Receptor
PDB id Resolution Class Description Source Keywords
4afg 2 Å NON-ENZYME: BINDING CAPITELLA TELETA ACHBP IN COMPLEX WITH VARENICLINE CAPITELLA TELETA ACETYLCHOLINE-BINDING PROTEIN NICOTINIC RECEPTOR ION CHANN
Ref.: MOLECULAR ACTIONS OF SMOKING CESSATION DRUGS AT ALP NICOTINIC RECEPTORS DEFINED IN CRYSTAL STRUCTURES O HOMOLOGOUS BINDING PROTEIN. PROC.NATL.ACAD.SCI.USA V. 109 9173 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG F:1;
J:1;
 Invalid;
Invalid;
 none;
none;
 submit data
408.404 n/a O=C(N...
NAG NAG BMA H:1;
 Invalid;
 none;
 submit data
570.545 n/a O=C(N...
NAG NAG BMA BMA I:1;
 Invalid;
 none;
 submit data
584.572 n/a O=C(N...
NAG NAG BMA MAN G:1;
 Invalid;
 none;
 submit data
732.686 n/a O=C(N...
QMR A:1214;
B:1214;
C:1214;
D:1214;
E:1214;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 Ki = 5 nM
211.262 C13 H13 N3 c1cnc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AFH 1.88 Å NON-ENZYME: BINDING CAPITELLA TELETA ACHBP IN COMPLEX WITH LOBELINE CAPITELLA TELETA ACETYLCHOLINE-BINDING PROTEIN NICOTINIC RECEPTOR ION CHANN
Ref.: MOLECULAR ACTIONS OF SMOKING CESSATION DRUGS AT ALP NICOTINIC RECEPTORS DEFINED IN CRYSTAL STRUCTURES O HOMOLOGOUS BINDING PROTEIN. PROC.NATL.ACAD.SCI.USA V. 109 9173 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4AFG Ki = 5 nM QMR C13 H13 N3 c1cnc2cc3c....
2 4AFH Ki = 0.29 nM L0B C22 H27 N O2 CN1[C@@H](....
3 4B5D Ki = 12.8 nM SW4 C14 H20 N2 O2 c1c(cncc1O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4AFG Ki = 5 nM QMR C13 H13 N3 c1cnc2cc3c....
2 4AFH Ki = 0.29 nM L0B C22 H27 N O2 CN1[C@@H](....
3 4B5D Ki = 12.8 nM SW4 C14 H20 N2 O2 c1c(cncc1O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 4AFG Ki = 5 nM QMR C13 H13 N3 c1cnc2cc3c....
2 4AFH Ki = 0.29 nM L0B C22 H27 N O2 CN1[C@@H](....
3 4B5D Ki = 12.8 nM SW4 C14 H20 N2 O2 c1c(cncc1O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QMR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QMR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: QMR; Similar ligands found: 276
No: Ligand Similarity coefficient
1 2C2 0.9319
2 DDU 0.9204
3 HNM 0.9175
4 TRP 0.9110
5 BQ2 0.9092
6 EXD 0.9090
7 ZIQ 0.9087
8 5AD 0.9087
9 5GV 0.9082
10 THM 0.9057
11 AN3 0.9050
12 KW8 0.9050
13 EVF 0.9049
14 JVN 0.9037
15 LDC 0.9037
16 DUR 0.9036
17 MAJ 0.9034
18 CEG 0.9033
19 K7H 0.9026
20 S0E 0.9026
21 CSN 0.9020
22 DCZ 0.9011
23 46M 0.9005
24 6FB 0.9005
25 LR5 0.8995
26 9BF 0.8982
27 S7J 0.8981
28 WS7 0.8976
29 MPU 0.8976
30 YOF 0.8971
31 78U 0.8969
32 5GT 0.8969
33 3AE 0.8968
34 9FL 0.8965
35 I5A 0.8965
36 JWB 0.8953
37 NHG 0.8952
38 FBF 0.8950
39 2O6 0.8945
40 6QF 0.8944
41 OCZ 0.8939
42 CTE 0.8928
43 DTE 0.8920
44 Y4L 0.8919
45 9R5 0.8915
46 HNK 0.8911
47 ROI 0.8903
48 4NZ 0.8902
49 X0U 0.8897
50 XK0 0.8895
51 APS 0.8893
52 EN1 0.8889
53 30G 0.8888
54 KYN 0.8885
55 KWH 0.8881
56 7AP 0.8880
57 9CA 0.8878
58 CTN 0.8877
59 ANC 0.8876
60 ANF 0.8876
61 AA 0.8871
62 1IT 0.8871
63 URI 0.8869
64 BIO 0.8866
65 XYA 0.8865
66 BZJ 0.8863
67 I2E 0.8862
68 JG8 0.8861
69 SKF 0.8861
70 CNI 0.8855
71 5UD 0.8854
72 WV7 0.8853
73 HBI 0.8850
74 DX3 0.8849
75 EYY 0.8848
76 N2M 0.8846
77 0J4 0.8845
78 TBN 0.8845
79 TMG 0.8845
80 WS6 0.8845
81 2J2 0.8842
82 MXD 0.8841
83 EUE 0.8839
84 ADN 0.8839
85 RAB 0.8838
86 EV3 0.8837
87 NOS 0.8837
88 FQX 0.8830
89 657 0.8830
90 BVA 0.8826
91 K97 0.8825
92 ZEC 0.8823
93 MSR 0.8818
94 GF1 0.8817
95 IAC 0.8817
96 C53 0.8814
97 IOS 0.8812
98 GJP 0.8811
99 2J5 0.8809
100 2K8 0.8807
101 N1E 0.8806
102 3L1 0.8804
103 AM4 0.8802
104 ZYV 0.8801
105 15N 0.8799
106 EYJ 0.8798
107 BNL 0.8796
108 1VK 0.8795
109 H2B 0.8789
110 XDK 0.8789
111 4RU 0.8787
112 E01 0.8784
113 BZ2 0.8781
114 EYV 0.8777
115 ESP 0.8776
116 6NT 0.8774
117 344 0.8772
118 PJW 0.8770
119 TYR 0.8768
120 IOP 0.8767
121 6FZ 0.8766
122 DBS 0.8764
123 3Y7 0.8764
124 3D1 0.8763
125 OJD 0.8763
126 428 0.8762
127 GF4 0.8761
128 THA 0.8760
129 RLG 0.8759
130 0A1 0.8756
131 FHC 0.8754
132 1HN 0.8754
133 15E 0.8748
134 0JD 0.8744
135 JOV 0.8744
136 ESX 0.8740
137 9UL 0.8738
138 3NY 0.8738
139 YIE 0.8737
140 MDR 0.8737
141 4CM 0.8736
142 CPZ 0.8736
143 4NS 0.8735
144 JP2 0.8735
145 HBO 0.8733
146 2ZM 0.8732
147 ST3 0.8729
148 BGU 0.8727
149 J4K 0.8724
150 7MK 0.8723
151 SG2 0.8723
152 JAW 0.8723
153 X0V 0.8719
154 0HN 0.8719
155 0BP 0.8715
156 SYE 0.8714
157 M4S 0.8713
158 3J8 0.8713
159 IYR 0.8708
160 1F1 0.8706
161 BPY 0.8704
162 2LB 0.8704
163 3N1 0.8704
164 IFP 0.8704
165 ZYR 0.8699
166 0HO 0.8697
167 JF4 0.8696
168 ZZZ 0.8695
169 HRM 0.8694
170 XCG 0.8692
171 S7A 0.8692
172 IMH 0.8688
173 X11 0.8687
174 3PF 0.8686
175 6NI 0.8685
176 RGY 0.8684
177 DPT 0.8684
178 4FH 0.8684
179 E1K 0.8684
180 T1N 0.8683
181 A5K 0.8681
182 EGR 0.8681
183 4SX 0.8679
184 UA2 0.8679
185 27B 0.8678
186 0J2 0.8676
187 14N 0.8675
188 PRL 0.8675
189 QBP 0.8675
190 TT4 0.8673
191 HX4 0.8672
192 ICB 0.8669
193 78P 0.8668
194 IWT 0.8666
195 9ZE 0.8665
196 Z13 0.8664
197 NIY 0.8663
198 4NP 0.8660
199 AAN 0.8659
200 2TU 0.8659
201 L22 0.8657
202 HHH 0.8650
203 BHQ 0.8648
204 ABI 0.8648
205 LQ2 0.8648
206 3VX 0.8648
207 MP5 0.8647
208 848 0.8644
209 3A9 0.8643
210 MPV 0.8643
211 BZE 0.8642
212 PEY 0.8641
213 E1N 0.8640
214 3ZB 0.8639
215 UNJ 0.8637
216 1Z6 0.8637
217 EKZ 0.8637
218 5JT 0.8637
219 54Z 0.8637
220 BCU 0.8637
221 HA5 0.8636
222 PPY 0.8636
223 X48 0.8635
224 CH9 0.8634
225 4BY 0.8634
226 XRS 0.8631
227 AH9 0.8631
228 SNU 0.8630
229 M02 0.8630
230 8XL 0.8627
231 TMC 0.8626
232 FCR 0.8623
233 363 0.8621
234 4I8 0.8620
235 H7S 0.8620
236 5NI 0.8620
237 KTJ 0.8618
238 DNQ 0.8618
239 BDT 0.8617
240 4I5 0.8615
241 PHE 0.8611
242 TXW 0.8610
243 JDN 0.8609
244 XXP 0.8604
245 0J5 0.8604
246 D5X 0.8602
247 8U3 0.8602
248 1A7 0.8601
249 XDE 0.8595
250 F4E 0.8592
251 N91 0.8586
252 4JC 0.8583
253 4NB 0.8582
254 IPD 0.8581
255 JVQ 0.8581
256 JF1 0.8578
257 LT2 0.8576
258 D2G 0.8575
259 EV2 0.8572
260 NPS 0.8569
261 7VP 0.8567
262 12T 0.8560
263 HUP 0.8559
264 FDR 0.8558
265 5VL 0.8557
266 JB8 0.8554
267 NAG 0.8552
268 KTW 0.8552
269 5QY 0.8550
270 S60 0.8548
271 NPX 0.8548
272 NCT 0.8544
273 4V2 0.8540
274 0FK 0.8532
275 N4E 0.8520
276 L99 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 4afh.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
Pocket No.: 2; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 4afh.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
5 2BYS LOB 33.0396
6 2BYS LOB 33.0396
7 2BYS LOB 33.0396
8 2BYS LOB 33.0396
9 2BYS LOB 33.0396
10 2BYS LOB 33.0396
11 4ZJS 4P0 44.3478
12 4ZJS 4P0 44.3478
13 4ZJS 4P0 44.3478
Pocket No.: 3; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 4afh.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
5 2BYS LOB 33.0396
6 2BYS LOB 33.0396
7 2BYS LOB 33.0396
8 2BYS LOB 33.0396
9 4ZJS 4P0 44.3478
Pocket No.: 4; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 4afh.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
5 2BYS LOB 33.0396
6 2BYS LOB 33.0396
7 2BYS LOB 33.0396
8 2BYS LOB 33.0396
9 2BYS LOB 33.0396
10 2BYS LOB 33.0396
11 4ZJS 4P0 44.3478
12 4ZJS 4P0 44.3478
13 4ZJS 4P0 44.3478
Pocket No.: 5; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 8
This union binding pocket(no: 5) in the query (biounit: 4afh.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
5 2BYS LOB 33.0396
6 2BYS LOB 33.0396
7 2BYS LOB 33.0396
8 2BYS LOB 33.0396
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