Receptor
PDB id Resolution Class Description Source Keywords
2RIN 1.8 Å NON-ENZYME: TRANSPORT ABC-TRANSPORTER CHOLINE BINDING PROTEIN IN COMPLEX WITH ACETYLCHOLINE RHIZOBIUM MELILOTI ABC-TRANSPORTER TYPE II BINDING PROTEIN AROMATIC BOX ACETYLCHOLINE PROTEIN BINDING
Ref.: CRYSTAL STRUCTURES OF THE CHOLINE/ACETYLCHOLINE SUBSTRATE-BINDING PROTEIN CHOX FROM SINORHIZOBIUM MELILOTI IN THE LIGANDED AND UNLIGANDED-CLOSED STATES. J.BIOL.CHEM. V. 283 32848 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACH A:1;
B:1;
Valid;
Valid;
none;
none;
Kd = 100 uM
146.207 C7 H16 N O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2REG 1.9 Å NON-ENZYME: TRANSPORT ABC-TRANSPORTER CHOLINE BINDING PROTEIN IN COMPLEX WITH CHOL RHIZOBIUM MELILOTI ABC-TRANSPORTER TYPE II BINDING PROTEIN AROMATIC BOX TRANPROTEIN
Ref.: CRYSTAL STRUCTURES OF THE CHOLINE/ACETYLCHOLINE SUBSTRATE-BINDING PROTEIN CHOX FROM SINORHIZOBIUM M IN THE LIGANDED AND UNLIGANDED-CLOSED STATES. J.BIOL.CHEM. V. 283 32848 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 2RIN Kd = 100 uM ACH C7 H16 N O2 CC(=O)OCC[....
2 2REG Kd = 2.3 uM CHT C5 H14 N O C[N+](C)(C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 2RIN Kd = 100 uM ACH C7 H16 N O2 CC(=O)OCC[....
2 2REG Kd = 2.3 uM CHT C5 H14 N O C[N+](C)(C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 2RIN Kd = 100 uM ACH C7 H16 N O2 CC(=O)OCC[....
2 2REG Kd = 2.3 uM CHT C5 H14 N O C[N+](C)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ACH 1 1
2 CCE 0.571429 0.744186
3 SCK 0.533333 0.8
4 SCU 0.459459 0.842105
Similar Ligands (3D)
Ligand no: 1; Ligand: ACH; Similar ligands found: 416
No: Ligand Similarity coefficient
1 CHH 0.9807
2 CCD 0.9806
3 GPJ 0.9723
4 4LR 0.9719
5 GPF 0.9702
6 AT3 0.9676
7 RTK 0.9669
8 IP8 0.9665
9 3S5 0.9660
10 SPV 0.9638
11 PGA 0.9628
12 GUA 0.9610
13 13P 0.9598
14 G3H 0.9591
15 152 0.9584
16 PPR 0.9564
17 3PG 0.9550
18 G3P 0.9498
19 PGH 0.9493
20 PEP 0.9474
21 AL0 0.9464
22 0V5 0.9458
23 0VT 0.9423
24 3PP 0.9416
25 PC 0.9411
26 1SA 0.9410
27 HL5 0.9394
28 3SL 0.9368
29 X1S 0.9353
30 URO 0.9350
31 MAE 0.9346
32 R67 0.9341
33 GZ3 0.9333
34 ASP 0.9328
35 SEP 0.9325
36 FOM 0.9323
37 OEG 0.9318
38 TLA 0.9316
39 GLU 0.9313
40 ASN 0.9299
41 SIN 0.9297
42 OAA 0.9287
43 LMR 0.9286
44 FUM 0.9276
45 1GP 0.9264
46 RUJ 0.9261
47 AKG 0.9259
48 HG3 0.9255
49 POP 0.9253
50 PEQ 0.9246
51 URP 0.9243
52 2PN 0.9240
53 GP9 0.9237
54 CMS 0.9229
55 DGL 0.9221
56 COI 0.9216
57 S2G 0.9216
58 DHM 0.9211
59 1X4 0.9211
60 FOC 0.9205
61 MLT 0.9204
62 2HG 0.9203
63 OSE 0.9190
64 SRT 0.9182
65 LEU 0.9180
66 4MV 0.9171
67 3V4 0.9171
68 GLN 0.9166
69 PAH 0.9165
70 E4P 0.9165
71 650 0.9164
72 ICF 0.9164
73 911 0.9163
74 129 0.9162
75 ITN 0.9161
76 NSB 0.9160
77 UY7 0.9159
78 SYC 0.9158
79 QMP 0.9153
80 PPV 0.9144
81 7BC 0.9143
82 TEO 0.9142
83 HBU 0.9139
84 ZGL 0.9132
85 DAS 0.9132
86 LTL 0.9127
87 DAL DAL 0.9126
88 MDN 0.9125
89 SHF 0.9123
90 6JN 0.9122
91 SYM 0.9115
92 CIZ 0.9112
93 ONL 0.9111
94 DGN 0.9107
95 HSO 0.9103
96 JYD 0.9088
97 2IT 0.9088
98 OKG 0.9082
99 HZP 0.9082
100 OPE 0.9079
101 2RH 0.9076
102 DHI 0.9075
103 H95 0.9072
104 2PG 0.9068
105 URQ 0.9065
106 TAR 0.9062
107 SD4 0.9061
108 PLU 0.9059
109 9ON 0.9050
110 NXA 0.9049
111 A20 0.9049
112 IZC 0.9043
113 IOM 0.9040
114 HIS 0.9039
115 3LR 0.9034
116 8GL 0.9031
117 49F 0.9030
118 98J 0.9028
119 GLY GLY 0.9027
120 NLP 0.9024
121 GG6 0.9023
122 9X6 0.9017
123 CYX 0.9017
124 PMF 0.9016
125 S0H 0.9016
126 NMG 0.9008
127 UN1 0.9008
128 PAE 0.9005
129 ORN 0.9004
130 SKG 0.9001
131 6NA 0.9000
132 CRN 0.8998
133 HYP 0.8996
134 7A8 0.8993
135 PAC 0.8992
136 TSU 0.8992
137 9GB 0.8990
138 3YP 0.8989
139 RBL 0.8988
140 HX2 0.8988
141 P22 0.8987
142 1DQ 0.8987
143 VKC 0.8985
144 XLS 0.8982
145 FCN 0.8980
146 HPV 0.8978
147 PAF 0.8974
148 ROR 0.8970
149 FK8 0.8967
150 PG3 0.8965
151 RNT 0.8965
152 LNO 0.8964
153 HHI 0.8960
154 MUC 0.8960
155 FLA 0.8958
156 FSG 0.8955
157 DYT 0.8949
158 GGL 0.8949
159 2FT 0.8948
160 5XB 0.8945
161 FAC 0.8943
162 LLQ 0.8941
163 PIS 0.8941
164 RAT 0.8938
165 AG2 0.8937
166 KMH 0.8936
167 DMV 0.8934
168 AHB 0.8933
169 HTX 0.8931
170 ALA ALA 0.8928
171 YCP 0.8921
172 DHS 0.8921
173 TPO 0.8920
174 NLE 0.8918
175 SMN 0.8918
176 CP 0.8913
177 PCA 0.8910
178 CFI 0.8905
179 LFC 0.8904
180 R9M 0.8903
181 KVP 0.8900
182 449 0.8900
183 3HG 0.8898
184 SME 0.8890
185 PSJ 0.8890
186 BEN 0.8889
187 EHM 0.8886
188 ACA 0.8885
189 7N0 0.8881
190 SAT 0.8880
191 ILE 0.8879
192 6M4 0.8875
193 RNS 0.8875
194 173 0.8874
195 GLL 0.8874
196 BAM 0.8874
197 TIH 0.8867
198 9J3 0.8865
199 F98 0.8865
200 ISZ 0.8864
201 QY9 0.8863
202 IXW 0.8863
203 THE 0.8859
204 PBC 0.8856
205 AAS 0.8856
206 XYL 0.8855
207 UGC 0.8853
208 SPA 0.8853
209 MEQ 0.8853
210 2AS 0.8851
211 PZA 0.8851
212 G2H 0.8848
213 NCA 0.8847
214 41K 0.8846
215 FB2 0.8846
216 MPH 0.8845
217 40E 0.8841
218 XUL 0.8837
219 5FX 0.8837
220 2PC 0.8837
221 7VD 0.8834
222 OK7 0.8833
223 2CO 0.8832
224 GRO 0.8832
225 TB6 0.8831
226 BEZ 0.8830
227 MPD 0.8828
228 HIO 0.8828
229 XSP 0.8827
230 UNU 0.8825
231 FBJ 0.8824
232 HYA 0.8822
233 LYS 0.8822
234 HDA 0.8815
235 PPY 0.8813
236 9RW 0.8810
237 0OC 0.8810
238 PMB 0.8806
239 PHE 0.8805
240 ENV 0.8801
241 PSE 0.8801
242 SOL 0.8801
243 HSE 0.8800
244 1DV 0.8799
245 DAV 0.8799
246 DCL 0.8799
247 MRZ 0.8795
248 9SE 0.8791
249 PRO 0.8790
250 HGA 0.8790
251 NIO 0.8790
252 RMN 0.8789
253 TAG 0.8785
254 5XA 0.8783
255 DIR 0.8782
256 SOR 0.8782
257 KPL 0.8781
258 IHG 0.8779
259 BHH 0.8778
260 HCI 0.8777
261 PCT 0.8777
262 AFS 0.8773
263 ABU 0.8771
264 8EW 0.8770
265 PO6 0.8767
266 6PC 0.8767
267 MAH 0.8764
268 MET 0.8763
269 GLO 0.8762
270 16D 0.8762
271 CXP 0.8761
272 TZC 0.8758
273 IFL 0.8756
274 PZI 0.8756
275 HSM 0.8755
276 1DU 0.8755
277 DZA 0.8754
278 MHO 0.8753
279 VGL 0.8752
280 QDK 0.8752
281 9YT 0.8751
282 NTN 0.8748
283 VAH 0.8747
284 RSO 0.8746
285 GTK 0.8742
286 TZL 0.8739
287 ZBT 0.8739
288 MTL 0.8738
289 F9P 0.8735
290 SSN 0.8734
291 LEA 0.8728
292 TFB 0.8728
293 9YL 0.8728
294 IDM 0.8726
295 XM0 0.8715
296 9X7 0.8714
297 K6H 0.8712
298 XBT 0.8711
299 GAB 0.8708
300 3OC 0.8708
301 DYA 0.8706
302 RIP 0.8705
303 51R 0.8705
304 TIU 0.8705
305 CXF 0.8703
306 SS1 0.8702
307 KIV 0.8700
308 FEH 0.8697
309 MLE 0.8695
310 XIZ 0.8691
311 ALO 0.8688
312 OOG 0.8688
313 MNM 0.8687
314 273 0.8686
315 NBZ 0.8686
316 HFA 0.8685
317 AHN 0.8683
318 APG 0.8682
319 HMS 0.8679
320 UYA 0.8678
321 MEV 0.8676
322 ODV 0.8676
323 8OZ 0.8674
324 N6C 0.8672
325 SC2 0.8669
326 DII 0.8667
327 BNS 0.8666
328 JZ9 0.8663
329 53C 0.8663
330 GLY ALA 0.8662
331 SHI 0.8656
332 PG0 0.8656
333 7C3 0.8654
334 SHV 0.8654
335 I1E 0.8652
336 NFA 0.8652
337 MSE 0.8650
338 3AB 0.8650
339 MED 0.8650
340 14O 0.8648
341 PYC 0.8648
342 FOA 0.8647
343 MRY 0.8646
344 DS0 0.8645
345 XCZ 0.8645
346 I38 0.8644
347 AMH 0.8643
348 BAE 0.8642
349 OEM 0.8639
350 MPI 0.8638
351 DLY 0.8637
352 3HB 0.8633
353 2K4 0.8633
354 M58 0.8631
355 AMC 0.8631
356 F60 0.8630
357 69O 0.8630
358 HPN 0.8629
359 PRS 0.8629
360 2D8 0.8626
361 KOJ 0.8625
362 MD0 0.8625
363 FBV 0.8624
364 AOS 0.8622
365 LZ1 0.8622
366 C5A 0.8621
367 IFM 0.8620
368 IND 0.8620
369 KMT 0.8620
370 C21 0.8618
371 QSC 0.8615
372 4JU 0.8614
373 GAG 0.8612
374 BZI 0.8611
375 HMU 0.8609
376 JZ5 0.8609
377 LY0 0.8607
378 L3Q 0.8607
379 BZX 0.8606
380 0R1 0.8605
381 FB1 0.8605
382 RSF 0.8602
383 RUU 0.8600
384 11C 0.8599
385 BZF 0.8598
386 VAL 0.8598
387 FA1 0.8597
388 MLI 0.8597
389 S2P 0.8596
390 3NT 0.8595
391 THR 0.8595
392 GVH 0.8591
393 A09 0.8591
394 WOT 0.8590
395 SDD 0.8589
396 3U4 0.8585
397 CHT 0.8583
398 O7U 0.8582
399 7OD 0.8581
400 6AI 0.8578
401 SNE 0.8577
402 SS2 0.8575
403 SAL 0.8575
404 1SH 0.8571
405 NVA 0.8568
406 TP5 0.8566
407 AKB 0.8566
408 OCT 0.8562
409 R2B 0.8549
410 AFR 0.8547
411 EDG 0.8540
412 RHU 0.8537
413 N4B 0.8536
414 0CT 0.8530
415 0MK 0.8528
416 OVV 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2REG; Ligand: CHT; 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: 2reg.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2REG; Ligand: CHT; 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: 2reg.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback