Receptor
PDB id Resolution Class Description Source Keywords
5afn 2.15 Å NON-ENZYME: SIGNAL_HORMONE ALPHA7-ACHBP IN COMPLEX WITH LOBELINE AND FRAGMENT 5 HOMO SAPIENS, LYMNAEA STAGNALIS TRANSPORT PROTEIN PENTAMERIC LIGAND-GATED ION CHANNELS CYSRECEPTOR NICOTINIC ACETYLCHOLINE RECEPTOR ALLOSTERIC MODUDRUG DISCOVERY
Ref.: MOLECULAR BLUEPRINT OF ALLOSTERIC BINDING SITES IN HOMOLOGUE OF THE AGONIST-BINDING DOMAIN OF THE ALPH NICOTINIC ACETYLCHOLINE RECEPTOR. PROC.NATL.ACAD.SCI.USA V. 112 E2543 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG D:302;
C:302;
E:301;
B:301;
E:302;
D:301;
A:302;
B:302;
A:301;
C:301;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
OJD D:1215;
E:1215;
C:1215;
A:1215;
B:1217;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 ic50 = 34 uM
189.254 C12 H15 N O c1ccc...
GOL D:1206;
E:1208;
E:1206;
E:1207;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
L0B D:1205;
E:1205;
A:1205;
B:1207;
C:1205;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
337.455 C22 H27 N O2 CN1[C...
BMA A:303;
 Invalid;
 none;
 submit data
180.156 C6 H12 O6 C([C@...
MAN A:304;
 Invalid;
 none;
 submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OUH 2.5 Å NON-ENZYME: SIGNAL_HORMONE HUMANIZED ALPHA-ACHBP (ACETYLCHOLINE BINDING PROTEIN) IN COM LOBELINE. HOMO SAPIENS ACETYLCHOLINE BINDING PROTEIN NICOTINIC ACETYLCHOLINE RECEPCHOLINE-BINDING PROTEIN
Ref.: AN ALLOSTERIC BINDING SITE OF THE ALPHA 7 NICOTINIC ACETYLCHOLINE RECEPTOR REVEALED IN A HUMANIZED ACETYLCHOLINE-BINDING PROTEIN. J. BIOL. CHEM. V. 293 2534 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
2 5OUH - L0B C22 H27 N O2 CN1[C@@H](....
3 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
4 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
5 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
6 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
2 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
3 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
4 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
5 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
6 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
7 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
8 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
9 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
10 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
11 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
12 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
13 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
14 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
15 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
16 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
17 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
18 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
2 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
3 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
4 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
5 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
6 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
7 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
8 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
9 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
10 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
11 5OUH - L0B C22 H27 N O2 CN1[C@@H](....
12 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
13 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
14 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OJD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OJD 1 1
Ligand no: 2; Ligand: L0B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 L0B 1 1
2 LOB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: OJD; Similar ligands found: 503
No: Ligand Similarity coefficient
1 11X 0.9646
2 HX8 0.9555
3 A51 0.9538
4 4FP 0.9537
5 TPM 0.9534
6 SB7 0.9512
7 LL2 0.9505
8 SOJ 0.9496
9 A7Q 0.9477
10 6C9 0.9454
11 MJW 0.9446
12 S8P 0.9430
13 A8K 0.9429
14 3IP 0.9424
15 848 0.9407
16 P93 0.9402
17 68B 0.9398
18 EQW 0.9394
19 6C5 0.9386
20 BZM 0.9377
21 KPV 0.9372
22 SB9 0.9365
23 CUQ 0.9365
24 FPL 0.9362
25 JGY 0.9358
26 4ZD 0.9354
27 D4G 0.9348
28 9JH 0.9337
29 LZ5 0.9334
30 2M7 0.9325
31 MJ5 0.9320
32 PZX 0.9318
33 JF5 0.9314
34 BZQ 0.9309
35 DBE 0.9308
36 AOY 0.9295
37 HXY 0.9281
38 GJG 0.9279
39 YIE 0.9275
40 GNW 0.9275
41 0OY 0.9270
42 S0A 0.9269
43 N9M 0.9265
44 N9J 0.9263
45 D8Y 0.9263
46 9VQ 0.9259
47 94X 0.9256
48 6C4 0.9250
49 WCU 0.9241
50 C4E 0.9241
51 Z70 0.9234
52 0OM 0.9228
53 G8V 0.9223
54 5PV 0.9223
55 47V 0.9221
56 IAR 0.9219
57 26P 0.9219
58 5TO 0.9218
59 QME 0.9217
60 NK5 0.9216
61 ERZ 0.9216
62 AX4 0.9214
63 0OP 0.9212
64 CH8 0.9207
65 22F 0.9206
66 J4K 0.9202
67 KLS 0.9202
68 S0F 0.9200
69 6FG 0.9197
70 C82 0.9192
71 6J5 0.9188
72 8OB 0.9188
73 3QO 0.9186
74 2PV 0.9180
75 4MP 0.9180
76 PUE 0.9179
77 2PK 0.9179
78 S0D 0.9177
79 LPA 0.9175
80 F63 0.9169
81 D53 0.9159
82 RE4 0.9159
83 LVP 0.9158
84 2J5 0.9157
85 S7V 0.9154
86 TZM 0.9152
87 B5A 0.9148
88 5R8 0.9145
89 RDV 0.9141
90 FZ3 0.9139
91 IJ6 0.9139
92 DA3 0.9139
93 BVS 0.9138
94 A18 0.9135
95 AX5 0.9133
96 2JX 0.9130
97 XI7 0.9129
98 DCN 0.9129
99 ILO 0.9128
100 1PS 0.9126
101 S0B 0.9125
102 6C8 0.9125
103 C6Z 0.9122
104 8OE 0.9121
105 E9P 0.9118
106 ALY 0.9117
107 4AU 0.9117
108 2P3 0.9117
109 8CC 0.9116
110 N2Y 0.9115
111 CIR 0.9115
112 TOH 0.9111
113 7VY 0.9111
114 2OH 0.9110
115 0ON 0.9108
116 TCC 0.9104
117 HRG 0.9099
118 H48 0.9098
119 GHQ 0.9097
120 LR2 0.9095
121 6FR 0.9088
122 S46 0.9083
123 ARG 0.9083
124 9JT 0.9080
125 YIP 0.9080
126 1Q1 0.9077
127 3VQ 0.9075
128 QTD 0.9075
129 S7D 0.9073
130 3GZ 0.9070
131 4YZ 0.9065
132 KYN 0.9063
133 3KJ 0.9063
134 NAL 0.9062
135 3CX 0.9062
136 ENO 0.9061
137 HLP 0.9060
138 0UL 0.9059
139 TBJ 0.9058
140 3VR 0.9054
141 JX7 0.9053
142 SFY 0.9052
143 CUH 0.9049
144 50Q 0.9048
145 DI9 0.9046
146 CBE 0.9043
147 TYR 0.9043
148 3S9 0.9040
149 U13 0.9039
150 3VW 0.9038
151 JFM 0.9035
152 HPX 0.9030
153 FHV 0.9030
154 JA3 0.9029
155 0QA 0.9027
156 1YO 0.9026
157 1OH 0.9021
158 DA2 0.9021
159 HL6 0.9020
160 R7T 0.9018
161 D2G 0.9015
162 EXG 0.9014
163 EGV 0.9013
164 F18 0.9012
165 YIH 0.9012
166 5O5 0.9011
167 4TB 0.9011
168 RK4 0.9011
169 5H6 0.9010
170 DHH 0.9008
171 NPI 0.9008
172 L12 0.9007
173 MLY 0.9006
174 5KJ 0.9005
175 8CV 0.9005
176 OA1 0.9004
177 GGB 0.9004
178 HAR 0.9004
179 BSU 0.9004
180 3W1 0.9003
181 ENV 0.9002
182 IEE 0.9001
183 0V7 0.8993
184 4Z0 0.8993
185 NNH 0.8991
186 6HN 0.8990
187 TMG 0.8990
188 MMS 0.8987
189 6MW 0.8984
190 BSA 0.8983
191 JOV 0.8983
192 M5B 0.8982
193 J9Y 0.8978
194 4KJ 0.8976
195 CUT 0.8975
196 A9B 0.8975
197 536 0.8974
198 D1G 0.8974
199 G14 0.8973
200 37E 0.8972
201 6SD 0.8972
202 YE6 0.8970
203 4BX 0.8969
204 ZZU 0.8968
205 JCZ 0.8967
206 TCL 0.8965
207 YTZ 0.8964
208 SX2 0.8964
209 EQA 0.8962
210 0XR 0.8962
211 EXY 0.8961
212 1BN 0.8961
213 JFS 0.8960
214 LJ4 0.8959
215 0OL 0.8958
216 H35 0.8957
217 WT2 0.8954
218 4JK 0.8954
219 P2L 0.8953
220 14N 0.8952
221 F90 0.8951
222 SJR 0.8951
223 7ZO 0.8951
224 531 0.8947
225 4EU 0.8946
226 GVQ 0.8946
227 V15 0.8942
228 L2K 0.8942
229 M5P 0.8938
230 PCS 0.8937
231 HO6 0.8936
232 I2E 0.8934
233 BGK 0.8932
234 5S9 0.8932
235 HJD 0.8928
236 54F 0.8925
237 API 0.8925
238 VUR 0.8924
239 0K7 0.8924
240 ZRK 0.8924
241 JKK 0.8922
242 2NP 0.8921
243 FCW 0.8921
244 833 0.8920
245 XCG 0.8918
246 IJ1 0.8917
247 RV1 0.8916
248 TRP 0.8914
249 ENW 0.8911
250 6H2 0.8910
251 B41 0.8909
252 SZ7 0.8909
253 69K 0.8907
254 D1Y 0.8903
255 M2E 0.8900
256 ZE7 0.8898
257 NMM 0.8898
258 GB5 0.8894
259 W1G 0.8891
260 MFY 0.8890
261 T07 0.8888
262 613 0.8888
263 RCV 0.8886
264 0OO 0.8883
265 M5E 0.8882
266 HHV 0.8881
267 RA7 0.8881
268 AHN 0.8875
269 EAT 0.8875
270 3XH 0.8872
271 5LD 0.8870
272 JON 0.8868
273 F91 0.8867
274 AHL 0.8867
275 397 0.8866
276 PRO GLY 0.8865
277 2L1 0.8865
278 DAR 0.8861
279 9W5 0.8861
280 PHQ ALA 0.8859
281 QTV 0.8859
282 LR8 0.8859
283 JAH 0.8857
284 GRQ 0.8856
285 S2C 0.8856
286 0QR 0.8854
287 NFZ 0.8854
288 28A 0.8848
289 GVA 0.8845
290 M6H 0.8843
291 PQT 0.8843
292 0X2 0.8839
293 HPZ 0.8838
294 2OR 0.8835
295 HPK 0.8832
296 FB4 0.8832
297 XYS XYS 0.8830
298 9J6 0.8829
299 SNV 0.8828
300 RGP 0.8827
301 TZP 0.8827
302 DAH 0.8824
303 M3L 0.8822
304 YUG 0.8819
305 RNK 0.8816
306 R9V 0.8815
307 0SY 0.8813
308 DPN 0.8813
309 PML 0.8813
310 VJJ 0.8813
311 TYC 0.8812
312 C1E 0.8812
313 FY8 0.8810
314 Q04 0.8808
315 IPO 0.8808
316 IOP 0.8807
317 38E 0.8806
318 XIF XYP 0.8805
319 3YP 0.8805
320 1HR 0.8803
321 HDI 0.8802
322 CW6 0.8800
323 5VU 0.8796
324 EMU 0.8796
325 PV4 0.8794
326 27K 0.8791
327 GJB 0.8791
328 5WK 0.8790
329 GLY GLY GLY 0.8789
330 2J3 0.8789
331 WDW 0.8787
332 TEG 0.8786
333 3D3 0.8785
334 PPY 0.8785
335 4Z9 0.8784
336 IPJ 0.8781
337 A6Z 0.8779
338 FT6 0.8779
339 C0W 0.8776
340 4CF 0.8776
341 3D8 0.8774
342 LTN 0.8773
343 5R9 0.8770
344 AX6 0.8768
345 XYP XYP 0.8767
346 ALE 0.8766
347 1XS 0.8766
348 PFT 0.8763
349 ZEZ 0.8763
350 5NR 0.8763
351 QMR 0.8763
352 NIY 0.8762
353 SWX 0.8761
354 7O4 0.8761
355 A6H 0.8761
356 MES 0.8760
357 XDL XYP 0.8759
358 363 0.8757
359 DTY 0.8755
360 0NX 0.8754
361 H7S 0.8751
362 FT1 0.8750
363 08D 0.8749
364 795 0.8745
365 AVA 0.8745
366 D25 0.8744
367 GLR 0.8744
368 DXG 0.8744
369 NQ7 0.8743
370 4ZF 0.8743
371 ZZA 0.8741
372 JSX 0.8740
373 3C5 0.8739
374 LVY 0.8739
375 C53 0.8738
376 I58 0.8737
377 DHC 0.8737
378 4AF 0.8736
379 FT3 0.8735
380 TYE 0.8733
381 PFF 0.8727
382 EV2 0.8726
383 ZEA 0.8725
384 6N4 0.8724
385 FT2 0.8724
386 DTR 0.8721
387 8AC 0.8721
388 G30 0.8719
389 MGB 0.8719
390 QTJ 0.8718
391 AZY 0.8718
392 EEK 0.8714
393 D3G 0.8712
394 EXR 0.8711
395 A5P 0.8707
396 D9Z 0.8705
397 4CN 0.8705
398 GG8 0.8704
399 P81 0.8704
400 S1D 0.8701
401 5ER 0.8700
402 WA2 0.8699
403 6L6 0.8696
404 OOG 0.8695
405 3H2 0.8695
406 5DL 0.8693
407 ZIP 0.8693
408 9PL 0.8693
409 KAP 0.8692
410 7N8 0.8691
411 0QV 0.8689
412 XYP XDN 0.8689
413 EDG AHR 0.8689
414 AHR AHR 0.8687
415 GGG 0.8685
416 DUR 0.8679
417 ESE 0.8678
418 ESJ 0.8677
419 58X 0.8675
420 CIU 0.8675
421 PMV 0.8673
422 Y27 0.8672
423 P58 0.8672
424 NRG 0.8671
425 REG 0.8669
426 XYP XIF 0.8667
427 KWB 0.8666
428 L1T 0.8665
429 ISC 0.8665
430 DBS 0.8664
431 96Z 0.8664
432 TB8 0.8663
433 JM2 0.8663
434 5E5 0.8663
435 2JJ 0.8658
436 5TT 0.8657
437 GB4 0.8657
438 CC5 0.8655
439 5O6 0.8654
440 6ZX 0.8653
441 P7V 0.8652
442 PBN 0.8651
443 D26 0.8651
444 BXS 0.8651
445 STV 0.8648
446 YOF 0.8647
447 PTB 0.8643
448 S8G 0.8642
449 JMG 0.8640
450 BL0 0.8640
451 8V8 0.8640
452 XIL 0.8640
453 9VZ 0.8639
454 6HO 0.8639
455 XDN XYP 0.8636
456 RES 0.8631
457 NOT 0.8629
458 JPQ 0.8628
459 2L2 0.8626
460 KDG 0.8624
461 0LO 0.8621
462 X6W 0.8620
463 Q9P 0.8620
464 UAY 0.8615
465 4WF 0.8615
466 L15 0.8613
467 J1K 0.8609
468 MW5 0.8608
469 5WN 0.8608
470 NXB 0.8603
471 CT0 0.8602
472 9BF 0.8601
473 TOM 0.8596
474 WV7 0.8595
475 IYR 0.8594
476 FCD 0.8593
477 LI7 0.8592
478 EMF 0.8591
479 LEL 0.8591
480 SVG 0.8589
481 1Q4 0.8582
482 7KE 0.8582
483 4BF 0.8573
484 1KJ 0.8571
485 CWP 0.8570
486 PPT 0.8565
487 IVL 0.8559
488 THM 0.8554
489 DFL 0.8550
490 XYS XYP 0.8549
491 5TZ 0.8548
492 FMQ 0.8545
493 PHI 0.8543
494 LVD 0.8540
495 PHE ALA 0.8534
496 3GV 0.8530
497 011 0.8529
498 DTB 0.8525
499 AWE 0.8524
500 CXP 0.8520
501 OCA 0.8515
502 RB7 0.8515
503 U4J 0.8512
Ligand no: 2; Ligand: L0B; Similar ligands found: 6
No: Ligand Similarity coefficient
1 JPM 0.8718
2 IWX 0.8712
3 3O0 0.8684
4 1G4 0.8633
5 6EZ 0.8568
6 C70 0.8548
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OUH; Ligand: L0B; 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: 5ouh.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5OUH; Ligand: L0B; 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: 5ouh.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5OUH; Ligand: L0B; 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: 5ouh.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5OUH; Ligand: L0B; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5ouh.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5OUH; Ligand: L0B; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5ouh.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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