Receptor
PDB id Resolution Class Description Source Keywords
1UV6 2.5 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN COMPLEX WITH CARBAMYLCHOLINE LYMNAEA STAGNALIS GLYCOPROTEIN IMMUNOGLOBULIN DOMAIN PENTAMER IGG FOLD
Ref.: NICOTINE AND CARBAMYLCHOLINE BINDING TO NICOTINIC ACETYLCHOLINE RECEPTORS AS STUDIED IN ACHBP CRYSTAL STRUCTURES NEURON V. 41 907 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CCE C:1206;
D:1206;
J:1206;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 7575 nM
147.195 C6 H15 N2 O2 C[N+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QAC 2.1 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN WITH 4-(4-METHYLPIPERIDIN-1-YL)-6-(4-(TRIFLUOROMETHYL)PHENYP YRIMIDIN-2-AMINE LYMNAEA STAGNALIS ACETYLCHOLINE-BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR COOPERATIVE INTERACTIONS OF SU 2-AMINOPYRIMIDINES WITH THE ACETYLCHOLINE BINDING P PROC.NATL.ACAD.SCI.USA V. 111 10749 2014
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 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....
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: CCE; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CCE 1 1
2 ACH 0.571429 0.744186
3 SCK 0.533333 0.6875
4 SCU 0.421053 0.680851
Similar Ligands (3D)
Ligand no: 1; Ligand: CCE; Similar ligands found: 293
No: Ligand Similarity coefficient
1 NM3 0.9841
2 3S5 0.9816
3 CCD 0.9804
4 CHH 0.9803
5 NM2 0.9744
6 GPJ 0.9727
7 GPF 0.9714
8 4LR 0.9682
9 AT3 0.9668
10 IP8 0.9659
11 HG3 0.9653
12 HPV 0.9652
13 RTK 0.9645
14 GUA 0.9626
15 PGA 0.9619
16 152 0.9614
17 G3H 0.9602
18 3PG 0.9583
19 13P 0.9580
20 9GB 0.9573
21 PGH 0.9539
22 G3P 0.9535
23 GP9 0.9511
24 MZT 0.9487
25 DHM 0.9477
26 RUJ 0.9452
27 OSE 0.9443
28 0VT 0.9428
29 PC 0.9421
30 SEP 0.9407
31 PEP 0.9407
32 OEG 0.9390
33 X1S 0.9371
34 URO 0.9369
35 LTL 0.9345
36 SIN 0.9338
37 GLU 0.9332
38 HBU 0.9323
39 1SA 0.9321
40 URP 0.9313
41 AKG 0.9312
42 9ON 0.9312
43 ASP 0.9299
44 MSL 0.9299
45 GVM 0.9297
46 LMR 0.9297
47 9X6 0.9293
48 NSB 0.9293
49 2HG 0.9276
50 FOM 0.9273
51 GLN 0.9268
52 OGA 0.9268
53 129 0.9267
54 1GP 0.9257
55 QFJ 0.9254
56 S2G 0.9244
57 CCU 0.9235
58 7BC 0.9228
59 1X4 0.9227
60 ONL 0.9224
61 OAA 0.9203
62 AG2 0.9198
63 B85 0.9197
64 DGN 0.9194
65 DGL 0.9188
66 SYC 0.9185
67 DHI 0.9182
68 3HG 0.9170
69 MLT 0.9166
70 QMP 0.9165
71 11C 0.9164
72 650 0.9164
73 GGL 0.9163
74 2IT 0.9163
75 ZGL 0.9162
76 3PP 0.9157
77 LEU 0.9157
78 KVV 0.9153
79 CYX 0.9149
80 SHV 0.9148
81 4MV 0.9148
82 E4P 0.9146
83 VKC 0.9146
84 PSE 0.9141
85 GZ3 0.9135
86 UN1 0.9128
87 DAL DAL 0.9124
88 ACA 0.9111
89 KMH 0.9105
90 SPV 0.9104
91 LUQ 0.9104
92 3YP 0.9104
93 DLT 0.9101
94 7OD 0.9087
95 SME 0.9084
96 3LR 0.9084
97 HSO 0.9079
98 DQY 0.9074
99 3OL 0.9062
100 DAV 0.9061
101 HIS 0.9059
102 HGA 0.9056
103 MUC 0.9054
104 FUM 0.9054
105 HPS 0.9052
106 3SL 0.9049
107 0L1 0.9047
108 NLP 0.9046
109 PPR 0.9045
110 GLY GLY 0.9042
111 M45 0.9041
112 2BX 0.9039
113 N6C 0.9037
114 KVP 0.9025
115 TIH 0.9019
116 HMS 0.9016
117 BHU 0.9016
118 PG3 0.9011
119 98J 0.9006
120 ORN 0.9003
121 R67 0.9001
122 PMF 0.8998
123 H95 0.8997
124 7C3 0.8995
125 49F 0.8995
126 NF3 0.8994
127 DYT 0.8993
128 OPE 0.8990
129 SHF 0.8987
130 IXW 0.8987
131 OKG 0.8986
132 HX2 0.8986
133 COI 0.8985
134 PAC 0.8984
135 TSU 0.8983
136 SAN 0.8981
137 DIR 0.8980
138 HTX 0.8980
139 DZA 0.8978
140 HHI 0.8976
141 6NA 0.8975
142 FK8 0.8973
143 SHO 0.8971
144 PAH 0.8960
145 4J8 0.8953
146 0V5 0.8952
147 ASN 0.8948
148 PO6 0.8943
149 O45 0.8942
150 FBS 0.8941
151 PEQ 0.8939
152 9J3 0.8932
153 PG0 0.8930
154 K34 0.8926
155 FCR 0.8926
156 ALA ALA 0.8921
157 2FT 0.8918
158 CXP 0.8913
159 449 0.8913
160 AL0 0.8908
161 5XB 0.8906
162 5XA 0.8903
163 PHU 0.8899
164 DLY 0.8898
165 MHO 0.8896
166 Q9Z 0.8890
167 TCA 0.8889
168 SD4 0.8888
169 S8V 0.8885
170 EOU 0.8881
171 IVL 0.8880
172 AHN 0.8874
173 J9N 0.8874
174 MAH 0.8873
175 LYS 0.8873
176 MEQ 0.8873
177 HPN 0.8872
178 LYN 0.8870
179 SPA 0.8870
180 PSJ 0.8868
181 DE5 0.8866
182 16D 0.8865
183 LNO 0.8865
184 OK7 0.8861
185 HCI 0.8860
186 NLE 0.8853
187 8GL 0.8851
188 R9M 0.8851
189 AMS 0.8848
190 AAS 0.8848
191 PPY 0.8844
192 PHE 0.8841
193 ENV 0.8840
194 XIZ 0.8840
195 PIM 0.8835
196 M4T 0.8830
197 HF2 0.8825
198 RNS 0.8824
199 GJZ 0.8823
200 HFA 0.8818
201 GWM 0.8818
202 BHH 0.8813
203 GCO 0.8804
204 3OM 0.8804
205 MPH 0.8803
206 S7A 0.8801
207 Q06 0.8801
208 URS 0.8792
209 M3H 0.8778
210 PIY 0.8777
211 LFC 0.8774
212 OOG 0.8772
213 DPN 0.8771
214 1DV 0.8771
215 BNL 0.8770
216 SSB 0.8766
217 HL5 0.8766
218 A20 0.8766
219 RAT 0.8760
220 2CO 0.8759
221 TYL 0.8757
222 RP3 0.8756
223 1L5 0.8754
224 9SE 0.8753
225 K7M 0.8751
226 R2P 0.8748
227 TIU 0.8747
228 HSM 0.8747
229 OCT 0.8745
230 X0V 0.8743
231 SHI 0.8738
232 4WL 0.8735
233 N4B 0.8733
234 I4B 0.8731
235 BNF 0.8729
236 F98 0.8728
237 HIC 0.8727
238 4LV 0.8725
239 HX4 0.8719
240 B40 0.8719
241 MSR 0.8718
242 RNT 0.8717
243 M6H 0.8717
244 3QM 0.8716
245 M4S 0.8710
246 F4E 0.8706
247 PRA 0.8695
248 K6V 0.8694
249 4LW 0.8690
250 MET 0.8686
251 A3M 0.8681
252 NFA 0.8677
253 DEZ 0.8676
254 SYM 0.8675
255 1SH 0.8671
256 AOT 0.8668
257 S2P 0.8665
258 258 0.8665
259 1BN 0.8662
260 DXP 0.8660
261 CPZ 0.8660
262 NCT 0.8660
263 4SX 0.8657
264 ARG 0.8653
265 KMT 0.8652
266 AEG 0.8650
267 N9J 0.8648
268 2D8 0.8647
269 DII 0.8647
270 36E 0.8646
271 4FH 0.8644
272 K6H 0.8643
273 MTL 0.8642
274 DAR 0.8622
275 EKZ 0.8621
276 PBA 0.8619
277 4JC 0.8612
278 SOR 0.8610
279 DER 0.8609
280 GLO 0.8605
281 TZF 0.8602
282 X1R 0.8596
283 LX1 0.8586
284 TPO 0.8579
285 7VP 0.8577
286 1KA 0.8576
287 MD0 0.8574
288 L14 0.8568
289 SDD 0.8567
290 3PO 0.8560
291 MPV 0.8560
292 MED 0.8538
293 HE2 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QAC; Ligand: KK3; 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: 4qac.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QAC; Ligand: KK3; 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: 4qac.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QAC; Ligand: KK3; 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: 4qac.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4QAC; Ligand: KK3; 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: 4qac.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4QAC; Ligand: KK3; 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: 4qac.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4qac.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4qac.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4qac.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4qac.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4qac.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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