Receptor
PDB id Resolution Class Description Source Keywords
5NPD 1.95 Å EC: 2.4.1.161 CRYSTAL STRUCTURE OF D412N NUCLEOPHILE MUTANT CJAGD31B (ALPH TRANSGLUCOSYLASE FROM GLYCOSIDE HYDROLASE FAMILY 31) IN COMA LPHA CYCLOPHELLITOL AZIRIDINE PROBE CF021 CELLVIBRIO JAPONICUS HYDROLASE
Ref.: 1,6-CYCLOPHELLITOL CYCLOSULFATES: A NEW CLASS OF IRREVERSIBLE GLYCOSIDASE INHIBITOR. ACS CENT SCI V. 3 784 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:912;
A:909;
A:914;
A:910;
A:913;
A:911;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
OXL A:916;
 Invalid;
 none;
 submit data
88.019 C2 O4 C(=O)...
SO4 A:902;
A:907;
A:903;
A:904;
A:905;
A:901;
A:906;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
PG4 A:908;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
94B A:915;
 Valid;
 none;
 submit data
175.182 C7 H13 N O4 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B9Z 2 Å EC: 2.4.1.161 CRYSTAL STRUCTURE OF AGD31B, ALPHA-TRANSGLUCOSYLASE, COMPLEX ACARBOSE CELLVIBRIO JAPONICUS HYDROLASE
Ref.: STRUCTURAL ENZYMOLOGY OF CELLVIBRIO JAPONICUS AGD31 ALPHA-TRANSGLUCOSYLASE ACTIVITY IN GLYCOSIDE HYDROL FAMILY 31 J.BIOL.CHEM. V. 287 43288 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NPD - 94B C7 H13 N O4 C([C@H]1[C....
2 5NPE - 948 C7 H13 N O4 C([C@H]1[C....
3 4B9Z Ki = 81.4 uM GLC GLC AC1 n/a n/a
4 5NPC - 94E C7 H12 O8 S C([C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NPD - 94B C7 H13 N O4 C([C@H]1[C....
2 5NPE - 948 C7 H13 N O4 C([C@H]1[C....
3 4B9Z Ki = 81.4 uM GLC GLC AC1 n/a n/a
4 5NPC - 94E C7 H12 O8 S C([C@@H]1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NPD - 94B C7 H13 N O4 C([C@H]1[C....
2 5NPE - 948 C7 H13 N O4 C([C@H]1[C....
3 4B9Z Ki = 81.4 uM GLC GLC AC1 n/a n/a
4 5NPC - 94E C7 H12 O8 S C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 94B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 94B 1 1
2 948 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 94B; Similar ligands found: 578
No: Ligand Similarity coefficient
1 G2F 0.9867
2 GLC 0.9850
3 PA1 0.9837
4 BGC 0.9805
5 GLF 0.9801
6 SHG 0.9743
7 G3F 0.9739
8 NOJ 0.9732
9 GCS 0.9705
10 LGC 0.9696
11 GAL 0.9683
12 LCN 0.9663
13 ZB1 0.9658
14 KJY 0.9634
15 4AA 0.9602
16 MAN 0.9596
17 GCU 0.9596
18 NOY 0.9594
19 ASO 0.9581
20 MA3 0.9570
21 GLA 0.9565
22 GCB 0.9565
23 KBG 0.9564
24 8S0 0.9553
25 GYP 0.9545
26 BMA 0.9545
27 B57 0.9541
28 5QX 0.9536
29 BDP 0.9523
30 IFL 0.9522
31 DMJ 0.9521
32 FYU 0.9514
33 GLT 0.9508
34 XYP 0.9493
35 LXC 0.9488
36 X6X 0.9480
37 GXL 0.9478
38 EVA 0.9478
39 MNM 0.9476
40 ARB 0.9474
41 PFB 0.9467
42 DQN 0.9467
43 5WX 0.9463
44 3MG 0.9460
45 329 0.9458
46 3IT 0.9458
47 SOE 0.9452
48 FUL 0.9450
49 PXL 0.9445
50 3DM 0.9443
51 TEP 0.9443
52 3RK 0.9442
53 Q88 0.9437
54 PXM 0.9436
55 3HA 0.9435
56 IFM 0.9432
57 GAF 0.9432
58 VK3 0.9429
59 G4D 0.9424
60 FUF 0.9417
61 DHK 0.9417
62 V55 0.9416
63 XYS 0.9413
64 XXR 0.9406
65 ZZT 0.9402
66 DFB 0.9398
67 BTE 0.9398
68 T6C 0.9397
69 95Z 0.9394
70 AFR 0.9394
71 2H5 0.9393
72 8H8 0.9391
73 GIV 0.9391
74 AZF 0.9389
75 HMU 0.9387
76 CN0 0.9385
77 G6D 0.9381
78 GOO 0.9380
79 DBH 0.9380
80 ZWZ 0.9379
81 3WA 0.9374
82 RAM 0.9367
83 RM4 0.9364
84 B53 0.9363
85 ISE 0.9360
86 OXZ 0.9356
87 AHR 0.9353
88 7MH 0.9353
89 GRE 0.9351
90 1LQ 0.9347
91 MFB 0.9345
92 GUN 0.9336
93 3M0 0.9335
94 XAN 0.9334
95 DOB 0.9332
96 AMG 0.9326
97 HMH 0.9326
98 25W 0.9322
99 FUC 0.9320
100 PRF 0.9319
101 3F0 0.9319
102 3XX 0.9318
103 5CU 0.9316
104 HX3 0.9316
105 ALL 0.9314
106 KOJ 0.9314
107 INS 0.9312
108 YSO 0.9310
109 6F0 0.9310
110 0MK 0.9308
111 CGB 0.9308
112 ARA 0.9306
113 IJZ 0.9304
114 HLZ 0.9299
115 HPA 0.9294
116 MMA 0.9293
117 ADA 0.9292
118 TTL 0.9289
119 149 0.9289
120 BHA 0.9286
121 FA0 0.9285
122 WOO 0.9283
123 FOT 0.9283
124 LYL 0.9281
125 7B4 0.9280
126 9DG 0.9276
127 FH2 0.9276
128 MZB 0.9271
129 TH7 0.9268
130 X09 0.9267
131 FCA 0.9264
132 MSN 0.9262
133 6M1 0.9259
134 82I 0.9258
135 GCV 0.9258
136 DGJ 0.9253
137 Q6T 0.9250
138 UEG 0.9246
139 1GN 0.9243
140 2FG 0.9242
141 ARW 0.9239
142 FDK 0.9238
143 SAL 0.9237
144 LKA 0.9235
145 AKH 0.9228
146 B62 0.9226
147 42C 0.9222
148 F81 0.9220
149 K3Q 0.9217
150 3DO 0.9214
151 URF 0.9214
152 ADE 0.9211
153 FRU 0.9209
154 JZ3 0.9208
155 GOX 0.9205
156 7D2 0.9202
157 HHA 0.9201
158 260 0.9200
159 BE2 0.9199
160 SWA 0.9193
161 4M0 0.9188
162 0FN 0.9187
163 261 0.9186
164 JTH 0.9185
165 7VJ 0.9185
166 PYG 0.9182
167 4NC 0.9178
168 TFU 0.9177
169 SHA 0.9175
170 CTS 0.9174
171 NSP 0.9171
172 7HP 0.9168
173 5NU 0.9166
174 BDF 0.9166
175 ES6 0.9162
176 EXO 0.9160
177 GTR 0.9158
178 7HQ 0.9148
179 FSW 0.9146
180 HXX 0.9146
181 4XV 0.9145
182 BNT 0.9144
183 RIB 0.9142
184 5RG 0.9140
185 SOR 0.9139
186 MBG 0.9136
187 KIB 0.9136
188 5M0 0.9132
189 WBU 0.9127
190 RIP 0.9125
191 GIO 0.9125
192 EUG 0.9124
193 2GS 0.9113
194 MFU 0.9113
195 KYD 0.9112
196 9PY 0.9108
197 FP1 0.9107
198 GTQ 0.9107
199 SYA 0.9106
200 KLW 0.9099
201 64K 0.9099
202 KGK 0.9097
203 DEE 0.9096
204 54G 0.9095
205 44V 0.9094
206 HTP 0.9094
207 YIO 0.9093
208 IF7 0.9092
209 RPQ 0.9088
210 2CZ 0.9088
211 F05 0.9086
212 39A 0.9085
213 DBJ 0.9084
214 NTM 0.9082
215 286 0.9081
216 6KX 0.9075
217 SJ5 0.9070
218 1U6 0.9070
219 3U4 0.9069
220 X05 0.9068
221 I1N 0.9066
222 JKE 0.9063
223 H76 0.9062
224 NDH 0.9057
225 32O 0.9057
226 L7T 0.9057
227 4PW 0.9056
228 FUB 0.9054
229 DFU 0.9053
230 LDP 0.9051
231 12Q 0.9051
232 GLG 0.9049
233 FCB 0.9045
234 DZX 0.9044
235 HQT 0.9040
236 23J 0.9040
237 C2U 0.9039
238 KP6 0.9038
239 GYE 0.9036
240 NK 0.9030
241 23A 0.9029
242 MVL 0.9028
243 IPB 0.9028
244 KJH 0.9024
245 2EC 0.9024
246 1WD 0.9023
247 SEJ 0.9022
248 GIF 0.9021
249 57O 0.9021
250 VNJ 0.9017
251 6LW 0.9010
252 06B 0.9010
253 EMZ 0.9009
254 5WY 0.9008
255 2CK 0.9007
256 ZXD 0.9007
257 YTB 0.9007
258 RNS 0.9007
259 NTZ 0.9005
260 7W1 0.9004
261 AH8 0.9002
262 24W 0.9002
263 4HM 0.9001
264 RUU 0.9000
265 67N 0.9000
266 AGK 0.8999
267 4XS 0.8999
268 JIF 0.8996
269 5MK 0.8996
270 PRZ 0.8994
271 GTZ 0.8993
272 1LN 0.8992
273 5DI 0.8991
274 6ME 0.8990
275 4XR 0.8989
276 TTY 0.8988
277 IDH 0.8988
278 ABE 0.8985
279 DIE 0.8983
280 FE DB1 0.8983
281 2ZV 0.8983
282 GCW 0.8982
283 R8A 0.8977
284 RM1 0.8970
285 293 0.8967
286 BBF 0.8963
287 2XX 0.8962
288 2CL 0.8962
289 BCF 0.8962
290 SRT 0.8960
291 B0D 0.8960
292 BSX 0.8960
293 JZ4 0.8957
294 0LH 0.8956
295 DHQ 0.8955
296 OA3 0.8953
297 9TZ 0.8950
298 HJP 0.8947
299 4P0 0.8946
300 KIA 0.8946
301 6M4 0.8946
302 G5V 0.8946
303 NAG 0.8946
304 24B 0.8945
305 PRY 0.8944
306 CTL 0.8943
307 NDG 0.8942
308 IP0 0.8940
309 GIM 0.8940
310 2LP 0.8940
311 MIG 0.8940
312 NGW 0.8938
313 D3M 0.8935
314 M1A 0.8935
315 IBF 0.8935
316 SFU 0.8934
317 LRH 0.8928
318 HNQ 0.8926
319 M1H 0.8926
320 ASC 0.8922
321 XM0 0.8921
322 15L 0.8921
323 DBX 0.8921
324 BK9 0.8920
325 GZL 0.8919
326 NQ 0.8918
327 FBT 0.8917
328 JFD 0.8912
329 DOR 0.8912
330 PYQ 0.8911
331 MT5 0.8910
332 GOG 0.8910
333 A65 0.8909
334 LTM 0.8906
335 FDB 0.8904
336 NEQ 0.8903
337 NGT 0.8900
338 HQY 0.8899
339 CWM 0.8893
340 289 0.8892
341 JZ1 0.8892
342 2M5 0.8890
343 GXY 0.8890
344 3SK 0.8890
345 HZQ 0.8888
346 R8V 0.8887
347 AUD 0.8887
348 EDG 0.8885
349 3CU 0.8885
350 FHN 0.8884
351 ES1 0.8884
352 1NP 0.8883
353 AZA 0.8882
354 HFB 0.8882
355 DIG 0.8876
356 5Q0 0.8876
357 1SQ 0.8874
358 6CS 0.8874
359 N5J 0.8872
360 GT0 0.8869
361 5SG 0.8868
362 VOH 0.8867
363 O72 0.8866
364 AEZ 0.8864
365 PSV 0.8862
366 ADK 0.8862
367 XQG 0.8861
368 H6B 0.8861
369 F1A 0.8861
370 ES0 0.8861
371 ZZ3 0.8860
372 E7Z 0.8857
373 3MA 0.8854
374 FA3 0.8854
375 F34 0.8851
376 2A9 0.8851
377 PCI 0.8851
378 6AP 0.8850
379 JBQ 0.8849
380 4RW 0.8849
381 MO8 0.8848
382 4YS 0.8846
383 XLS 0.8845
384 495 0.8845
385 MT0 0.8845
386 141 0.8843
387 FX1 0.8842
388 TLA 0.8842
389 GLY PRO 0.8840
390 LMR 0.8840
391 PX7 0.8839
392 BCU 0.8837
393 12M 0.8837
394 QIC 0.8836
395 AOS 0.8835
396 4M4 0.8832
397 2MN 0.8830
398 XXP 0.8828
399 IPM 0.8827
400 5IQ 0.8826
401 7CZ 0.8825
402 H7Y 0.8825
403 MR1 0.8825
404 HH8 0.8825
405 JPZ 0.8823
406 LNR 0.8823
407 5WU 0.8822
408 NGO 0.8821
409 K5W 0.8820
410 OMD 0.8820
411 JBH 0.8819
412 9YT 0.8818
413 5FN 0.8816
414 N7P 0.8816
415 ISZ 0.8815
416 IT9 0.8809
417 5CL 0.8808
418 GDL 0.8807
419 CAX 0.8807
420 NOK 0.8806
421 ISD 0.8806
422 1WG 0.8806
423 H62 0.8804
424 GTL 0.8804
425 A2F 0.8803
426 IPZ 0.8800
427 F5B 0.8800
428 EKZ 0.8799
429 2FY 0.8798
430 12B 0.8798
431 SF6 0.8794
432 EOL 0.8794
433 AIN 0.8793
434 IGA 0.8789
435 4JJ 0.8785
436 3CE 0.8783
437 EPR 0.8783
438 3RI 0.8780
439 4SV 0.8778
440 R9S 0.8777
441 ADZ 0.8776
442 JBK 0.8776
443 C2A 0.8775
444 MCT 0.8772
445 QM1 0.8769
446 9KH 0.8768
447 BEU 0.8765
448 AS3 0.8765
449 MZG 0.8759
450 1AB 0.8757
451 XBZ 0.8756
452 PYD 0.8754
453 2A7 0.8753
454 1LM 0.8750
455 JXN 0.8750
456 FBV 0.8750
457 2TQ 0.8748
458 TSS 0.8748
459 M3S 0.8747
460 2AC 0.8747
461 0TR 0.8746
462 4CL 0.8745
463 15N 0.8745
464 4HO 0.8743
465 BDR 0.8743
466 SF9 0.8742
467 0W8 0.8741
468 6MP 0.8740
469 UQ 0.8739
470 42J 0.8738
471 7WA 0.8734
472 GSY 0.8730
473 KKN 0.8730
474 SYG 0.8729
475 TDR 0.8722
476 5QY 0.8722
477 TH0 0.8721
478 5JC 0.8719
479 LOG 0.8718
480 FBA 0.8715
481 N8P 0.8713
482 AEH 0.8712
483 MBD 0.8711
484 OHP 0.8710
485 R2B 0.8709
486 RB5 0.8708
487 10L 0.8707
488 YH7 0.8706
489 JZ2 0.8704
490 9HX 0.8704
491 2MP 0.8703
492 9DA 0.8700
493 HIO 0.8699
494 XYD 0.8699
495 2CM 0.8698
496 BP1 0.8697
497 34A 0.8693
498 GMN 0.8693
499 FA6 0.8693
500 L3Q 0.8693
501 Z6J 0.8692
502 0JD 0.8692
503 ZZZ 0.8691
504 JFJ 0.8691
505 PSJ 0.8689
506 JXZ 0.8688
507 DHS 0.8688
508 CIP 0.8687
509 DUB 0.8685
510 TNX 0.8684
511 MWM 0.8684
512 6MH 0.8683
513 2YU 0.8682
514 4ZE 0.8680
515 GLO 0.8680
516 HKD 0.8680
517 LFR 0.8675
518 9R5 0.8674
519 X1P 0.8673
520 327 0.8672
521 ARP 0.8669
522 GLL 0.8669
523 A1U 0.8667
524 1MC 0.8667
525 4JO 0.8666
526 EV0 0.8666
527 APS 0.8666
528 EQT 0.8666
529 43M 0.8665
530 NGA 0.8664
531 S76 0.8664
532 TM4 0.8664
533 F3B 0.8662
534 QOS 0.8661
535 5UC 0.8657
536 ES4 0.8657
537 3R9 0.8657
538 5MH 0.8656
539 2MY 0.8653
540 MXN 0.8650
541 ICP 0.8650
542 7WV 0.8648
543 3MH 0.8647
544 FPK 0.8646
545 SWD 0.8645
546 3FA 0.8645
547 9TY 0.8645
548 4NG 0.8643
549 CIT 0.8641
550 SR1 0.8639
551 TAG 0.8639
552 PM6 0.8638
553 35C 0.8637
554 XYL 0.8636
555 RXR 0.8630
556 FLM 0.8629
557 290 0.8627
558 7N0 0.8626
559 HA7 0.8622
560 2C9 0.8622
561 TM7 0.8621
562 HT4 0.8621
563 3MC 0.8621
564 RBL 0.8621
565 SR4 0.8618
566 GLU 0.8615
567 HQ9 0.8613
568 ALA PRO 0.8601
569 FFP 0.8593
570 CKX 0.8590
571 TLD 0.8582
572 HDL 0.8579
573 HHT 0.8578
574 VC2 0.8577
575 XUL 0.8575
576 CXF 0.8571
577 BM3 0.8556
578 ICB 0.8545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B9Z; Ligand: GLC GLC AC1; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 4b9z.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4AMW 5DI 26.4382
2 5H9O GLC 38.0661
3 5HJO DGO Z61 38.0661
4 5H9O GLC 38.0661
5 3MKK GLC BGC 44.4444
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