Receptor
PDB id Resolution Class Description Source Keywords
4C91 2.14 Å EC: 7.-.-.- EVIDENCE THAT GH115 ALPHA-GLUCURONIDASE ACTIVITY IS DEPENDEN CONFORMATIONAL FLEXIBILITY BACTEROIDES OVATUS HYDROLASE XYLOSE GLUCURONIC ACID
Ref.: EVIDENCE THAT GH115 ALPHA-GLUCURONIDASE ACTIVITY IS DEPENDENT ON CONFORMATIONAL FLEXIBILITY J.BIOL.CHEM. V. 289 53 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
REL A:1856;
 Valid;
 none;
 submit data
194.139 C6 H10 O7 C(=O)...
FLC A:1855;
 Invalid;
 none;
 submit data
189.1 C6 H5 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C91 2.14 Å EC: 7.-.-.- EVIDENCE THAT GH115 ALPHA-GLUCURONIDASE ACTIVITY IS DEPENDEN CONFORMATIONAL FLEXIBILITY BACTEROIDES OVATUS HYDROLASE XYLOSE GLUCURONIC ACID
Ref.: EVIDENCE THAT GH115 ALPHA-GLUCURONIDASE ACTIVITY IS DEPENDENT ON CONFORMATIONAL FLEXIBILITY J.BIOL.CHEM. V. 289 53 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4C91 - REL C6 H10 O7 C(=O)[C@@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4C91 - REL C6 H10 O7 C(=O)[C@@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4C91 - REL C6 H10 O7 C(=O)[C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: REL; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 REL 1 1
2 GAE 0.56 0.941176
3 LGT 0.56 0.941176
4 RNS 0.466667 0.764706
5 LFC 0.451613 0.823529
6 RAT 0.444444 0.941176
7 FIX 0.411765 1
Similar Ligands (3D)
Ligand no: 1; Ligand: REL; Similar ligands found: 449
No: Ligand Similarity coefficient
1 H4B 1.0000
2 SOL 0.9461
3 SOR 0.9436
4 GLO 0.9404
5 FUD 0.9372
6 XYH 0.9357
7 CS2 0.9341
8 GCO 0.9332
9 LPK 0.9307
10 MTL 0.9275
11 GLR 0.9270
12 CUW 0.9243
13 3BU 0.9225
14 A3M 0.9216
15 KDG 0.9201
16 5XB 0.9194
17 DXG 0.9185
18 HDL 0.9175
19 TAG 0.9168
20 LNR 0.9161
21 GLC 0.9141
22 3MF 0.9139
23 PPY 0.9131
24 152 0.9125
25 HGA 0.9115
26 AKG 0.9113
27 PDC 0.9109
28 HIC 0.9106
29 DPN 0.9099
30 NCT 0.9094
31 SOE 0.9092
32 HIS 0.9092
33 3YP 0.9090
34 6FZ 0.9090
35 HMS 0.9088
36 JTH 0.9079
37 LLH 0.9067
38 E4P 0.9066
39 LGC 0.9061
40 OTR 0.9056
41 DAL DAL 0.9052
42 5LD 0.9042
43 LY0 0.9039
44 SEP 0.9039
45 2LY 0.9037
46 BGC 0.9031
47 E1P 0.9026
48 GLU 0.9026
49 PFL 0.9018
50 HHH 0.9017
51 SER PRO 0.9014
52 173 0.9013
53 8WQ 0.9011
54 56D 0.9011
55 HDH 0.9006
56 6JN 0.9001
57 FOC 0.9001
58 I3E 0.8995
59 M5E 0.8994
60 SMN 0.8987
61 DA4 0.8987
62 AOS 0.8981
63 ADA 0.8980
64 2D8 0.8977
65 GCS 0.8977
66 DHS 0.8971
67 R20 0.8970
68 2FY 0.8969
69 2FT 0.8967
70 9ON 0.8966
71 PSJ 0.8966
72 8G0 0.8965
73 MAN 0.8965
74 FRU 0.8963
75 PH3 0.8961
76 PO6 0.8959
77 RPQ 0.8956
78 TYE 0.8954
79 8VN 0.8952
80 AIN 0.8942
81 ODO 0.8942
82 OW7 0.8933
83 TPO 0.8933
84 9YT 0.8928
85 9RW 0.8924
86 AHN 0.8923
87 12T 0.8918
88 1X4 0.8917
89 GAL 0.8910
90 KMH 0.8907
91 DZA 0.8906
92 FLC 0.8906
93 XRX 0.8905
94 XYL 0.8905
95 ALA PRO 0.8903
96 SAN 0.8903
97 A7N 0.8902
98 2UB 0.8902
99 F31 0.8902
100 DNF 0.8900
101 DER 0.8899
102 BDP 0.8899
103 9PY 0.8897
104 TEP 0.8897
105 ZWZ 0.8896
106 4VY 0.8896
107 CIT 0.8895
108 FK8 0.8894
109 Q03 0.8893
110 6HO 0.8893
111 M4E 0.8892
112 LKA 0.8892
113 MEQ 0.8891
114 SDD 0.8890
115 RLG 0.8889
116 PBN 0.8889
117 FOM 0.8889
118 GLN 0.8888
119 AL0 0.8885
120 DE5 0.8884
121 HQJ 0.8882
122 5XC 0.8881
123 AMG 0.8879
124 3HG 0.8879
125 CFA 0.8879
126 NAG 0.8877
127 MT5 0.8876
128 1VK 0.8870
129 DQA 0.8867
130 2O6 0.8866
131 5NI 0.8866
132 TAR 0.8863
133 BMA 0.8863
134 G3F 0.8863
135 DEZ 0.8861
136 2BX 0.8861
137 RNT 0.8859
138 ROR 0.8859
139 3MB 0.8858
140 41K 0.8858
141 FA3 0.8858
142 1F1 0.8857
143 1QP 0.8854
144 6NT 0.8854
145 Q9Z 0.8853
146 NOJ 0.8852
147 9R5 0.8852
148 ONL 0.8851
149 5WZ 0.8844
150 MS9 0.8844
151 E8U 0.8842
152 3R9 0.8839
153 CTS 0.8838
154 15N 0.8838
155 SSC 0.8837
156 9SE 0.8836
157 N2I 0.8836
158 CCB 0.8833
159 VNL 0.8832
160 DYT 0.8832
161 OVM 0.8831
162 FA1 0.8830
163 8SZ 0.8830
164 SHI 0.8827
165 36M 0.8825
166 SYM 0.8825
167 S2G 0.8824
168 SER THR 0.8822
169 4J8 0.8822
170 SRO 0.8821
171 JZA 0.8820
172 RD4 0.8819
173 RES 0.8817
174 ICT 0.8817
175 KJU 0.8815
176 B3U 0.8814
177 MAH 0.8814
178 FBS 0.8813
179 ATX 0.8812
180 IAC 0.8812
181 CWJ 0.8808
182 GCU 0.8808
183 3RK 0.8808
184 GZQ 0.8805
185 CSN 0.8805
186 ALA ALA 0.8804
187 BDF 0.8803
188 XUL 0.8802
189 EPR 0.8802
190 DEW 0.8802
191 Q6T 0.8802
192 2C2 0.8802
193 3QM 0.8802
194 MCO 0.8801
195 ILO 0.8800
196 3A9 0.8800
197 BZ3 0.8800
198 NVU 0.8798
199 GGB 0.8798
200 APG 0.8797
201 INS 0.8796
202 PD2 0.8796
203 UN1 0.8795
204 3DM 0.8793
205 DIR 0.8792
206 2OR 0.8788
207 8ZE 0.8786
208 ONH 0.8784
209 LX1 0.8783
210 KNA 0.8783
211 ALE 0.8782
212 GIO 0.8782
213 GVM 0.8782
214 K6H 0.8781
215 PFB 0.8781
216 5OB 0.8777
217 J0Z 0.8777
218 SHG 0.8772
219 GLA 0.8771
220 ONR 0.8771
221 XDE 0.8771
222 MBG 0.8770
223 AKH 0.8770
224 8OZ 0.8769
225 VXX 0.8768
226 PSV 0.8766
227 DA3 0.8766
228 XEN 0.8766
229 BHU 0.8766
230 MVH 0.8765
231 3LR 0.8765
232 3TC 0.8764
233 DGJ 0.8763
234 XLS 0.8761
235 0JD 0.8759
236 NLG 0.8758
237 G8M 0.8757
238 4FH 0.8757
239 0A9 0.8756
240 EGV 0.8756
241 ICO 0.8756
242 GLY PRO 0.8755
243 CN0 0.8754
244 HA5 0.8754
245 RB5 0.8754
246 XX3 0.8753
247 TSS 0.8752
248 GOX 0.8750
249 1AL 0.8747
250 TZM 0.8746
251 BCU 0.8744
252 92P 0.8742
253 DCO 0.8742
254 SLC 0.8742
255 GRE 0.8740
256 AFR 0.8739
257 EVA 0.8739
258 LT2 0.8739
259 QIC 0.8738
260 GCB 0.8737
261 PRF 0.8736
262 B0D 0.8736
263 9GB 0.8735
264 JB8 0.8735
265 C2Y 0.8735
266 DGN 0.8735
267 9FE 0.8731
268 OVP 0.8731
269 PQK 0.8729
270 I2E 0.8729
271 F0J 0.8728
272 61M 0.8727
273 FHN 0.8724
274 CXP 0.8724
275 MAJ 0.8723
276 G1P 0.8723
277 FF3 0.8721
278 AAS 0.8721
279 23J 0.8720
280 92K 0.8719
281 EN1 0.8719
282 EUG 0.8719
283 2UZ 0.8719
284 0LH 0.8718
285 0F9 0.8718
286 PJL 0.8717
287 GC3 0.8717
288 LUQ 0.8717
289 091 0.8716
290 2FG 0.8716
291 MMS 0.8715
292 0W1 0.8715
293 HWD 0.8712
294 6M1 0.8711
295 4NG 0.8710
296 JDN 0.8707
297 AH8 0.8706
298 42C 0.8703
299 DXP 0.8702
300 D5X 0.8702
301 7MW 0.8699
302 NBG 0.8699
303 3C7 0.8698
304 5RN 0.8697
305 6F0 0.8697
306 8EW 0.8696
307 NGW 0.8694
308 463 0.8693
309 SQV 0.8693
310 8S0 0.8692
311 MWP 0.8690
312 SF6 0.8689
313 7MX 0.8688
314 3MG 0.8687
315 DOR 0.8687
316 AEF 0.8687
317 M72 0.8687
318 2PG 0.8685
319 SRT 0.8685
320 HYA 0.8683
321 4TU 0.8682
322 OSE 0.8682
323 OHJ 0.8682
324 5GU 0.8680
325 NF3 0.8680
326 LTT 0.8678
327 TX4 0.8675
328 HF2 0.8675
329 AHL 0.8674
330 LNO 0.8672
331 TSR 0.8671
332 7BC 0.8670
333 QUS 0.8670
334 XXG 0.8670
335 TFU 0.8669
336 DHM 0.8669
337 ASO 0.8667
338 2H5 0.8665
339 GXL 0.8664
340 YTX 0.8664
341 V55 0.8661
342 8GL 0.8661
343 GTR 0.8661
344 HL5 0.8661
345 QBS 0.8658
346 PQ0 0.8656
347 QFJ 0.8655
348 CAX 0.8655
349 A5P 0.8654
350 5DL 0.8654
351 QDK 0.8654
352 SJ5 0.8653
353 3HA 0.8652
354 SKM 0.8652
355 HIO 0.8647
356 ISE 0.8646
357 RJY 0.8645
358 BK9 0.8644
359 DBH 0.8644
360 9KH 0.8643
361 HA7 0.8643
362 5NU 0.8642
363 FBT 0.8642
364 RQD 0.8641
365 8NX 0.8639
366 TRA 0.8635
367 GTL 0.8633
368 Q02 0.8632
369 4TP 0.8631
370 P84 0.8630
371 N8P 0.8630
372 SF9 0.8629
373 3FH 0.8629
374 HJ7 0.8625
375 X6X 0.8624
376 R5P 0.8622
377 MNP 0.8622
378 ENL 0.8622
379 OOG 0.8621
380 2CL 0.8617
381 YPN 0.8616
382 5FN 0.8616
383 7NI 0.8614
384 MFU 0.8614
385 EOL 0.8613
386 BHA 0.8612
387 DHK 0.8611
388 JXW 0.8610
389 MZB 0.8610
390 4A5 0.8609
391 LYN 0.8606
392 HLZ 0.8604
393 3F0 0.8603
394 7MK 0.8602
395 IPB 0.8602
396 7ME 0.8601
397 NGT 0.8598
398 B09 0.8598
399 1N4 0.8594
400 ZZU 0.8594
401 MB1 0.8594
402 1U6 0.8591
403 MZM 0.8590
404 S7A 0.8588
405 NTZ 0.8586
406 6M4 0.8585
407 5CU 0.8584
408 5GT 0.8582
409 INE 0.8581
410 FUC 0.8580
411 3OC 0.8578
412 RBL 0.8576
413 ORO 0.8575
414 FA0 0.8574
415 3IT 0.8573
416 GIM 0.8570
417 ABF 0.8569
418 SVD 0.8568
419 1PS 0.8566
420 D2G 0.8565
421 XXP 0.8565
422 3S5 0.8562
423 TNX 0.8561
424 54G 0.8560
425 4M0 0.8560
426 M1H 0.8558
427 2ZQ 0.8558
428 F12 0.8557
429 5WX 0.8554
430 HHA 0.8552
431 FSW 0.8550
432 FCB 0.8550
433 9UL 0.8547
434 SWA 0.8546
435 3EB 0.8544
436 5FX 0.8544
437 IUP 0.8543
438 NK2 0.8541
439 PCS 0.8541
440 3PO 0.8540
441 7VS 0.8538
442 GTQ 0.8537
443 264 0.8536
444 JND 0.8530
445 ATH 0.8524
446 NCD 0.8522
447 GTZ 0.8520
448 FUL 0.8518
449 PPK 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C91; Ligand: REL; 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: 4c91.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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