855
188 BBY 0.8855
189 VC3 0.8855
190 BVS 0.8855
191 XDK 0.8854
192 J27 0.8854
193 A9B 0.8854
194 RBV 0.8853
195 CC5 0.8852
196 E0O 0.8852
197 GNW 0.8850
198 TJM 0.8849
199 TOH 0.8848
200 BX4 0.8846
201 AOY 0.8846
202 KLE 0.8845
203 HX8 0.8844
204 TIZ 0.8843
205 S0F 0.8843
206 LR2 0.8842
207 BPY 0.8840
208 C2M 0.8839
209 FTV 0.8839
210 6H2 0.8839
211 MSR 0.8838
212 TI7 0.8834
213 A8Q 0.8834
214 PH3 0.8834
215 HX4 0.8831
216 TT4 0.8829
217 L5D 0.8826
218 LOT 0.8825
219 4Z1 0.8825
220 613 0.8824
221 A4B 0.8824
222 OA1 0.8824
223 3CA 0.8823
224 WVV 0.8821
225 HPR 0.8820
226 8UY 0.8820
227 PRH 0.8820
228 A5K 0.8820
229 I2E 0.8819
230 NK5 0.8817
231 UUA 0.8816
232 4AF 0.8815
233 XYP XIF 0.8815
234 OLU 0.8815
235 4I8 0.8813
236 LI7 0.8813
237 IQQ 0.8811
238 XIF XYP 0.8811
239 B21 0.8811
240 1AJ 0.8810
241 3D8 0.8810
242 FHV 0.8809
243 1A7 0.8809
244 5I5 0.8807
245 JD7 0.8806
246 DDU 0.8806
247 AU8 0.8806
248 XIL 0.8806
249 1SF 0.8802
250 A51 0.8799
251 Z70 0.8798
252 MJ5 0.8796
253 A4D 0.8796
254 KYN 0.8796
255 CK1 0.8793
256 RQD 0.8793
257 2JX 0.8791
258 U13 0.8791
259 N9J 0.8789
260 RKN 0.8789
261 AVX 0.8787
262 9AG 0.8786
263 2LT 0.8786
264 CH8 0.8785
265 VIB 0.8783
266 MTP 0.8782
267 ZZA 0.8780
268 MXD 0.8780
269 RLG 0.8780
270 5NR 0.8780
271 F02 0.8779
272 A18 0.8777
273 ZEB 0.8777
274 DKX 0.8775
275 TYC 0.8775
276 Q9T 0.8774
277 P81 0.8773
278 HXY 0.8772
279 6HX 0.8771
280 47V 0.8771
281 9JT 0.8768
282 XDL XYP 0.8768
283 6WR 0.8766
284 22F 0.8765
285 1ZC 0.8764
286 CJB 0.8764
287 BZE 0.8762
288 FPL 0.8762
289 EAJ 0.8761
290 1VK 0.8761
291 LJ4 0.8759
292 PHI 0.8758
293 1CY 0.8757
294 7EH 0.8757
295 PF1 0.8755
296 B86 0.8754
297 HH6 0.8754
298 LL1 0.8750
299 BRH 0.8750
300 26A 0.8750
301 CBE 0.8750
302 5F1 0.8750
303 6HO 0.8750
304 4NP 0.8747
305 7N8 0.8746
306 4FP 0.8746
307 GT4 0.8746
308 IMK 0.8742
309 L2K 0.8739
310 FYR 0.8739
311 R7T 0.8739
312 68B 0.8738
313 0DN 0.8737
314 5E5 0.8732
315 EN1 0.8732
316 MUK 0.8727
317 JGB 0.8727
318 27M 0.8726
319 XDN XYP 0.8725
320 R20 0.8724
321 5BT 0.8724
322 AX4 0.8724
323 YIP 0.8723
324 AJG 0.8720
325 80G 0.8719
326 ARJ 0.8719
327 0NJ 0.8715
328 PNP 0.8714
329 MCY 0.8714
330 UA5 0.8713
331 6J3 0.8713
332 PUR 0.8712
333 BP7 0.8712
334 KWV 0.8711
335 CP6 0.8709
336 DBE 0.8708
337 F16 0.8708
338 PPN 0.8708
339 4MB 0.8707
340 PJW 0.8707
341 6L6 0.8706
342 SQV 0.8705
343 92O 0.8704
344 FHI 0.8703
345 4NS 0.8703
346 W23 0.8702
347 NOC 0.8700
348 KPV 0.8700
349 AVA 0.8699
350 YOF 0.8695
351 ZYC 0.8692
352 BNL 0.8691
353 6C5 0.8689
354 54F 0.8687
355 NQ7 0.8686
356 RUG 0.8683
357 MJW 0.8683
358 MMS 0.8681
359 IDZ 0.8680
360 51Y 0.8680
361 Q5M 0.8680
362 FT2 0.8678
363 PHE 0.8675
364 ZEZ 0.8674
365 7VP 0.8673
366 Y3J 0.8672
367 HJH 0.8672
368 GB4 0.8672
369 HLP 0.8671
370 7FZ 0.8671
371 6J9 0.8669
372 2OX 0.8668
373 8EU 0.8667
374 J4K 0.8665
375 T2D 0.8662
376 657 0.8662
377 5WK 0.8661
378 DUL 0.8660
379 NEO 0.8659
380 BP3 0.8657
381 CH9 0.8657
382 RKV 0.8657
383 HL6 0.8655
384 TMC 0.8654
385 AHU 0.8654
386 977 0.8651
387 3QO 0.8651
388 AOT 0.8648
389 CUT 0.8648
390 B4O 0.8647
391 8CC 0.8647
392 LVP 0.8646
393 VJJ 0.8646
394 5S9 0.8644
395 HFA 0.8642
396 5ER 0.8641
397 0XR 0.8639
398 JCZ 0.8639
399 AMR 0.8636
400 7G0 0.8636
401 WLH 0.8636
402 MTA 0.8630
403 X11 0.8629
404 1OS 0.8629
405 7L4 0.8627
406 7ZO 0.8625
407 B2Y 0.8625
408 FWD 0.8622
409 H75 0.8621
410 5H6 0.8618
411 IYR 0.8615
412 43F 0.8612
413 FY8 0.8611
414 4BX 0.8610
415 2L1 0.8609
416 RPP 0.8605
417 JRB 0.8605
418 V2Z 0.8605
419 ID2 0.8603
420 531 0.8601
421 D8Q 0.8600
422 NIY 0.8597
423 NFA 0.8597
424 GAT 0.8597
425 KP2 0.8596
426 XI7 0.8596
427 IA2 0.8593
428 H35 0.8592
429 MIL 0.8590
430 5ID 0.8587
431 78U 0.8585
432 AFX 0.8582
433 BDI 0.8580
434 NCT 0.8572
435 LJ3 0.8570
436 TLF 0.8567
437 TPM 0.8564
438 CUQ 0.8564
439 N1E 0.8562
440 IWD 0.8560
441 P9E 0.8559
442 GAE 0.8556
443 795 0.8552
444 KHP 0.8549
445 AX8 0.8546
446 KWB 0.8544
447 205 0.8541
448 0DF 0.8540
449 LSQ 0.8539
450 OX2 0.8534
451 7G1 0.8534
452 BNY 0.8529
453 2FA 0.8528
454 S0G 0.8523
455 D25 0.8520
456 XRS 0.8519
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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