Receptor
PDB id Resolution Class Description Source Keywords
2AFX 1.64 Å EC: 2.3.2.5 CRYSTAL STRUCTURE OF HUMAN GLUTAMINYL CYCLASE IN COMPLEX WIT BENZYLIMIDAZOLE HOMO SAPIENS ALPHA-BETA PROTEIN METALLOPROTEIN TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF HUMAN GLUTAMINYL CYCLASE, AN RESPONSIBLE FOR PROTEIN N-TERMINAL PYROGLUTAMATE FO PROC.NATL.ACAD.SCI.USA V. 102 13117 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1BN A:1501;
B:2501;
 Valid;
Valid;
 none;
none;
 submit data
158.2 C10 H10 N2 c1ccc...
SO4 A:998;
B:999;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
ZN A:996;
B:997;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GBX 1.72 Å EC: 2.3.2.5 CRYSTAL STRUCTURE OF HUMAN GLUTAMINYL CYCLASE VARIANT Y115E- COMPLEX WITH SEN177 HOMO SAPIENS INHIBITOR CYCLOTRANSFERASE ZINC ENZYME ALZHEIMER TRANSFE
Ref.: THE STRUCTURE OF THE HUMAN GLUTAMINYL CYCLASE-SEN17 INDICATES ROUTES FOR DEVELOPING NEW POTENT INHIBITO POSSIBLE AGENTS FOR THE TREATMENT OF NEUROLOGICAL D J. BIOL. INORG. CHEM. V. 23 1219 2018
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2AFU - BGT C9 H18 N2 O3 CC(C)(C)OC....
2 6YJY - PCA LEU TYR n/a n/a
3 3PBB Ki = 0.095 uM PBD C15 H20 N4 O2 S COc1ccc(cc....
4 2AFW Ki = 17 uM AHN C7 H11 N3 O CC(=O)NCCc....
5 4YWY - PBD C15 H20 N4 O2 S COc1ccc(cc....
6 2AFZ - NVI C5 H7 N2 C=C[n+]1cc....
7 2AFX - 1BN C10 H10 N2 c1ccc(cc1)....
8 6GBX Ki = 0.02 uM S77 C18 H19 F N6 Cn1cnnc1C2....
9 6YI1 - ORT PHE 66N n/a n/a
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2AFU - BGT C9 H18 N2 O3 CC(C)(C)OC....
2 6YJY - PCA LEU TYR n/a n/a
3 3PBB Ki = 0.095 uM PBD C15 H20 N4 O2 S COc1ccc(cc....
4 2AFW Ki = 17 uM AHN C7 H11 N3 O CC(=O)NCCc....
5 4YWY - PBD C15 H20 N4 O2 S COc1ccc(cc....
6 2AFZ - NVI C5 H7 N2 C=C[n+]1cc....
7 2AFX - 1BN C10 H10 N2 c1ccc(cc1)....
8 6GBX Ki = 0.02 uM S77 C18 H19 F N6 Cn1cnnc1C2....
9 6YI1 - ORT PHE 66N n/a n/a
10 3SI2 ic50 = 3 nM PBD C15 H20 N4 O2 S COc1ccc(cc....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4F9V - PBD C15 H20 N4 O2 S COc1ccc(cc....
2 4F9U Ki = 3139 nM PBD C15 H20 N4 O2 S COc1ccc(cc....
3 3PB7 Ki = 1.817 uM PBD C15 H20 N4 O2 S COc1ccc(cc....
4 3PB8 Ki = 5.748 uM AHN C7 H11 N3 O CC(=O)NCCc....
5 3PB9 Ki = 0.262 uM 1BN C10 H10 N2 c1ccc(cc1)....
6 4FAI - PBD C15 H20 N4 O2 S COc1ccc(cc....
7 4FBE - PBD C15 H20 N4 O2 S COc1ccc(cc....
8 2AFU - BGT C9 H18 N2 O3 CC(C)(C)OC....
9 6YJY - PCA LEU TYR n/a n/a
10 3PBB Ki = 0.095 uM PBD C15 H20 N4 O2 S COc1ccc(cc....
11 2AFW Ki = 17 uM AHN C7 H11 N3 O CC(=O)NCCc....
12 4YWY - PBD C15 H20 N4 O2 S COc1ccc(cc....
13 2AFZ - NVI C5 H7 N2 C=C[n+]1cc....
14 2AFX - 1BN C10 H10 N2 c1ccc(cc1)....
15 6GBX Ki = 0.02 uM S77 C18 H19 F N6 Cn1cnnc1C2....
16 6YI1 - ORT PHE 66N n/a n/a
17 3SI2 ic50 = 3 nM PBD C15 H20 N4 O2 S COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1BN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1BN 1 1
2 PB2 0.627907 0.925926
Similar Ligands (3D)
Ligand no: 1; Ligand: 1BN; Similar ligands found: 546
No: Ligand Similarity coefficient
1 M6H 0.9854
2 3QO 0.9771
3 TZM 0.9706
4 LL2 0.9611
5 HCI 0.9596
6 FK8 0.9525
7 C82 0.9524
8 54F 0.9523
9 M45 0.9509
10 HX8 0.9501
11 NFA 0.9489
12 PHE 0.9482
13 LVD 0.9473
14 N2Y 0.9469
15 DPN 0.9457
16 M5E 0.9456
17 PPY 0.9450
18 YIE 0.9443
19 56D 0.9435
20 ENO 0.9434
21 CXP 0.9414
22 HF2 0.9409
23 0QW 0.9398
24 N9J 0.9395
25 J0Z 0.9380
26 HHI 0.9377
27 HIS 0.9373
28 BZQ 0.9372
29 B40 0.9369
30 4PN 0.9368
31 6J5 0.9349
32 AHN 0.9348
33 PO6 0.9347
34 K7M 0.9345
35 GNW 0.9338
36 M74 0.9328
37 GZ2 0.9323
38 4HP 0.9302
39 9W5 0.9301
40 HFA 0.9297
41 1L5 0.9296
42 BNL 0.9287
43 4ZD 0.9285
44 DHY 0.9282
45 TIH 0.9281
46 P58 0.9278
47 2IT 0.9270
48 AKG 0.9266
49 HXY 0.9260
50 SHI 0.9257
51 C53 0.9255
52 B3U 0.9254
53 3VW 0.9249
54 BNF 0.9245
55 PFF 0.9241
56 CH8 0.9239
57 MJ5 0.9233
58 A3M 0.9233
59 TYR 0.9231
60 AOT 0.9231
61 OOG 0.9226
62 FPL 0.9225
63 9VQ 0.9224
64 M3H 0.9221
65 DHC 0.9218
66 S0F 0.9216
67 0OL 0.9216
68 NCT 0.9211
69 GLU 0.9210
70 HHH 0.9207
71 4FP 0.9206
72 RLG 0.9206
73 OA1 0.9205
74 HPP 0.9205
75 11C 0.9202
76 PAC 0.9202
77 DTY 0.9201
78 DHI 0.9199
79 MES 0.9198
80 F90 0.9192
81 S2P 0.9191
82 Q9Z 0.9189
83 4TB 0.9189
84 11X 0.9183
85 TYL 0.9182
86 3YP 0.9181
87 O45 0.9179
88 Z70 0.9175
89 S8V 0.9169
90 CLU 0.9168
91 UN1 0.9164
92 7BC 0.9158
93 SOJ 0.9155
94 YIP 0.9153
95 HIC 0.9153
96 61M 0.9151
97 HNK 0.9151
98 DIR 0.9150
99 XIZ 0.9149
100 TYE 0.9148
101 848 0.9144
102 XDK 0.9139
103 HNL 0.9133
104 4LW 0.9132
105 EQW 0.9131
106 J4K 0.9131
107 3C4 0.9128
108 MMS 0.9127
109 HL4 0.9126
110 DYT 0.9124
111 6HO 0.9122
112 4BF 0.9119
113 PBA 0.9119
114 2UB 0.9118
115 GLR 0.9117
116 YZM 0.9116
117 URO 0.9110
118 GGB 0.9104
119 SLY 0.9103
120 PCS 0.9096
121 6TZ 0.9095
122 C0H 0.9095
123 AEG 0.9090
124 OGA 0.9090
125 ARG 0.9090
126 S7A 0.9088
127 DGN 0.9088
128 9RW 0.9087
129 CLT 0.9087
130 KTA 0.9087
131 PBN 0.9086
132 7ZL 0.9082
133 6FZ 0.9078
134 HSX 0.9074
135 9PL 0.9071
136 AHC 0.9071
137 5NI 0.9067
138 SYC 0.9063
139 XI7 0.9062
140 TOH 0.9061
141 BPY 0.9061
142 DAH 0.9060
143 PPT 0.9060
144 264 0.9057
145 R2P 0.9056
146 PH3 0.9055
147 5XB 0.9052
148 CPZ 0.9049
149 HGA 0.9046
150 SAF 0.9043
151 0L1 0.9041
152 P80 0.9040
153 KYN 0.9035
154 1VK 0.9035
155 BRH 0.9033
156 L5V 0.9029
157 ICB 0.9026
158 1X4 0.9025
159 HJH 0.9023
160 A7Q 0.9023
161 TRP 0.9022
162 8OZ 0.9022
163 JZA 0.9022
164 C1M 0.9020
165 HQJ 0.9019
166 4LV 0.9019
167 3CR 0.9015
168 S2G 0.9015
169 MSR 0.9014
170 EYV 0.9011
171 NYL 0.9010
172 263 0.9007
173 3H2 0.9005
174 HNH 0.9005
175 URP 0.9004
176 FHC 0.9001
177 DXG 0.9000
178 PMF 0.8999
179 TYC 0.8999
180 PRA 0.8999
181 P7Y 0.8993
182 7OD 0.8991
183 2HG 0.8991
184 3QM 0.8990
185 7QS 0.8985
186 B85 0.8985
187 TCA 0.8984
188 2O6 0.8983
189 KPA 0.8983
190 GLN 0.8982
191 KDG 0.8978
192 1PS 0.8978
193 QY9 0.8977
194 J9N 0.8976
195 M4T 0.8976
196 36E 0.8976
197 7Q1 0.8975
198 5WZ 0.8975
199 QUS 0.8968
200 ERZ 0.8968
201 F4E 0.8968
202 IWT 0.8968
203 LT1 0.8967
204 GRO 0.8965
205 AVI 0.8965
206 A29 0.8965
207 8U3 0.8963
208 OJD 0.8961
209 JRB 0.8958
210 PRO GLY 0.8958
211 DZA 0.8957
212 SV4 0.8957
213 1A7 0.8956
214 7VP 0.8955
215 1F1 0.8954
216 SNU 0.8952
217 GVG 0.8951
218 PIM 0.8950
219 36M 0.8949
220 HC4 0.8948
221 GJZ 0.8947
222 0A9 0.8946
223 R9J 0.8946
224 TSR 0.8943
225 GGL 0.8941
226 N4B 0.8940
227 ONL 0.8937
228 ISA 0.8937
229 QH3 0.8937
230 ALE 0.8935
231 HX4 0.8933
232 HLP 0.8933
233 7C3 0.8933
234 CS2 0.8932
235 DGL 0.8931
236 268 0.8930
237 A6H 0.8930
238 YPN 0.8930
239 2NP 0.8930
240 XQI 0.8927
241 R20 0.8923
242 173 0.8922
243 SOL 0.8921
244 BHO 0.8921
245 46P 0.8921
246 SMN 0.8920
247 ISZ 0.8920
248 7UC 0.8919
249 IOS 0.8919
250 CFA 0.8918
251 CH9 0.8918
252 3LR 0.8918
253 4OG 0.8915
254 3BU 0.8915
255 R9M 0.8915
256 Q03 0.8912
257 GUA 0.8912
258 GCO 0.8910
259 NNH 0.8909
260 RJY 0.8908
261 S0W 0.8907
262 Q06 0.8907
263 HPS 0.8907
264 LSQ 0.8906
265 LJ4 0.8906
266 EYJ 0.8904
267 ZGL 0.8902
268 0OY 0.8902
269 YOF 0.8902
270 LDP 0.8902
271 49F 0.8901
272 EXD 0.8899
273 GO2 0.8898
274 XRS 0.8898
275 GWM 0.8897
276 7Y3 0.8895
277 XRX 0.8894
278 URS 0.8890
279 3PG 0.8890
280 258 0.8890
281 7R4 0.8888
282 7O4 0.8887
283 DTR 0.8886
284 PJW 0.8886
285 JF6 0.8882
286 363 0.8882
287 PHI 0.8882
288 LNR 0.8881
289 PSJ 0.8880
290 ABF 0.8879
291 23J 0.8877
292 TT4 0.8877
293 F06 0.8876
294 RP5 0.8876
295 7VY 0.8874
296 5LD 0.8871
297 FUD 0.8870
298 AMQ 0.8869
299 8GL 0.8869
300 KMH 0.8866
301 PIY 0.8866
302 DAR 0.8865
303 XYH 0.8864
304 2C2 0.8864
305 M3P 0.8863
306 E4P 0.8862
307 8OB 0.8862
308 MP5 0.8861
309 6ZX 0.8859
310 8OE 0.8858
311 505 0.8857
312 36Y 0.8857
313 DAL DAL 0.8854
314 JFM 0.8854
315 ESP 0.8854
316 RQD 0.8853
317 ZON 0.8853
318 LPK 0.8853
319 0NX 0.8852
320 S24 0.8850
321 FBM 0.8849
322 DI6 0.8848
323 EVF 0.8847
324 TPA 0.8846
325 IAC 0.8844
326 I2E 0.8841
327 L99 0.8840
328 J9Q 0.8840
329 B41 0.8839
330 52C 0.8837
331 NFM 0.8835
332 I1E 0.8835
333 C6Z 0.8834
334 X0V 0.8833
335 3A9 0.8832
336 SD4 0.8830
337 F9P 0.8826
338 MAJ 0.8825
339 MQB 0.8824
340 50C 0.8823
341 0HN 0.8822
342 HSO 0.8822
343 F98 0.8819
344 2BX 0.8819
345 E0O 0.8819
346 6NI 0.8819
347 R9G 0.8817
348 R9S 0.8814
349 6NT 0.8814
350 QMP 0.8813
351 3HG 0.8813
352 HDH 0.8811
353 TAG 0.8811
354 CFI 0.8811
355 14W 0.8810
356 97T 0.8810
357 M5H 0.8809
358 MUC 0.8807
359 EGR 0.8806
360 92G 0.8806
361 ATX 0.8806
362 LX1 0.8806
363 DHS 0.8805
364 K80 0.8804
365 152 0.8801
366 YIH 0.8800
367 3IL 0.8798
368 S7G 0.8795
369 DLT 0.8794
370 SNO 0.8794
371 4VY 0.8793
372 LYS 0.8792
373 DC5 0.8792
374 LTN 0.8790
375 1FD 0.8789
376 LUQ 0.8788
377 TLM 0.8787
378 APS 0.8784
379 CUT 0.8784
380 N2I 0.8783
381 RMN 0.8781
382 AAN 0.8780
383 AX3 0.8777
384 CMU 0.8776
385 0JD 0.8776
386 15N 0.8776
387 BPW 0.8775
388 MEQ 0.8774
389 IYR 0.8774
390 F52 0.8772
391 SEP 0.8770
392 41K 0.8767
393 M2E 0.8766
394 HWD 0.8765
395 E9P 0.8764
396 S0E 0.8763
397 HG3 0.8760
398 9RH 0.8760
399 Q04 0.8759
400 QBM 0.8756
401 XIY 0.8756
402 I4B 0.8755
403 MZT 0.8753
404 RNO 0.8753
405 4SX 0.8752
406 BL0 0.8751
407 13P 0.8751
408 1WC 0.8749
409 L22 0.8749
410 GLO 0.8747
411 HMS 0.8746
412 4XF 0.8746
413 JDN 0.8744
414 PDC 0.8744
415 PJL 0.8743
416 PEL 0.8742
417 N2Z 0.8741
418 PHU 0.8741
419 BHU 0.8738
420 AT3 0.8736
421 IOP 0.8736
422 EXG 0.8736
423 8G0 0.8733
424 TB8 0.8731
425 AG2 0.8731
426 YF3 0.8730
427 9ZE 0.8730
428 DER 0.8727
429 069 0.8727
430 5DL 0.8726
431 JB8 0.8722
432 ILO 0.8722
433 SBK 0.8722
434 BCU 0.8722
435 DHM 0.8721
436 3S5 0.8721
437 A9P 0.8720
438 5RP 0.8720
439 L14 0.8720
440 L13 0.8717
441 NIZ 0.8715
442 33S 0.8715
443 QFJ 0.8710
444 HL5 0.8706
445 5PV 0.8705
446 T03 0.8704
447 IP8 0.8704
448 3VR 0.8703
449 FWD 0.8703
450 GAE 0.8701
451 DHB 0.8700
452 N3W 0.8698
453 4FA 0.8696
454 FOM 0.8695
455 A5E 0.8695
456 SOR 0.8694
457 9BF 0.8694
458 5GT 0.8694
459 DEW 0.8693
460 CK2 0.8691
461 NM3 0.8689
462 SME 0.8688
463 F63 0.8685
464 OMD 0.8683
465 BDJ 0.8682
466 YRL 0.8679
467 RBJ 0.8677
468 NVU 0.8677
469 0LH 0.8677
470 TOM 0.8676
471 XDE 0.8676
472 A8K 0.8674
473 PGH 0.8671
474 92K 0.8670
475 GRF 0.8670
476 RUJ 0.8667
477 FEH 0.8665
478 BP3 0.8664
479 E35 0.8664
480 SDD 0.8664
481 TSS 0.8663
482 CCE 0.8662
483 OHP 0.8661
484 CCU 0.8660
485 2J5 0.8658
486 PLR 0.8657
487 Q02 0.8656
488 GOJ 0.8656
489 2B4 0.8656
490 23N 0.8655
491 CTE 0.8654
492 GPJ 0.8653
493 GPF 0.8653
494 ENV 0.8650
495 717 0.8648
496 ACA 0.8648
497 5VL 0.8644
498 OTR 0.8642
499 MTL 0.8642
500 2BG 0.8641
501 ZZU 0.8638
502 FBJ 0.8638
503 AEF 0.8637
504 TZF 0.8634
505 GLY GLY 0.8634
506 N6C 0.8628
507 GZQ 0.8627
508 2GA 0.8626
509 2LT 0.8623
510 5FX 0.8622
511 MR1 0.8618
512 TCL 0.8616
513 CHH 0.8613
514 ALA ALA 0.8612
515 MAH 0.8608
516 1XA 0.8603
517 Y4L 0.8602
518 RNS 0.8602
519 G14 0.8601
520 PLP 0.8599
521 RTK 0.8597
522 CCD 0.8597
523 H48 0.8595
524 NM2 0.8593
525 IWD 0.8590
526 XUL 0.8589
527 CWD 0.8587
528 STT 0.8586
529 PC 0.8580
530 2MR 0.8576
531 N1E 0.8575
532 BWD 0.8574
533 AMR 0.8573
534 PYU 0.8572
535 DE5 0.8567
536 AMH 0.8566
537 ASC 0.8566
538 BTM 0.8564
539 NMM 0.8559
540 DEE 0.8558
541 TQL 0.8556
542 ORN 0.8554
543 GP9 0.8553
544 KPC 0.8542
545 PEA 0.8526
546 HQ9 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GBX; Ligand: S77; 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: 6gbx.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6GBX; Ligand: S77; 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: 6gbx.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6GBX; Ligand: S77; 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: 6gbx.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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