Receptor
PDB id Resolution Class Description Source Keywords
4PEE 1.95 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF A BACTERIAL FUCOSIDASE WITH INHIBITOR 1 [(2S,3S,4R,5S)-3,4-DIHYDROXY-5-METHYLPYRROLIDIN-2-YL]TRIAZO BACTEROIDES THETAIOTAOMICRON HYDROLASE
Ref.: EXPLOITING THE HYDROPHOBIC TERRAIN IN FUCOSIDASES W ARYL-SUBSTITUTED PYRROLIDINE IMINOSUGARS. CHEMBIOCHEM V. 16 277 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2OX B:504;
D:504;
A:504;
C:504;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
260.292 C13 H16 N4 O2 C[C@H...
IMD D:503;
B:503;
A:503;
D:502;
C:503;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
SO4 B:501;
C:501;
D:501;
B:502;
C:502;
A:501;
A:502;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
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: 2OX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2OX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2OX; Similar ligands found: 335
No: Ligand Similarity coefficient
1 0MB 0.9419
2 39R 0.9398
3 245 0.9337
4 L02 0.9328
5 RF2 0.9263
6 BSU 0.9247
7 83D 0.9215
8 D26 0.9207
9 1R5 0.9189
10 D25 0.9184
11 PB2 0.9145
12 802 0.9142
13 801 0.9127
14 121 0.9127
15 4AJ 0.9121
16 2M7 0.9119
17 JVB 0.9113
18 BMZ 0.9110
19 CR4 0.9110
20 122 0.9110
21 KVN 0.9097
22 S45 0.9075
23 521 0.9070
24 120 0.9062
25 3WL 0.9060
26 ZUF 0.9055
27 LC1 0.9046
28 BP5 0.9045
29 651 0.9044
30 97K 0.9038
31 23M 0.9032
32 HPX 0.9028
33 WA1 0.9023
34 YE6 0.9018
35 7EH 0.9014
36 22M 0.9013
37 205 0.9012
38 TEF 0.9010
39 40N 0.9007
40 0NJ 0.9002
41 KOT 0.8998
42 CT0 0.8998
43 E98 0.8995
44 3K1 0.8995
45 6MY 0.8992
46 4YE 0.8988
47 J84 0.8988
48 73E 0.8986
49 KHP 0.8984
50 FLP 0.8981
51 1Q1 0.8978
52 6XR 0.8978
53 FY8 0.8975
54 123 0.8970
55 C0E 0.8960
56 90G 0.8959
57 5WK 0.8953
58 47V 0.8951
59 AGI 0.8949
60 CIU 0.8945
61 35K 0.8944
62 0UL 0.8941
63 K4T 0.8941
64 124 0.8941
65 PIQ 0.8940
66 1UR 0.8936
67 HCC 0.8935
68 STL 0.8931
69 G2V 0.8931
70 7FZ 0.8928
71 PZJ 0.8928
72 55H 0.8928
73 4B8 0.8924
74 68C 0.8922
75 GHQ 0.8919
76 1Q2 0.8918
77 PTR 0.8918
78 Z94 0.8912
79 E6Q 0.8910
80 KWV 0.8909
81 SJR 0.8907
82 MKN 0.8906
83 1GV 0.8905
84 PFT 0.8903
85 E92 0.8903
86 Z3R 0.8903
87 334 0.8902
88 KUQ 0.8902
89 AO 0.8895
90 LIG 0.8895
91 MI2 0.8895
92 FTK 0.8894
93 HPK 0.8891
94 90M 0.8890
95 GYZ 0.8890
96 6H2 0.8889
97 LU2 0.8889
98 1UT 0.8885
99 1HP 0.8884
100 4P9 0.8880
101 4YF 0.8878
102 LJ5 0.8878
103 HDI 0.8877
104 4VC 0.8875
105 KS2 0.8873
106 C0V 0.8870
107 20P 0.8869
108 3MI 0.8867
109 NU3 0.8867
110 KW7 0.8867
111 BZM 0.8866
112 OLU 0.8865
113 4CN 0.8864
114 B1N 0.8862
115 9EG 0.8862
116 ZTW 0.8860
117 WCU 0.8858
118 1OT 0.8858
119 SVG 0.8857
120 Y27 0.8855
121 EEY 0.8854
122 AD6 0.8853
123 79V 0.8850
124 JP8 0.8844
125 SNJ 0.8842
126 1V8 0.8842
127 KVW 0.8841
128 06R 0.8840
129 20D 0.8838
130 U55 0.8836
131 QUE 0.8836
132 FCW 0.8836
133 S0A 0.8835
134 JON 0.8835
135 0DF 0.8832
136 5VU 0.8829
137 OUA 0.8829
138 WDW 0.8829
139 5TU 0.8829
140 08C 0.8827
141 PHQ DTH 0.8822
142 Q8G 0.8821
143 8CC 0.8821
144 M5A 0.8820
145 EAT 0.8817
146 LJ2 0.8817
147 B1W 0.8817
148 GJG 0.8813
149 DFL 0.8811
150 LJ1 0.8809
151 4FC 0.8809
152 SYD 0.8803
153 47X 0.8799
154 2L1 0.8798
155 L43 0.8796
156 907 0.8795
157 5YA 0.8791
158 BON 0.8790
159 MR5 0.8789
160 PW5 0.8789
161 JTN 0.8787
162 IEE 0.8786
163 0LA 0.8786
164 HPZ 0.8784
165 147 0.8784
166 L2K 0.8783
167 BXS 0.8782
168 1UZ 0.8781
169 HUL 0.8781
170 K0G 0.8781
171 JMM 0.8778
172 T21 0.8778
173 KMP 0.8769
174 QTK 0.8767
175 6BK 0.8764
176 68B 0.8763
177 AJ4 0.8762
178 NK5 0.8761
179 F5N 0.8759
180 P7V 0.8759
181 3F4 0.8758
182 KVQ 0.8756
183 A9B 0.8755
184 RSV 0.8754
185 246 0.8754
186 4KN 0.8754
187 REG 0.8753
188 H50 0.8752
189 FHV 0.8751
190 TKT 0.8750
191 UN3 0.8749
192 3TI 0.8749
193 SZ5 0.8749
194 8XY 0.8747
195 NAR 0.8746
196 JVD 0.8745
197 JTK 0.8745
198 JXA 0.8743
199 1V0 0.8743
200 M4N 0.8742
201 MBT 0.8738
202 29F 0.8738
203 00G 0.8734
204 397 0.8734
205 TVZ 0.8733
206 J2N 0.8731
207 5ET 0.8729
208 PIT 0.8729
209 6FX 0.8725
210 9JT 0.8724
211 CDX 0.8724
212 4ZW 0.8723
213 IXG 0.8723
214 NNF 0.8722
215 789 0.8721
216 D64 0.8720
217 IPJ 0.8719
218 AJ6 0.8717
219 RGK 0.8716
220 M08 0.8716
221 A63 0.8716
222 MT6 0.8713
223 7ZO 0.8711
224 20N 0.8710
225 4Z0 0.8709
226 BX4 0.8708
227 OA5 0.8706
228 135 0.8703
229 BUN 0.8702
230 ZRK 0.8701
231 6P3 0.8700
232 MR4 0.8700
233 A8D 0.8699
234 ZW2 0.8699
235 LZ4 0.8698
236 6QT 0.8697
237 A45 0.8694
238 EMU 0.8694
239 T5J 0.8694
240 72D 0.8694
241 RDV 0.8693
242 6DQ 0.8688
243 7G0 0.8686
244 NAL 0.8685
245 EES 0.8684
246 E8Z 0.8683
247 8V8 0.8682
248 JF5 0.8681
249 A64 0.8681
250 OUG 0.8680
251 0ON 0.8679
252 NZ4 0.8679
253 C4E 0.8678
254 5C1 0.8676
255 JP5 0.8675
256 AU6 0.8675
257 KVD 0.8675
258 7G2 0.8673
259 S0J 0.8669
260 1KN 0.8668
261 S16 0.8667
262 KXN 0.8667
263 5TO 0.8666
264 MR6 0.8665
265 FYO 0.8665
266 BBP 0.8663
267 IDZ 0.8662
268 TPM 0.8659
269 DZ3 0.8657
270 LR2 0.8657
271 F36 0.8656
272 W2E 0.8656
273 UAY 0.8655
274 BVB 0.8654
275 5ZM 0.8654
276 HAU 0.8653
277 A9E 0.8651
278 8M5 0.8650
279 S13 0.8650
280 IW4 0.8648
281 5KN 0.8645
282 31F 0.8644
283 2WU 0.8642
284 0DJ 0.8639
285 XAV 0.8639
286 5R9 0.8639
287 WF4 0.8639
288 JZJ 0.8638
289 TH1 0.8636
290 LWA 0.8636
291 6T5 0.8634
292 0X2 0.8633
293 ESJ 0.8633
294 833 0.8633
295 0QA 0.8629
296 7KE 0.8628
297 S98 0.8623
298 NKI 0.8623
299 S0B 0.8622
300 QTD 0.8619
301 NIF 0.8615
302 RKY 0.8613
303 K7H 0.8612
304 15Q 0.8611
305 O53 0.8610
306 109 0.8609
307 G1L 0.8604
308 57D 0.8601
309 5OR 0.8597
310 ZRL 0.8589
311 22T 0.8587
312 GN5 0.8586
313 TFQ 0.8586
314 GA6 0.8584
315 D9Q 0.8583
316 CWE 0.8583
317 IW5 0.8583
318 PQS 0.8581
319 PIC 0.8574
320 AX1 0.8571
321 338 0.8570
322 HMO 0.8567
323 IW1 0.8554
324 91F 0.8554
325 C4F 0.8551
326 9RK 0.8550
327 5TT 0.8549
328 Q2S 0.8548
329 2L2 0.8548
330 6F3 0.8544
331 14N 0.8541
332 MRE 0.8534
333 OAK 0.8534
334 SU9 0.8524
335 H4B 0.8521
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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