Receptor
PDB id Resolution Class Description Source Keywords
5NPE 1.95 Å EC: 2.4.1.161 CRYSTAL STRUCTURE OF CJAGD31B (ALPHA-TRANSGLUCOSYLASE FROM G HYDROLASE FAMILY 31) IN COMPLEX WITH BETA CYCLOPHELLITOL AZP ROBE KY358 CELLVIBRIO JAPONICUS (STRAIN UEDA107) 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
948 A:910;
 Valid;
 none;
 submit data
175.182 C7 H13 N O4 C([C@...
SO4 A:904;
A:902;
A:903;
A:905;
A:901;
A:906;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
EDO A:909;
A:908;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
OXL A:911;
 Invalid;
 none;
 submit data
88.019 C2 O4 C(=O)...
PG4 A:907;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
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: 948; 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: 948; Similar ligands found: 749
No: Ligand Similarity coefficient
1 BGC 0.9861
2 NOJ 0.9779
3 G3F 0.9765
4 LGC 0.9729
5 LCN 0.9724
6 GLC 0.9717
7 GCS 0.9701
8 GAL 0.9700
9 G2F 0.9680
10 BMA 0.9657
11 IFL 0.9640
12 NOY 0.9637
13 SHG 0.9616
14 PA1 0.9615
15 3RK 0.9602
16 KJY 0.9599
17 ASO 0.9592
18 MNM 0.9589
19 SOE 0.9561
20 GLF 0.9557
21 LXC 0.9553
22 3MG 0.9526
23 BDP 0.9526
24 4AA 0.9519
25 B57 0.9508
26 AFR 0.9506
27 B53 0.9487
28 PXM 0.9486
29 5QX 0.9480
30 2H5 0.9475
31 ARB 0.9474
32 3HA 0.9463
33 KBG 0.9461
34 IFM 0.9458
35 XYP 0.9446
36 DBH 0.9441
37 FYU 0.9439
38 82I 0.9438
39 RAM 0.9438
40 PFB 0.9432
41 FUC 0.9429
42 EVA 0.9427
43 LYL 0.9423
44 DFB 0.9422
45 XYS 0.9416
46 GCB 0.9416
47 GCU 0.9410
48 GXL 0.9408
49 8S0 0.9402
50 3F0 0.9397
51 2FG 0.9393
52 25W 0.9390
53 PXL 0.9388
54 3IT 0.9384
55 DMJ 0.9382
56 Q88 0.9379
57 G6D 0.9377
58 3DM 0.9377
59 UEG 0.9375
60 OXZ 0.9371
61 3M0 0.9365
62 3WA 0.9364
63 DQN 0.9362
64 TEP 0.9360
65 GLA 0.9360
66 MAN 0.9358
67 AZF 0.9358
68 8H8 0.9357
69 GUN 0.9351
70 149 0.9349
71 1LQ 0.9344
72 6F0 0.9341
73 XXR 0.9334
74 BTE 0.9334
75 5WX 0.9333
76 V55 0.9331
77 ZB1 0.9331
78 CN0 0.9330
79 GRE 0.9330
80 ISE 0.9329
81 EXO 0.9320
82 VK3 0.9318
83 1U6 0.9317
84 XAN 0.9316
85 260 0.9303
86 CGB 0.9301
87 HXX 0.9300
88 SKM 0.9294
89 TTL 0.9294
90 5CU 0.9292
91 LKA 0.9290
92 9DG 0.9290
93 3XX 0.9289
94 0MK 0.9286
95 INS 0.9285
96 5NU 0.9281
97 95Z 0.9279
98 6M1 0.9277
99 G4D 0.9270
100 1GN 0.9270
101 0P6 0.9268
102 FA0 0.9265
103 I3A 0.9260
104 T6C 0.9257
105 GIV 0.9255
106 YSO 0.9254
107 Q6T 0.9254
108 ALL 0.9253
109 GIO 0.9252
110 HPA 0.9252
111 DHB 0.9251
112 HLZ 0.9248
113 FUB 0.9247
114 ZZT 0.9246
115 FRU 0.9246
116 HX3 0.9246
117 X6X 0.9242
118 AHR 0.9242
119 7MH 0.9241
120 NSP 0.9239
121 ARA 0.9238
122 DHK 0.9236
123 DGJ 0.9232
124 GAF 0.9229
125 MBG 0.9229
126 WOO 0.9227
127 FCB 0.9227
128 MYJ 0.9225
129 CTS 0.9225
130 6KX 0.9223
131 KOJ 0.9217
132 FUL 0.9211
133 HHA 0.9207
134 7B4 0.9203
135 FDK 0.9198
136 HQD 0.9197
137 NDG 0.9196
138 RM4 0.9196
139 PRF 0.9195
140 DOB 0.9195
141 4M0 0.9194
142 HMU 0.9193
143 FUF 0.9193
144 FHN 0.9193
145 URF 0.9193
146 B0D 0.9190
147 3Z8 0.9189
148 AKH 0.9188
149 9MG 0.9188
150 MMA 0.9187
151 HMH 0.9186
152 4HC 0.9185
153 GOX 0.9185
154 GLT 0.9185
155 BDF 0.9180
156 SAL 0.9175
157 5RO 0.9173
158 X09 0.9172
159 RIB 0.9171
160 GTR 0.9170
161 F81 0.9165
162 BZX 0.9163
163 ADA 0.9163
164 2EC 0.9163
165 5DI 0.9163
166 4PW 0.9162
167 F0J 0.9157
168 GYP 0.9156
169 BE2 0.9156
170 0R0 0.9155
171 8WT 0.9154
172 ADE 0.9153
173 SJ5 0.9152
174 M1Q 0.9152
175 7HQ 0.9151
176 24B 0.9149
177 GCV 0.9146
178 RNS 0.9146
179 BHA 0.9146
180 4NC 0.9144
181 CFF 0.9144
182 7HP 0.9143
183 0FN 0.9143
184 IF7 0.9141
185 G5V 0.9140
186 WBU 0.9140
187 5RN 0.9138
188 7VJ 0.9134
189 JZ3 0.9130
190 LSA 0.9130
191 TH7 0.9127
192 HBA 0.9126
193 EUG 0.9125
194 PYG 0.9123
195 MFB 0.9123
196 ES6 0.9122
197 ICO 0.9122
198 FP1 0.9120
199 ARW 0.9120
200 YIO 0.9120
201 NDM 0.9119
202 64K 0.9115
203 F5B 0.9113
204 FCA 0.9113
205 42C 0.9113
206 MFU 0.9112
207 2LP 0.9111
208 FBT 0.9109
209 CTL 0.9109
210 DFU 0.9109
211 FOT 0.9108
212 GOO 0.9108
213 IJZ 0.9107
214 44V 0.9104
215 I1N 0.9101
216 680 0.9099
217 3U4 0.9098
218 FSW 0.9096
219 MVL 0.9096
220 TBP 0.9094
221 8XQ 0.9092
222 GTQ 0.9090
223 CLZ 0.9088
224 MA3 0.9088
225 GIM 0.9087
226 7VS 0.9085
227 5M0 0.9085
228 7D2 0.9084
229 JTH 0.9082
230 X05 0.9079
231 39A 0.9077
232 KIB 0.9077
233 Q24 0.9074
234 261 0.9071
235 RPQ 0.9070
236 NGT 0.9069
237 YTB 0.9068
238 R8A 0.9066
239 5RG 0.9065
240 9PY 0.9063
241 6HQ 0.9062
242 BNT 0.9061
243 FH2 0.9061
244 NTZ 0.9060
245 KP6 0.9058
246 3DO 0.9055
247 B62 0.9054
248 4XR 0.9053
249 D3M 0.9053
250 K3Q 0.9053
251 RIP 0.9052
252 PHT 0.9049
253 329 0.9047
254 HH5 0.9045
255 NGW 0.9044
256 NK 0.9043
257 GDL 0.9042
258 QIC 0.9042
259 54G 0.9039
260 P3K 0.9039
261 DIE 0.9035
262 SYV 0.9035
263 GCW 0.9033
264 C2U 0.9031
265 3FH 0.9030
266 L7T 0.9028
267 GT0 0.9028
268 DBJ 0.9027
269 KGK 0.9020
270 VNJ 0.9018
271 GTL 0.9016
272 1LN 0.9016
273 12Q 0.9015
274 MSN 0.9013
275 PQ0 0.9012
276 F05 0.9010
277 SWA 0.9010
278 NAG 0.9010
279 GOG 0.9008
280 7W1 0.9007
281 PRZ 0.9007
282 SOR 0.9006
283 SHA 0.9004
284 IDH 0.9004
285 2KA 0.9004
286 HFB 0.9003
287 2GS 0.9003
288 FE DB1 0.9001
289 JZ4 0.9001
290 BSX 0.9000
291 PRY 0.8996
292 23A 0.8996
293 DZX 0.8996
294 4XV 0.8995
295 NTM 0.8995
296 57O 0.8995
297 3Z7 0.8994
298 2CL 0.8991
299 AEZ 0.8990
300 KJH 0.8990
301 GXY 0.8988
302 LDP 0.8987
303 SYA 0.8984
304 SKA 0.8982
305 NQ 0.8981
306 VOH 0.8981
307 HTP 0.8980
308 NGO 0.8980
309 XQG 0.8979
310 BCF 0.8978
311 3DY 0.8977
312 6M4 0.8977
313 JZ1 0.8977
314 TFU 0.8974
315 286 0.8974
316 3SK 0.8974
317 2XX 0.8973
318 KFH 0.8972
319 BK9 0.8971
320 DEE 0.8970
321 JKE 0.8970
322 2ZQ 0.8968
323 ZWZ 0.8968
324 5WY 0.8966
325 M0Q 0.8966
326 TTY 0.8964
327 OA3 0.8964
328 06B 0.8963
329 NDH 0.8962
330 F1A 0.8961
331 BBF 0.8959
332 F34 0.8957
333 4HM 0.8956
334 IPB 0.8956
335 HQT 0.8954
336 PCI 0.8952
337 AMG 0.8951
338 2CK 0.8950
339 2ZV 0.8949
340 QAS 0.8949
341 KYD 0.8947
342 24W 0.8946
343 AGK 0.8945
344 5MK 0.8940
345 67N 0.8939
346 ZXD 0.8938
347 MO8 0.8937
348 ASC 0.8936
349 9TZ 0.8936
350 SEJ 0.8936
351 M1A 0.8934
352 MT5 0.8934
353 15L 0.8931
354 IBF 0.8931
355 4P0 0.8929
356 FPY 0.8929
357 QAT 0.8928
358 UQ 0.8927
359 GIF 0.8926
360 4VP 0.8926
361 RXA 0.8923
362 MS9 0.8921
363 ABE 0.8921
364 HJP 0.8920
365 EOL 0.8919
366 FX1 0.8917
367 0LH 0.8912
368 DHQ 0.8909
369 44W 0.8907
370 6LW 0.8907
371 2CZ 0.8906
372 7B3 0.8905
373 PYQ 0.8904
374 MZB 0.8902
375 ARP 0.8900
376 3RI 0.8899
377 EMZ 0.8899
378 FDB 0.8898
379 ADZ 0.8898
380 2A9 0.8898
381 32O 0.8895
382 LTM 0.8893
383 SFU 0.8891
384 KLW 0.8891
385 F31 0.8890
386 DIG 0.8890
387 5CL 0.8890
388 5WU 0.8889
389 IP0 0.8888
390 ODO 0.8887
391 IT9 0.8886
392 42J 0.8884
393 GTZ 0.8880
394 F3B 0.8876
395 EQT 0.8875
396 HA7 0.8873
397 JUG 0.8871
398 HNQ 0.8870
399 JIF 0.8870
400 IPM 0.8868
401 H7Y 0.8868
402 JBK 0.8866
403 4XS 0.8863
404 3MA 0.8862
405 ADK 0.8862
406 NEQ 0.8859
407 XM0 0.8857
408 JBQ 0.8856
409 AZA 0.8854
410 GZ8 0.8854
411 37T 0.8853
412 A2G 0.8851
413 5FN 0.8845
414 KIA 0.8842
415 6ME 0.8842
416 H76 0.8842
417 7ME 0.8841
418 E7Z 0.8841
419 MR1 0.8841
420 TSS 0.8839
421 23J 0.8839
422 H62 0.8836
423 GYE 0.8836
424 R9S 0.8835
425 DRL 0.8835
426 DOR 0.8834
427 IFP 0.8834
428 141 0.8834
429 G1O 0.8834
430 ISD 0.8834
431 1WG 0.8833
432 1X7 0.8833
433 5Q0 0.8831
434 MWP 0.8829
435 1NP 0.8829
436 TLA 0.8828
437 OMD 0.8827
438 JXN 0.8826
439 RM1 0.8825
440 DBX 0.8824
441 JXZ 0.8823
442 HQY 0.8822
443 AH8 0.8821
444 CWM 0.8821
445 1PT 0.8821
446 0TR 0.8820
447 FBV 0.8819
448 1LM 0.8818
449 SRT 0.8817
450 NOK 0.8816
451 ES1 0.8816
452 2MN 0.8813
453 EKZ 0.8813
454 LRH 0.8812
455 4RW 0.8812
456 FA3 0.8812
457 SVD 0.8811
458 A7W 0.8810
459 495 0.8810
460 Z6J 0.8810
461 MCT 0.8808
462 8CM 0.8807
463 MT0 0.8806
464 1XX 0.8805
465 A65 0.8805
466 6VD 0.8803
467 HQ9 0.8802
468 1AB 0.8802
469 R2B 0.8800
470 2AC 0.8800
471 ROR 0.8800
472 N5J 0.8799
473 5SG 0.8798
474 R8V 0.8798
475 KUF 0.8798
476 HZQ 0.8797
477 BCU 0.8796
478 JFD 0.8796
479 O72 0.8796
480 H42 0.8796
481 4ME 0.8795
482 1WD 0.8795
483 IGA 0.8795
484 C2A 0.8792
485 1SQ 0.8791
486 2FY 0.8790
487 GMN 0.8790
488 QOS 0.8789
489 PAF 0.8787
490 4JT 0.8786
491 M3S 0.8785
492 A2F 0.8785
493 KBB 0.8785
494 ISN 0.8784
495 XLS 0.8784
496 PE0 0.8782
497 FB1 0.8782
498 JXW 0.8781
499 ES0 0.8780
500 4YS 0.8780
501 MBD 0.8780
502 XYD 0.8780
503 RAT 0.8780
504 5IQ 0.8778
505 XHP 0.8777
506 JFJ 0.8777
507 AZG 0.8776
508 TAG 0.8776
509 XQ0 0.8775
510 YQA 0.8773
511 KPL 0.8773
512 4HO 0.8773
513 4Z4 0.8771
514 6CS 0.8770
515 APS 0.8768
516 HH8 0.8768
517 AZ9 0.8767
518 JPZ 0.8767
519 2C9 0.8767
520 EDG 0.8766
521 SRO 0.8765
522 DQA 0.8765
523 4M4 0.8765
524 290 0.8765
525 8ZE 0.8763
526 X0V 0.8762
527 BEU 0.8761
528 OHP 0.8761
529 32X 0.8760
530 FFP 0.8760
531 4JJ 0.8760
532 RB5 0.8759
533 ZZZ 0.8759
534 SYG 0.8758
535 MEW 0.8757
536 A1U 0.8757
537 2CM 0.8756
538 3FA 0.8756
539 9KH 0.8756
540 PFL 0.8756
541 AZ8 0.8755
542 2MY 0.8755
543 12M 0.8755
544 L3Q 0.8754
545 CFP 0.8754
546 FLM 0.8753
547 PX7 0.8753
548 3CE 0.8752
549 ZVO 0.8752
550 JBH 0.8750
551 TDR 0.8750
552 2MP 0.8750
553 EPR 0.8750
554 7NI 0.8749
555 RHU 0.8748
556 BOA 0.8748
557 1XM 0.8748
558 6AI 0.8748
559 4ZE 0.8748
560 MZG 0.8746
561 293 0.8745
562 NNO 0.8745
563 92K 0.8744
564 H6B 0.8744
565 XBZ 0.8744
566 MWM 0.8743
567 5MH 0.8742
568 AQO 0.8742
569 APZ 0.8741
570 7CZ 0.8740
571 GZL 0.8740
572 EA1 0.8739
573 ASN 0.8739
574 3MH 0.8735
575 2CQ 0.8735
576 ZZ3 0.8734
577 YRL 0.8734
578 6AP 0.8733
579 34A 0.8733
580 MWJ 0.8733
581 QM1 0.8731
582 4XH 0.8731
583 1DW 0.8730
584 150 0.8730
585 1MC 0.8727
586 5WV 0.8727
587 12B 0.8726
588 LZM 0.8724
589 03V 0.8724
590 BR9 0.8724
591 3MC 0.8724
592 717 0.8722
593 4JL 0.8721
594 DUB 0.8720
595 COU 0.8719
596 AIN 0.8718
597 FBA 0.8718
598 9R5 0.8716
599 TH0 0.8716
600 JZ2 0.8716
601 5UC 0.8716
602 4CL 0.8715
603 5JC 0.8715
604 PSV 0.8714
605 ICP 0.8714
606 SX1 0.8714
607 PYD 0.8714
608 4SV 0.8713
609 NSG 0.8713
610 MRW 0.8713
611 60P 0.8711
612 3C2 0.8711
613 6MP 0.8710
614 GSY 0.8708
615 LNR 0.8706
616 IPZ 0.8705
617 RXR 0.8705
618 27Y 0.8704
619 9DA 0.8703
620 HIO 0.8702
621 7W4 0.8701
622 43M 0.8700
623 0W8 0.8700
624 ZZ8 0.8699
625 TNX 0.8699
626 TLD 0.8698
627 K5W 0.8697
628 42A 0.8696
629 5QY 0.8696
630 I2M 0.8694
631 UNC 0.8694
632 R1X 0.8694
633 5GU 0.8692
634 KKN 0.8692
635 BM3 0.8691
636 EYK 0.8690
637 6MH 0.8690
638 9HX 0.8689
639 2F8 0.8685
640 TM4 0.8685
641 3C1 0.8684
642 4JO 0.8683
643 AJ2 0.8682
644 9EW 0.8682
645 NGA 0.8682
646 TM7 0.8681
647 YH7 0.8681
648 2YU 0.8680
649 GLY PRO 0.8680
650 SR1 0.8679
651 IBM 0.8678
652 9TY 0.8676
653 CAX 0.8675
654 HT4 0.8675
655 7WA 0.8675
656 14O 0.8674
657 TAR 0.8673
658 HHT 0.8671
659 GJS 0.8671
660 ES7 0.8670
661 4FS 0.8669
662 ES4 0.8668
663 M5K 0.8667
664 15N 0.8666
665 DIN 0.8663
666 N8P 0.8662
667 OCH 0.8662
668 GLG 0.8660
669 F4Z 0.8660
670 275 0.8660
671 3R6 0.8659
672 TC7 0.8657
673 PM6 0.8657
674 0JD 0.8655
675 45C 0.8655
676 5MB 0.8655
677 JBE 0.8655
678 F60 0.8655
679 SF9 0.8654
680 4FA 0.8653
681 E7R 0.8653
682 DX4 0.8651
683 LFR 0.8649
684 LMR 0.8649
685 CBF 0.8649
686 PZM 0.8646
687 AEF 0.8646
688 BP1 0.8645
689 5H1 0.8642
690 LOG 0.8641
691 1P7 0.8637
692 10L 0.8635
693 7WV 0.8634
694 NPY 0.8633
695 ES5 0.8631
696 SVN 0.8630
697 XUL 0.8629
698 2AQ 0.8627
699 FA6 0.8624
700 HKD 0.8624
701 2A7 0.8623
702 DMD 0.8623
703 S76 0.8623
704 5MI 0.8621
705 35C 0.8619
706 4ZC 0.8618
707 0RW 0.8616
708 94N 0.8615
709 S24 0.8615
710 GNL 0.8615
711 2K4 0.8613
712 0CU 0.8613
713 3ID 0.8612
714 CIP 0.8611
715 6GU 0.8611
716 BBK 0.8610
717 GLO 0.8605
718 SWD 0.8604
719 1XN 0.8604
720 289 0.8603
721 B60 0.8601
722 GC3 0.8601
723 ES9 0.8601
724 Y8I 0.8594
725 C2B 0.8592
726 QUZ 0.8591
727 BCP 0.8591
728 6M9 0.8590
729 EV0 0.8587
730 RBJ 0.8585
731 SF6 0.8577
732 ILE 0.8577
733 11S 0.8576
734 IUR 0.8571
735 5NE 0.8570
736 AS3 0.8567
737 5B1 0.8565
738 ICB 0.8562
739 MAG 0.8560
740 H4N 0.8560
741 PBR 0.8555
742 FK1 0.8555
743 P84 0.8547
744 KT7 0.8541
745 3C4 0.8540
746 NLA 0.8535
747 DPZ 0.8532
748 TSR 0.8525
749 DHY 0.8507
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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