Receptor
PDB id Resolution Class Description Source Keywords
3c79 2.48 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF APLYSIA CALIFORNICA ACHBP IN COMPLEX WI NEONICOTINOID IMIDACLOPRID APLYSIA CALIFORNICA PROTEIN-NEONICOTINOID COMPLEX RECEPTOR CHOLINE-BINDING PRO
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
IM4 A:301;
B:302;
C:303;
D:304;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 63 nM
255.661 C9 H10 Cl N5 O2 c1cc(...
IPA A:404;
C:401;
D:402;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
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: IM4; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IM4 1 1
2 N1Y 0.537313 0.826087
3 N2Y 0.508197 0.738462
4 TH4 0.422535 0.617647
Similar Ligands (3D)
Ligand no: 1; Ligand: IM4; Similar ligands found: 194
No: Ligand Similarity coefficient
1 QTS 0.9568
2 QTV 0.9514
3 VJJ 0.9487
4 F0C 0.9443
5 3AK 0.9404
6 AX8 0.9398
7 7VY 0.9367
8 IWH 0.9357
9 531 0.9335
10 RK4 0.9319
11 S0I 0.9313
12 536 0.9302
13 FNA 0.9272
14 EXG 0.9265
15 0OO 0.9235
16 QC1 0.9222
17 AEY 0.9220
18 HHV 0.9174
19 12R 0.9164
20 6XC 0.9162
21 3WK 0.9152
22 HVE 0.9125
23 BC3 0.9119
24 9E3 0.9115
25 C6Z 0.9114
26 CTN 0.9105
27 C4F 0.9104
28 ON1 0.9100
29 HO6 0.9095
30 PW1 0.9094
31 0QV 0.9091
32 3B4 0.9090
33 DCN 0.9081
34 B5A 0.9079
35 AX4 0.9064
36 1U7 0.9059
37 FVY 0.9059
38 URI 0.9052
39 A4V 0.9047
40 QUB 0.9031
41 9F5 0.9029
42 JD7 0.9024
43 H35 0.9019
44 ZKW 0.9011
45 0QX 0.9010
46 2LX 0.9004
47 GNW 0.9000
48 FUZ 0.8998
49 MH5 0.8980
50 TQ4 0.8973
51 M01 0.8972
52 ZEA 0.8968
53 LLG 0.8962
54 3IL 0.8959
55 PIR 0.8955
56 CMU 0.8952
57 B4L 0.8950
58 4VT 0.8947
59 1Q4 0.8946
60 MQ1 0.8944
61 4WF 0.8943
62 TRP 0.8942
63 3WO 0.8941
64 3WN 0.8941
65 TCL 0.8931
66 0OP 0.8923
67 7WD 0.8921
68 M77 0.8921
69 A6H 0.8915
70 9X3 0.8911
71 NIY 0.8907
72 50Q 0.8893
73 1TD 0.8891
74 ADN 0.8891
75 P1Y 0.8888
76 4P8 0.8876
77 TAL 0.8873
78 FPL 0.8867
79 MJ5 0.8862
80 I0D 0.8858
81 IQP 0.8857
82 96Z 0.8856
83 F63 0.8854
84 TQ3 0.8852
85 9W5 0.8851
86 AKD 0.8843
87 VJP 0.8842
88 5MD 0.8842
89 ONZ 0.8840
90 A7K 0.8834
91 TCC 0.8828
92 HLP 0.8826
93 ISC 0.8825
94 DCZ 0.8824
95 JAA 0.8823
96 NOS 0.8819
97 JCQ 0.8816
98 R75 0.8813
99 NWD 0.8801
100 2N0 0.8792
101 INF 0.8791
102 A7M 0.8791
103 BB4 0.8787
104 IMH 0.8780
105 ZYV 0.8780
106 ELH 0.8777
107 LJ4 0.8776
108 TBN 0.8774
109 ALA PHE 0.8774
110 NAL 0.8770
111 C0Y 0.8768
112 FMB 0.8767
113 4EU 0.8766
114 CW6 0.8764
115 108 0.8756
116 DUR 0.8754
117 UKW 0.8753
118 TOM 0.8751
119 Q5M 0.8745
120 2J6 0.8744
121 3EB 0.8741
122 1OQ 0.8736
123 DNB 0.8736
124 S7V 0.8736
125 3IP 0.8735
126 FIP 0.8733
127 SE5 0.8732
128 54F 0.8732
129 VIB 0.8728
130 NXB 0.8719
131 RE4 0.8717
132 2TU 0.8717
133 OX2 0.8714
134 MDR 0.8714
135 5JT 0.8713
136 5OU 0.8709
137 EBP 0.8706
138 YTZ 0.8703
139 CWP 0.8698
140 Q2R 0.8693
141 94M 0.8693
142 3IB 0.8688
143 LVB 0.8682
144 TZM 0.8679
145 2E5 0.8678
146 LVP 0.8677
147 ASE 0.8675
148 ALN 0.8667
149 HA6 0.8660
150 Y3J 0.8657
151 IAG 0.8657
152 RPN 0.8654
153 QKD 0.8654
154 2E7 0.8651
155 2E6 0.8650
156 2H4 0.8649
157 ET0 0.8645
158 TOP 0.8644
159 IOP 0.8643
160 5FD 0.8637
161 5F1 0.8636
162 2E4 0.8636
163 2OH 0.8636
164 7Z9 0.8633
165 ISJ 0.8631
166 5WN 0.8621
167 5AV 0.8618
168 0QA 0.8617
169 5UD 0.8615
170 4E5 0.8611
171 QJA 0.8610
172 XYA 0.8609
173 MTH 0.8608
174 SRE 0.8608
175 FMC 0.8607
176 43P 0.8606
177 29Q 0.8604
178 DYZ 0.8600
179 H48 0.8599
180 4JW 0.8598
181 MTA 0.8597
182 9F8 0.8592
183 Q9P 0.8592
184 4Y2 0.8589
185 NWL 0.8589
186 MTM 0.8589
187 RVE 0.8579
188 4A1 0.8576
189 SLY 0.8571
190 QD0 0.8569
191 QJ1 0.8559
192 BZQ 0.8555
193 6HO 0.8520
194 3NF 0.8517
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
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