Receptor
PDB id Resolution Class Description Source Keywords
2ceq 2.14 Å EC: 3.2.1.21 BETA-GLYCOSIDASE FROM SULFOLOBUS SOLFATARICUS IN COMPLEX WITH GLUCOIMIDAZOLE SULFOLOBUS SOLFATARICUS ARCHAEON FAMILY 1 GLYCOSIDE HYDROLASE GLUCOIMIDAZOLE GLYCOSIDASE HYDROLASE
Ref.: STRUCTURAL, KINETIC, AND THERMODYNAMIC ANALYSIS OF GLUCOIMIDAZOLE-DERIVED GLYCOSIDASE INHIBITORS. BIOCHEMISTRY V. 45 11879 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1490;
A:1491;
B:1490;
B:1491;
B:1492;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GIM A:1492;
B:1493;
Valid;
Valid;
none;
none;
Ki = 53 nM
201.2 C8 H13 N2 O4 c1c[n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CER 2.29 Å EC: 3.2.1.21 BETA-GLYCOSIDASE FROM SULFOLOBUS SOLFATARICUS IN COMPLEX WITH PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE SULFOLOBUS SOLFATARICUS GLYCOSIDE HYDROLASE INHIBITOR TRANSITION STATE MIMIC FAMILY 1 GLUCOIMIDAZOLE HYDROLASE
Ref.: STRUCTURAL, KINETIC, AND THERMODYNAMIC ANALYSIS OF GLUCOIMIDAZOLE-DERIVED GLYCOSIDASE INHIBITORS. BIOCHEMISTRY V. 45 11879 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 2CER Ki < 0.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
2 5IXE Kd = 2.3 mM 14O C8 H6 F N c1cc2c(cc[....
3 4EAN - IND C8 H7 N c1ccc2c(c1....
4 1UWU Ki = 1.04 uM GOX C6 H12 N2 O5 C([C@@H]1[....
5 1UWT Ki = 1.08 uM GTL C6 H12 N2 O5 C([C@@H]1[....
6 2CEQ Ki = 53 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2CER Ki < 0.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
2 5IXE Kd = 2.3 mM 14O C8 H6 F N c1cc2c(cc[....
3 4EAN - IND C8 H7 N c1ccc2c(c1....
4 1UWU Ki = 1.04 uM GOX C6 H12 N2 O5 C([C@@H]1[....
5 1UWT Ki = 1.08 uM GTL C6 H12 N2 O5 C([C@@H]1[....
6 2CEQ Ki = 53 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2CER Ki < 0.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
2 5IXE Kd = 2.3 mM 14O C8 H6 F N c1cc2c(cc[....
3 4EAN - IND C8 H7 N c1ccc2c(c1....
4 1UWU Ki = 1.04 uM GOX C6 H12 N2 O5 C([C@@H]1[....
5 1UWT Ki = 1.08 uM GTL C6 H12 N2 O5 C([C@@H]1[....
6 2CEQ Ki = 53 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GIM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GIM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GIM; Similar ligands found: 595
No: Ligand Similarity coefficient
1 NTZ 1.0000
2 AEZ 1.0000
3 HTP 0.9957
4 TEP 0.9792
5 MVL 0.9764
6 GTZ 0.9700
7 K17 0.9639
8 GOX 0.9570
9 DQN 0.9558
10 5WX 0.9554
11 CFF 0.9535
12 YSO 0.9532
13 3WA 0.9495
14 KIF 0.9494
15 RPQ 0.9488
16 TBS 0.9475
17 06B 0.9469
18 KIB 0.9442
19 9KT 0.9414
20 680 0.9411
21 7B3 0.9400
22 LI6 0.9395
23 H33 0.9393
24 209 0.9392
25 ISE 0.9392
26 K32 0.9382
27 KJY 0.9382
28 UEG 0.9381
29 GCW 0.9379
30 G3F 0.9370
31 ZVO 0.9362
32 BGC 0.9362
33 B57 0.9357
34 GOG 0.9353
35 PFB 0.9338
36 GLC 0.9337
37 3MG 0.9333
38 8S0 0.9328
39 8XQ 0.9320
40 MT5 0.9319
41 MIG 0.9314
42 HFB 0.9313
43 PHH 0.9310
44 JUG 0.9310
45 VK3 0.9306
46 NDM 0.9296
47 7VJ 0.9293
48 GRE 0.9286
49 HLZ 0.9283
50 FLV 0.9280
51 GCV 0.9278
52 PCI 0.9277
53 AMG 0.9274
54 G1O 0.9270
55 PXL 0.9267
56 M0Q 0.9265
57 HQD 0.9260
58 INS 0.9260
59 LGC 0.9255
60 IBM 0.9255
61 NTM 0.9250
62 FOT 0.9239
63 12B 0.9234
64 GUN 0.9233
65 G5V 0.9229
66 7VS 0.9228
67 UQ 0.9228
68 GCS 0.9226
69 GLA 0.9224
70 6F0 0.9220
71 MXX 0.9220
72 K8X 0.9218
73 NQ 0.9216
74 GT0 0.9216
75 DPZ 0.9215
76 JBQ 0.9213
77 7ZE 0.9213
78 18N 0.9210
79 BNT 0.9210
80 GCU 0.9208
81 MA3 0.9205
82 B60 0.9205
83 HH5 0.9204
84 AZ9 0.9195
85 9DG 0.9193
86 4HC 0.9192
87 RXA 0.9191
88 MMA 0.9188
89 QWW 0.9186
90 6M1 0.9186
91 SHG 0.9185
92 QX2 0.9184
93 DBJ 0.9184
94 PHT 0.9181
95 F3B 0.9179
96 PYQ 0.9176
97 MAQ 0.9173
98 BCF 0.9172
99 BSP 0.9171
100 GCB 0.9171
101 HNQ 0.9167
102 IJZ 0.9166
103 FHN 0.9162
104 PX7 0.9157
105 Q6T 0.9156
106 K6X 0.9155
107 2ZQ 0.9155
108 9MG 0.9155
109 GYP 0.9153
110 XAN 0.9152
111 IBF 0.9151
112 BDP 0.9147
113 QAT 0.9146
114 BBF 0.9144
115 329 0.9144
116 UNC 0.9142
117 URC 0.9142
118 MAN 0.9141
119 K22 0.9139
120 UAN 0.9138
121 MBG 0.9131
122 GTL 0.9130
123 37T 0.9130
124 3HA 0.9129
125 3R9 0.9128
126 2MN 0.9126
127 CLZ 0.9123
128 5QX 0.9120
129 DBH 0.9119
130 GLT 0.9115
131 2ZV 0.9115
132 EJZ 0.9115
133 KBG 0.9114
134 HZQ 0.9110
135 0N7 0.9110
136 495 0.9110
137 C2U 0.9110
138 NOJ 0.9106
139 SYA 0.9105
140 FDB 0.9104
141 GAL 0.9102
142 3IT 0.9101
143 15L 0.9092
144 42C 0.9092
145 MT0 0.9090
146 CTS 0.9090
147 948 0.9087
148 X05 0.9085
149 PXM 0.9085
150 MT8 0.9084
151 FH2 0.9083
152 GLG 0.9081
153 2H5 0.9080
154 39A 0.9080
155 TTL 0.9080
156 226 0.9074
157 Q7A 0.9072
158 M1H 0.9071
159 HJP 0.9069
160 5WY 0.9067
161 ADK 0.9065
162 KLW 0.9065
163 GJS 0.9065
164 3GQ 0.9063
165 TTY 0.9061
166 1LQ 0.9060
167 BMA 0.9060
168 G2F 0.9056
169 GM7 0.9053
170 8VE 0.9052
171 EVA 0.9048
172 1U6 0.9048
173 GAF 0.9047
174 PE0 0.9043
175 FBG 0.9042
176 INE 0.9040
177 M3S 0.9040
178 HXX 0.9035
179 7NI 0.9033
180 AKH 0.9030
181 3C2 0.9027
182 J9W 0.9027
183 DX4 0.9026
184 3F0 0.9026
185 A2F 0.9025
186 141 0.9023
187 AZG 0.9020
188 6AP 0.9020
189 3C1 0.9019
190 0P6 0.9019
191 32X 0.9017
192 3M0 0.9017
193 290 0.9016
194 Q24 0.9014
195 X09 0.9014
196 AZA 0.9014
197 IGA 0.9011
198 AZ8 0.9011
199 6GU 0.9010
200 94E 0.9007
201 OA3 0.9007
202 AQO 0.9005
203 YQA 0.9000
204 X6X 0.9000
205 82I 0.8997
206 HHA 0.8996
207 M0W 0.8995
208 0CU 0.8993
209 APZ 0.8993
210 1XN 0.8992
211 G6D 0.8990
212 M5K 0.8990
213 BTE 0.8988
214 CFP 0.8987
215 EQT 0.8987
216 DHQ 0.8986
217 GIO 0.8986
218 MEW 0.8985
219 M1A 0.8985
220 FDK 0.8983
221 ADA 0.8981
222 ZB1 0.8981
223 TOF 0.8980
224 4AA 0.8976
225 KFH 0.8976
226 3MA 0.8972
227 VNL 0.8972
228 JKZ 0.8971
229 8TX 0.8971
230 D07 0.8970
231 AJ2 0.8970
232 K3Q 0.8970
233 NID 0.8970
234 BEA 0.8970
235 I1N 0.8968
236 1XM 0.8967
237 5RG 0.8966
238 25W 0.8966
239 DNC 0.8965
240 MAG 0.8961
241 PQ0 0.8961
242 FSW 0.8961
243 3FH 0.8960
244 B53 0.8957
245 3RI 0.8954
246 SXS 0.8954
247 2FG 0.8953
248 QAS 0.8953
249 MFU 0.8952
250 QX4 0.8952
251 DIU 0.8951
252 M1E 0.8949
253 JU2 0.8949
254 X8D 0.8949
255 GZ8 0.8946
256 5RO 0.8944
257 GTQ 0.8941
258 94B 0.8940
259 CN0 0.8938
260 I3A 0.8938
261 KYD 0.8935
262 5NS 0.8935
263 CKX 0.8935
264 MO8 0.8934
265 D3M 0.8934
266 PA1 0.8934
267 LSA 0.8934
268 4AN 0.8933
269 Z5P 0.8932
270 1X7 0.8928
271 7HQ 0.8927
272 GIV 0.8927
273 FBT 0.8927
274 BCP 0.8924
275 EXO 0.8920
276 KIA 0.8919
277 6BL 0.8919
278 GSY 0.8918
279 XXR 0.8918
280 BOA 0.8917
281 4KL 0.8916
282 5WU 0.8915
283 AFR 0.8915
284 PRF 0.8914
285 YH7 0.8912
286 4MU 0.8910
287 24W 0.8909
288 JBK 0.8908
289 ES1 0.8908
290 I6G 0.8906
291 F1A 0.8905
292 9FQ 0.8904
293 FE DB1 0.8902
294 1GN 0.8901
295 S3B 0.8900
296 HQT 0.8900
297 9PY 0.8899
298 HH8 0.8898
299 DRL 0.8897
300 3RK 0.8896
301 M6N 0.8894
302 5CL 0.8890
303 SWA 0.8889
304 F5B 0.8889
305 M5N 0.8887
306 ZZ8 0.8887
307 JXN 0.8887
308 K37 0.8886
309 LOG 0.8886
310 GLF 0.8883
311 ASO 0.8883
312 5M0 0.8882
313 SAL 0.8882
314 WOO 0.8881
315 5NE 0.8881
316 PBR 0.8880
317 12Q 0.8880
318 67N 0.8880
319 5SG 0.8879
320 TVP 0.8878
321 2M5 0.8876
322 5CU 0.8876
323 5VJ 0.8871
324 4XH 0.8870
325 SRO 0.8869
326 7D2 0.8868
327 149 0.8868
328 BE2 0.8867
329 QPR 0.8866
330 HPA 0.8866
331 3Z8 0.8866
332 SR4 0.8865
333 AIN 0.8865
334 HQY 0.8865
335 Q88 0.8863
336 O2A 0.8862
337 2FQ 0.8860
338 7W1 0.8860
339 6KX 0.8858
340 M1Q 0.8857
341 DOB 0.8855
342 4ME 0.8854
343 0W8 0.8850
344 582 0.8850
345 MUA 0.8850
346 5Q0 0.8849
347 BTY 0.8848
348 IFL 0.8848
349 EA1 0.8844
350 B62 0.8842
351 44V 0.8841
352 KT7 0.8841
353 DHK 0.8841
354 FA0 0.8840
355 KJH 0.8840
356 B55 0.8840
357 54G 0.8838
358 1LM 0.8837
359 4YS 0.8836
360 LCN 0.8835
361 JPZ 0.8833
362 8CM 0.8833
363 ALL 0.8833
364 DQU 0.8832
365 NOY 0.8831
366 CBF 0.8831
367 RAM 0.8831
368 1SQ 0.8830
369 5IQ 0.8830
370 293 0.8828
371 DNA 0.8827
372 5NU 0.8825
373 75K 0.8825
374 2KA 0.8821
375 XYP 0.8819
376 GYE 0.8816
377 SOR 0.8815
378 N5J 0.8814
379 DMJ 0.8812
380 UFO 0.8811
381 1NP 0.8810
382 3U4 0.8809
383 5JQ 0.8809
384 GDE 0.8807
385 JXW 0.8806
386 KGK 0.8804
387 5RN 0.8801
388 ARW 0.8801
389 SJ5 0.8800
390 FUC 0.8800
391 ADE 0.8797
392 1KP 0.8796
393 LZ2 0.8796
394 BRV 0.8796
395 7B4 0.8795
396 H5B 0.8794
397 FUL 0.8793
398 SOE 0.8792
399 JBH 0.8791
400 6ME 0.8791
401 YIO 0.8789
402 R8V 0.8789
403 HA7 0.8786
404 F12 0.8786
405 2EC 0.8785
406 9TZ 0.8785
407 GTR 0.8783
408 GI3 0.8783
409 KDO 0.8783
410 MHK 0.8781
411 IV2 0.8780
412 XAZ 0.8778
413 XQK 0.8778
414 ICO 0.8778
415 ZWZ 0.8777
416 DMD 0.8776
417 H6B 0.8776
418 ES6 0.8776
419 FYU 0.8776
420 A7W 0.8775
421 3TJ 0.8772
422 64C 0.8772
423 6VD 0.8771
424 2CL 0.8770
425 LKA 0.8767
426 LXC 0.8764
427 FUF 0.8763
428 2AK 0.8761
429 JKE 0.8760
430 FLC 0.8760
431 BK9 0.8759
432 G1P 0.8759
433 8IG 0.8758
434 XHP 0.8756
435 7HP 0.8756
436 K2P 0.8754
437 G12 0.8752
438 Q77 0.8750
439 BP1 0.8748
440 60Q 0.8746
441 SFU 0.8746
442 FCA 0.8744
443 ENL 0.8742
444 ASC 0.8736
445 MZB 0.8735
446 APS 0.8734
447 LDR 0.8733
448 3PF 0.8732
449 7WR 0.8731
450 SKA 0.8730
451 GV9 0.8729
452 3ID 0.8727
453 O72 0.8726
454 L7T 0.8725
455 3DM 0.8725
456 20J 0.8724
457 NGO 0.8724
458 JXZ 0.8723
459 44W 0.8719
460 CWS 0.8719
461 10L 0.8719
462 5JL 0.8718
463 5MK 0.8716
464 NAG 0.8715
465 DGJ 0.8715
466 V55 0.8710
467 ADZ 0.8709
468 OTW 0.8708
469 PRZ 0.8707
470 2GS 0.8707
471 23A 0.8706
472 BHA 0.8702
473 ES0 0.8701
474 2D0 0.8701
475 T6C 0.8700
476 ARP 0.8700
477 JTH 0.8700
478 9AP 0.8700
479 2D3 0.8699
480 0FN 0.8699
481 ORO 0.8699
482 7MH 0.8699
483 KUF 0.8698
484 PH2 0.8696
485 BDF 0.8696
486 DIN 0.8696
487 FCB 0.8694
488 TFU 0.8693
489 EMZ 0.8693
490 NDH 0.8690
491 RH1 0.8690
492 8MO 0.8690
493 1WD 0.8689
494 HMU 0.8685
495 RM4 0.8685
496 CWM 0.8685
497 BPU 0.8680
498 Q71 0.8679
499 7WA 0.8677
500 MVN 0.8675
501 4M0 0.8673
502 4V6 0.8672
503 4Z4 0.8672
504 6MP 0.8670
505 8GK 0.8670
506 7M6 0.8669
507 7WV 0.8669
508 OXC 0.8668
509 MRW 0.8664
510 CIP 0.8662
511 0FO 0.8660
512 39U 0.8658
513 DNF 0.8657
514 G3E 0.8653
515 6CS 0.8652
516 MFB 0.8652
517 PEY 0.8650
518 HKD 0.8649
519 MM2 0.8646
520 DIE 0.8645
521 GXL 0.8644
522 NBV 0.8644
523 QBK 0.8643
524 XYS 0.8643
525 FDR 0.8641
526 VNJ 0.8641
527 4XV 0.8641
528 9HX 0.8640
529 3DO 0.8638
530 SNG 0.8638
531 9X5 0.8637
532 2J9 0.8635
533 SE2 0.8635
534 2LY 0.8635
535 IFM 0.8631
536 B0D 0.8631
537 ES4 0.8630
538 QM1 0.8627
539 JFD 0.8626
540 ARB 0.8623
541 GOO 0.8623
542 RNS 0.8622
543 5QY 0.8619
544 6XI 0.8615
545 1U1 0.8615
546 LT2 0.8614
547 0RN 0.8611
548 MM1 0.8610
549 SHA 0.8608
550 GCO 0.8603
551 NBG 0.8602
552 28N 0.8602
553 E7R 0.8600
554 D48 0.8599
555 9DA 0.8599
556 XXP 0.8599
557 J5I 0.8597
558 MSN 0.8596
559 N7P 0.8594
560 XM5 0.8593
561 67X 0.8591
562 XQG 0.8590
563 F81 0.8589
564 MM5 0.8589
565 SF9 0.8589
566 J9Q 0.8587
567 ISN 0.8586
568 537 0.8585
569 G4D 0.8583
570 JIF 0.8580
571 CIT 0.8578
572 NDG 0.8574
573 PM6 0.8570
574 REL 0.8570
575 95Z 0.8567
576 KYA 0.8565
577 RM1 0.8561
578 GZL 0.8560
579 NGT 0.8560
580 D1X 0.8559
581 DOR 0.8557
582 C2Y 0.8555
583 LZM 0.8553
584 0MK 0.8552
585 IPT 0.8552
586 AHR 0.8551
587 4NC 0.8551
588 MM6 0.8546
589 AA 0.8540
590 NCD 0.8537
591 NVU 0.8535
592 R6T 0.8535
593 BM3 0.8523
594 4XS 0.8509
595 4PW 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CER; Ligand: PGI; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2cer.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4EK7 BGC 40.8998
2 5YIF 8VR 42.5263
3 5YIF 8VR 42.5263
4 5OKG BG6 42.7403
5 4PBG BGP 47.6496
Pocket No.: 2; Query (leader) PDB : 2CER; Ligand: PGI; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 2cer.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4EK7 BGC 40.8998
2 4EK7 BGC 40.8998
3 5YIF 8VR 42.5263
4 5YIF 8VR 42.5263
5 5OKG BG6 42.7403
6 5OKG BG6 42.7403
7 4JIE BMA 43.3538
8 4PBG BGP 47.6496
9 4PBG BGP 47.6496
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