Receptor
PDB id Resolution Class Description Source Keywords
5AFJ 2.2 Å NON-ENZYME: SIGNAL_HORMONE ALPHA7-ACHBP IN COMPLEX WITH LOBELINE AND FRAGMENT 1 HOMO SAPIENS, LYMNAEA STAGNALIS TRANSPORT PROTEIN PENTAMERIC LIGAND-GATED ION CHANNELS CYSRECEPTOR NICOTINIC ACETYLCHOLINE RECEPTOR ALLOSTERIC MODU
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...
GOL E:1208;
C:1208;
D:1208;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
42R A:1206;
D:1205;
B:1206;
E:1206;
E:1205;
B:1205;
C:1206;
D:1206;
A:1205;
C:1205;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
ic50 = 42 uM
296.16 C13 H14 Br N O2 C[C@@...
L0B E:1207;
D:1207;
A:1207;
C:1207;
B:1207;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
337.455 C22 H27 N O2 CN1[C...
MAN D:304;
Invalid;
none;
submit data
180.156 C6 H12 O6 C([C@...
BMA D:303;
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 (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1[C@H]2C....
2 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
3 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
4 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
5 4XHE - 40P C41 H61 N O9 C[C@H]1C[C....
6 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
7 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
8 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
9 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
10 5AIN - QMR C13 H13 N3 c1cnc2cc3c....
11 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
12 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
13 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
14 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
15 4XK9 - 41J C42 H63 N O7 C[C@H]1C[C....
16 2YME Kd = 343 uM CWB C18 H24 N4 O Cn1c2ccccc....
17 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
18 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
19 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
20 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
21 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
22 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
23 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
24 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
25 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
26 5LXB - 7A9 C19 H24 N2 O c1cc2c3c(c....
27 4ZJS - 4P0 C10 H15 N O CC(=O)C1=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 42R; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 42R 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: 42R; Similar ligands found: 317
No: Ligand Similarity coefficient
1 MIL 0.9290
2 H75 0.9290
3 S0G 0.9282
4 2JX 0.9263
5 ESE 0.9259
6 2P3 0.9230
7 X48 0.9197
8 CC5 0.9188
9 JFS 0.9185
10 89J 0.9166
11 CP6 0.9160
12 KF5 0.9157
13 1KN 0.9132
14 LVY 0.9127
15 1CY 0.9120
16 C2M 0.9116
17 YX1 0.9112
18 STZ 0.9112
19 54E 0.9107
20 J27 0.9090
21 ADN 0.9076
22 363 0.9072
23 DXK 0.9069
24 16Z 0.9069
25 K80 0.9065
26 5B2 0.9062
27 TRP 0.9061
28 LL1 0.9059
29 3CA 0.9055
30 A7K 0.9052
31 EV2 0.9050
32 H7S 0.9047
33 1FL 0.9047
34 EF2 0.9041
35 6GP 0.9037
36 6H2 0.9036
37 DFL 0.9031
38 FWD 0.9031
39 0OK 0.9017
40 7L4 0.9011
41 CWD 0.8979
42 6WR 0.8977
43 CJB 0.8974
44 4Z9 0.8968
45 AMR 0.8968
46 GFE 0.8968
47 EI1 0.8964
48 MEX 0.8963
49 Y70 0.8962
50 G14 0.8961
51 7G0 0.8959
52 9FH 0.8959
53 KWB 0.8958
54 W8L 0.8956
55 A4Q 0.8955
56 4MP 0.8949
57 BWD 0.8945
58 5AD 0.8944
59 L1T 0.8940
60 DKX 0.8937
61 DAH 0.8935
62 QME 0.8934
63 RUG 0.8934
64 H4B 0.8933
65 3IL 0.8932
66 6HX 0.8931
67 A4N 0.8929
68 OX2 0.8928
69 4GP 0.8924
70 5S9 0.8922
71 6EL 0.8921
72 M2E 0.8918
73 AWE 0.8918
74 DKZ 0.8915
75 GF7 0.8913
76 BPY 0.8913
77 1Q4 0.8911
78 FMQ 0.8906
79 MMS 0.8905
80 50C 0.8904
81 6DQ 0.8900
82 LZ5 0.8897
83 ZZA 0.8896
84 BVS 0.8895
85 FPL 0.8894
86 BP7 0.8892
87 EAT 0.8891
88 0OY 0.8891
89 92O 0.8889
90 AU8 0.8887
91 A4T 0.8887
92 26C 0.8883
93 7EH 0.8883
94 1HP 0.8882
95 XIF XYP 0.8877
96 XYP XIF 0.8877
97 FHI 0.8877
98 CP7 0.8876
99 H2B 0.8875
100 7ZL 0.8873
101 IQW 0.8872
102 8UY 0.8871
103 CR1 0.8868
104 0DF 0.8867
105 9FG 0.8865
106 FCW 0.8865
107 IWD 0.8864
108 3RP 0.8863
109 JSX 0.8861
110 8MP 0.8860
111 977 0.8857
112 B2Y 0.8856
113 1SF 0.8855
114 AVA 0.8855
115 4NR 0.8854
116 3VW 0.8853
117 22L 0.8850
118 D64 0.8844
119 FYR 0.8838
120 ARJ 0.8838
121 CUQ 0.8834
122 4AB 0.8834
123 0OL 0.8833
124 VBC 0.8832
125 CUH 0.8832
126 XYP XYP 0.8827
127 CH9 0.8826
128 BHS 0.8824
129 NAL 0.8822
130 GPU 0.8821
131 JO5 0.8817
132 458 0.8817
133 MZR 0.8817
134 XIL 0.8814
135 XDL XYP 0.8813
136 3WJ 0.8813
137 XDK 0.8813
138 MJ5 0.8812
139 JA3 0.8811
140 EQW 0.8810
141 XDN XYP 0.8809
142 XYP XDN 0.8809
143 SV4 0.8809
144 9GP 0.8808
145 5CK 0.8804
146 9H2 0.8804
147 AVO 0.8803
148 96Z 0.8802
149 RVE 0.8802
150 6WU 0.8801
151 0K7 0.8801
152 HBI 0.8798
153 A9K 0.8797
154 GPK 0.8796
155 3WK 0.8796
156 Z15 0.8795
157 FT6 0.8793
158 KMP 0.8793
159 IMK 0.8791
160 RSV 0.8789
161 2B4 0.8788
162 AGI 0.8788
163 TGW 0.8786
164 CTN 0.8785
165 AZC 0.8784
166 S1D 0.8783
167 7EL 0.8778
168 2LT 0.8772
169 DFV 0.8772
170 NTF 0.8770
171 5CQ 0.8770
172 B4O 0.8767
173 NOC 0.8766
174 5ZM 0.8764
175 A4B 0.8764
176 3D1 0.8763
177 S0D 0.8762
178 DK4 0.8762
179 DHC 0.8761
180 Z57 0.8760
181 TYR 0.8760
182 JRB 0.8759
183 PZ8 0.8758
184 CH8 0.8755
185 CBE 0.8751
186 GPQ 0.8750
187 5I5 0.8749
188 NVS 0.8748
189 6ZX 0.8747
190 ERZ 0.8747
191 KP2 0.8747
192 Y0V 0.8739
193 F4U 0.8737
194 6J5 0.8735
195 11X 0.8735
196 LR2 0.8734
197 P2L 0.8732
198 4FC 0.8730
199 BIO 0.8729
200 69K 0.8728
201 0ON 0.8728
202 WVV 0.8726
203 DC5 0.8726
204 NYJ 0.8723
205 LWS 0.8721
206 GEN 0.8720
207 IMH 0.8720
208 OQC 0.8720
209 5F1 0.8720
210 TH1 0.8719
211 RKN 0.8719
212 BZQ 0.8718
213 4EU 0.8715
214 XI7 0.8713
215 N1E 0.8711
216 6J9 0.8710
217 DL6 0.8705
218 NIY 0.8704
219 6NZ 0.8700
220 U4J 0.8694
221 VIB 0.8694
222 L13 0.8692
223 AC2 0.8691
224 5CD 0.8689
225 3JC 0.8682
226 LJ3 0.8682
227 CUT 0.8681
228 XYS XYP 0.8681
229 9JT 0.8679
230 NE2 0.8679
231 NAR 0.8679
232 PW1 0.8679
233 BP3 0.8678
234 49P 0.8677
235 613 0.8676
236 57D 0.8674
237 1Q1 0.8673
238 AJ4 0.8671
239 AUV 0.8671
240 4WF 0.8670
241 URI 0.8668
242 PQS 0.8667
243 92G 0.8666
244 X6P 0.8665
245 5FD 0.8663
246 TI7 0.8662
247 TCL 0.8661
248 OA4 0.8660
249 XYP XYS 0.8659
250 3L1 0.8658
251 GC2 0.8654
252 72E 0.8651
253 SOV 0.8648
254 A6H 0.8647
255 HO6 0.8646
256 5N5 0.8643
257 Q4G 0.8641
258 SLY 0.8641
259 SOJ 0.8640
260 NAG 0.8640
261 4BF 0.8638
262 E9P 0.8637
263 HNH 0.8637
264 MPK 0.8635
265 56N 0.8634
266 Q06 0.8634
267 M5E 0.8634
268 THM 0.8632
269 PRH 0.8629
270 VJJ 0.8624
271 OA1 0.8623
272 DCN 0.8623
273 FER 0.8623
274 Q04 0.8622
275 LP8 0.8621
276 AD3 0.8619
277 GF4 0.8619
278 DBE 0.8616
279 MTA 0.8614
280 DNB 0.8611
281 NOS 0.8610
282 3AD 0.8610
283 X29 0.8608
284 8OB 0.8606
285 A4D 0.8605
286 RFZ 0.8591
287 AYS 0.8591
288 459 0.8589
289 PIR 0.8589
290 4CF 0.8587
291 PFF 0.8585
292 T2D 0.8583
293 BG8 0.8581
294 4K2 0.8580
295 HX8 0.8580
296 IOP 0.8577
297 TVZ 0.8570
298 5TU 0.8568
299 GJB 0.8567
300 RIS 0.8564
301 Z70 0.8562
302 A8Q 0.8559
303 NDG 0.8556
304 IOS 0.8555
305 AUT 0.8553
306 6HP 0.8549
307 SQ7 0.8549
308 XYS XYS 0.8547
309 3AK 0.8546
310 A6P 0.8545
311 CLU 0.8541
312 G6P 0.8535
313 JOB 0.8530
314 SJR 0.8527
315 A18 0.8525
316 DCF 0.8516
317 7M5 0.8513
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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