Receptor
PDB id Resolution Class Description Source Keywords
3C84 1.94 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A COMPLEX OF ACHBP FROM APLYSIA CALIFOR THE NEONICOTINOID THIACLOPRID APLYSIA CALIFORNICA ACETYLCHOLINE BINDING PROTEIN NEONICOTINOID RECEPTOR CHOLBINDING PROTEIN
Ref.: ATOMIC INTERACTIONS OF NEONICOTINOID AGONISTS WITH MOLECULAR RECOGNITION OF THE DISTINCTIVE ELECTRONEG PHARMACOPHORE. PROC.NATL.ACAD.SCI.USA V. 105 7606 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:404;
B:407;
C:402;
C:406;
C:408;
D:401;
D:405;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
MG C:410;
E:409;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
TH4 A:301;
B:302;
C:303;
D:304;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 14 nM
252.723 C10 H9 Cl N4 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BYS 2.05 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ACHBP FROM APLYSIA CALIFORNICA IN COMPL LOBELINE APLYSIA CALIFORNICA ACETYLCHOLINE BINDING PROTEIN NICOTINIC ACETYLCHOLINE CONFORMATIONAL FLEXIBILITY LOBELINE RECEPTOR
Ref.: STRUCTURES OF APLYSIA ACHBP COMPLEXES WITH NICOTINI AGONISTS AND ANTAGONISTS REVEAL DISTINCTIVE BINDING INTERFACES AND CONFORMATIONS. EMBO J. V. 24 3635 2005
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1[C@H]2C....
2 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
3 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
4 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
5 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
6 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
7 4XHE - 40P C41 H61 N O9 C[C@H]1C[C....
8 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
9 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
10 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
11 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
12 5AIN - QMR C13 H13 N3 c1cnc2cc3c....
13 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
14 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
15 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
16 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
17 4XK9 - 41J C42 H63 N O7 C[C@H]1C[C....
18 2YME Kd = 343 uM CWB C18 H24 N4 O Cn1c2ccccc....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1[C@H]2C....
2 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
3 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
4 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
5 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
6 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
7 4XHE - 40P C41 H61 N O9 C[C@H]1C[C....
8 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
9 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
10 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
11 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
12 5AIN - QMR C13 H13 N3 c1cnc2cc3c....
13 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
14 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
15 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
16 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
17 4XK9 - 41J C42 H63 N O7 C[C@H]1C[C....
18 2YME Kd = 343 uM CWB C18 H24 N4 O Cn1c2ccccc....
19 5LXB - 7A9 C19 H24 N2 O c1cc2c3c(c....
20 4ZJS - 4P0 C10 H15 N O CC(=O)C1=C....
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: TH4; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TH4 1 1
2 IM4 0.422535 0.617647
3 N2Y 0.4 0.732143
Similar Ligands (3D)
Ligand no: 1; Ligand: TH4; Similar ligands found: 242
No: Ligand Similarity coefficient
1 N1Y 0.9583
2 0OO 0.9396
3 AYS 0.9369
4 HO6 0.9358
5 RDM 0.9330
6 QTS 0.9282
7 WL3 0.9271
8 8OB 0.9266
9 536 0.9262
10 IPO 0.9233
11 AUY 0.9205
12 3B4 0.9200
13 J47 0.9200
14 0OP 0.9188
15 RK4 0.9178
16 50Q 0.9178
17 FNA 0.9176
18 QC1 0.9163
19 7VY 0.9161
20 3D8 0.9155
21 IC9 0.9154
22 9X3 0.9151
23 GNW 0.9150
24 NKI 0.9149
25 2LX 0.9139
26 S7V 0.9135
27 FUZ 0.9125
28 ID8 0.9112
29 F0C 0.9111
30 A7K 0.9109
31 AX4 0.9099
32 CMU 0.9096
33 531 0.9093
34 CTN 0.9091
35 AX8 0.9082
36 8OE 0.9081
37 3NF 0.9079
38 9PL 0.9071
39 S0I 0.9064
40 DCZ 0.9062
41 URI 0.9050
42 5E4 0.9049
43 ACE PHE 0.9047
44 GLY PHE 0.9037
45 CH8 0.9030
46 TLF 0.9025
47 AJD 0.9023
48 IWH 0.9020
49 DUR 0.9020
50 7ZL 0.9019
51 TCL 0.9017
52 AKD 0.9015
53 HHV 0.9015
54 3AK 0.9013
55 12R 0.9010
56 1ZC 0.9006
57 EBP 0.8996
58 2B4 0.8995
59 JD7 0.8994
60 SLY 0.8975
61 LDC 0.8975
62 VJJ 0.8975
63 LHY 0.8973
64 GLY TYR 0.8969
65 HVE 0.8963
66 PIR 0.8962
67 2TU 0.8955
68 THU 0.8952
69 FPL 0.8951
70 PW1 0.8948
71 M01 0.8946
72 28A 0.8946
73 PF1 0.8939
74 A4V 0.8936
75 LR2 0.8931
76 ON1 0.8927
77 INF 0.8924
78 NOS 0.8920
79 EPL 0.8918
80 CJZ 0.8917
81 7NU 0.8915
82 54F 0.8907
83 H35 0.8905
84 2GD 0.8904
85 ALA PHE 0.8900
86 A6H 0.8894
87 C6Z 0.8894
88 W29 0.8890
89 DIF 0.8888
90 9W5 0.8886
91 MZR 0.8885
92 ADN 0.8885
93 1BY 0.8878
94 6NZ 0.8877
95 AZZ 0.8876
96 QTV 0.8874
97 2LT 0.8873
98 GTC 0.8873
99 DCN 0.8872
100 TYR 0.8869
101 MJ5 0.8864
102 5UD 0.8863
103 ING 0.8861
104 M83 0.8859
105 M02 0.8857
106 6J9 0.8854
107 C4E 0.8849
108 RE4 0.8848
109 6J3 0.8843
110 HHB 0.8839
111 JGM 0.8838
112 AZY 0.8835
113 A04 0.8830
114 ZKW 0.8830
115 OA1 0.8826
116 TOM 0.8824
117 JI2 0.8824
118 GAT 0.8823
119 F63 0.8822
120 6J5 0.8822
121 56N 0.8819
122 LLG 0.8818
123 3WK 0.8817
124 DTY 0.8815
125 ERZ 0.8815
126 FB4 0.8810
127 9E3 0.8808
128 TIZ 0.8808
129 FMC 0.8803
130 1U7 0.8803
131 LJ4 0.8800
132 BZS 0.8798
133 ZEB 0.8796
134 2GA 0.8791
135 P1Y 0.8791
136 LLT 0.8786
137 TCC 0.8779
138 RUG 0.8776
139 DNB 0.8775
140 3TC 0.8770
141 NIY 0.8770
142 16Z 0.8770
143 TBN 0.8766
144 7Q1 0.8765
145 PFF 0.8760
146 CXA 0.8757
147 FMB 0.8755
148 AOJ 0.8755
149 OX2 0.8752
150 EXG 0.8748
151 FT1 0.8744
152 QD0 0.8744
153 IMH 0.8744
154 BC3 0.8743
155 43F 0.8743
156 FC3 0.8741
157 108 0.8740
158 UM3 0.8740
159 TZM 0.8736
160 7QS 0.8733
161 HX8 0.8731
162 B21 0.8730
163 RQD 0.8729
164 FT2 0.8729
165 4EU 0.8728
166 UKW 0.8727
167 2E7 0.8725
168 4BF 0.8724
169 AXZ 0.8724
170 IYR 0.8718
171 T34 0.8716
172 4GP 0.8712
173 OJM 0.8712
174 4Y2 0.8708
175 EVO 0.8707
176 7UZ 0.8705
177 OSB 0.8705
178 C0H 0.8701
179 TPR 0.8701
180 MDR 0.8697
181 RCV 0.8697
182 HNM 0.8688
183 WCU 0.8687
184 2UB 0.8686
185 ARJ 0.8683
186 NOC 0.8683
187 PRO LEU 0.8681
188 27M 0.8680
189 47V 0.8680
190 5BX 0.8679
191 14W 0.8678
192 MTA 0.8675
193 3IP 0.8672
194 H7S 0.8670
195 FUB FUB 0.8667
196 EMU 0.8666
197 DAH 0.8660
198 Q2R 0.8659
199 JF5 0.8657
200 NHT 0.8655
201 HNK 0.8654
202 PNA 0.8653
203 69K 0.8650
204 9F5 0.8647
205 0QW 0.8647
206 3L1 0.8643
207 MMS 0.8637
208 848 0.8634
209 QUB 0.8633
210 CJB 0.8632
211 ZZI 0.8631
212 1DA 0.8627
213 SB7 0.8623
214 DKX 0.8620
215 BWG 0.8619
216 CLU 0.8617
217 JA3 0.8613
218 MQ1 0.8611
219 PNG 0.8610
220 6MW 0.8608
221 DBS 0.8605
222 8DM 0.8598
223 Q9P 0.8597
224 JF8 0.8597
225 2E6 0.8597
226 TPM 0.8590
227 HPR 0.8584
228 PRH 0.8584
229 LTT 0.8579
230 D1Y 0.8578
231 UKV 0.8567
232 1TD 0.8566
233 YOF 0.8565
234 DKZ 0.8556
235 AZC 0.8553
236 9JT 0.8542
237 3W1 0.8541
238 4K2 0.8531
239 S7D 0.8521
240 A7M 0.8519
241 4WF 0.8519
242 MTM 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2bys.bio2) has 122 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
5 4AFH L0B 33.0396
Pocket No.: 2; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 2bys.bio2) has 122 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
Pocket No.: 3; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 2bys.bio2) has 123 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
Pocket No.: 4; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 2bys.bio2) has 125 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
Pocket No.: 5; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 2bys.bio2) has 125 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
Pocket No.: 6; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 5
This union binding pocket(no: 6) in the query (biounit: 2bys.bio1) has 144 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
5 4AFH L0B 33.0396
Pocket No.: 7; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 2bys.bio1) has 140 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
Pocket No.: 8; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 5
This union binding pocket(no: 8) in the query (biounit: 2bys.bio1) has 147 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
5 4AFH L0B 33.0396
Pocket No.: 9; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 2
This union binding pocket(no: 9) in the query (biounit: 2bys.bio1) has 150 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
Pocket No.: 10; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 5
This union binding pocket(no: 10) in the query (biounit: 2bys.bio1) has 145 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
5 4AFH L0B 33.0396
APoc FAQ
Feedback