Receptor
PDB id Resolution Class Description Source Keywords
6UR1 1.42 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF CHOE S38A MUTANT IN COMPLEX WITH ACETAT ACETYLTHIOCHOLINE PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 ESTERASE HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE PUTATIVE BACTERIAL ACETYLCHOLINESTERASE CHOE AND ITS SUBSTRATE INHIBIT MECHANISM. J.BIOL.CHEM. V. 295 8708 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:403;
A:403;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ACT A:401;
B:401;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
AT3 A:402;
B:402;
 Valid;
Valid;
 none;
none;
 submit data
162.273 C7 H16 N O S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UR1 1.42 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF CHOE S38A MUTANT IN COMPLEX WITH ACETAT ACETYLTHIOCHOLINE PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 ESTERASE HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE PUTATIVE BACTERIAL ACETYLCHOLINESTERASE CHOE AND ITS SUBSTRATE INHIBIT MECHANISM. J.BIOL.CHEM. V. 295 8708 2020
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 6UQZ - ETM C5 H14 N S C[N+](C)(C....
2 6UQW - ETM C5 H14 N S C[N+](C)(C....
3 6UQY - AT3 C7 H16 N O S CC(=O)SCC[....
4 6UR1 - AT3 C7 H16 N O S CC(=O)SCC[....
5 6UR0 - ETM C5 H14 N S C[N+](C)(C....
6 6UQX - ETM C5 H14 N S C[N+](C)(C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 6UQZ - ETM C5 H14 N S C[N+](C)(C....
2 6UQW - ETM C5 H14 N S C[N+](C)(C....
3 6UQY - AT3 C7 H16 N O S CC(=O)SCC[....
4 6UR1 - AT3 C7 H16 N O S CC(=O)SCC[....
5 6UR0 - ETM C5 H14 N S C[N+](C)(C....
6 6UQX - ETM C5 H14 N S C[N+](C)(C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 6UQZ - ETM C5 H14 N S C[N+](C)(C....
2 6UQW - ETM C5 H14 N S C[N+](C)(C....
3 6UQY - AT3 C7 H16 N O S CC(=O)SCC[....
4 6UR1 - AT3 C7 H16 N O S CC(=O)SCC[....
5 6UR0 - ETM C5 H14 N S C[N+](C)(C....
6 6UQX - ETM C5 H14 N S C[N+](C)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AT3; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AT3 1 1
2 QFJ 0.516129 0.875
3 BCH 0.470588 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: AT3; Similar ligands found: 368
No: Ligand Similarity coefficient
1 RTK 0.9890
2 4LR 0.9827
3 IP8 0.9807
4 3S5 0.9798
5 NM3 0.9792
6 CCD 0.9771
7 GPJ 0.9766
8 CHH 0.9732
9 GPF 0.9701
10 NM2 0.9699
11 ACH 0.9676
12 CCE 0.9668
13 HBU 0.9588
14 3PG 0.9541
15 152 0.9539
16 LUQ 0.9534
17 1SH 0.9526
18 MSL 0.9509
19 DHM 0.9500
20 13P 0.9486
21 FOM 0.9481
22 NSB 0.9468
23 GUA 0.9468
24 PC 0.9463
25 HPV 0.9445
26 PGH 0.9431
27 9GB 0.9428
28 OSE 0.9423
29 LTL 0.9423
30 SEP 0.9418
31 HMS 0.9418
32 RUJ 0.9415
33 G3P 0.9408
34 G3H 0.9408
35 129 0.9403
36 1HS 0.9402
37 GVM 0.9374
38 GP9 0.9369
39 E4P 0.9363
40 1GP 0.9356
41 MZT 0.9348
42 CYX 0.9336
43 HG3 0.9318
44 PEP 0.9316
45 URP 0.9307
46 9X6 0.9306
47 AKG 0.9296
48 PLU 0.9288
49 2FM 0.9278
50 GLU 0.9273
51 0VT 0.9265
52 7BC 0.9242
53 8EW 0.9228
54 OEG 0.9223
55 KVP 0.9218
56 ZGL 0.9209
57 KMH 0.9194
58 0L1 0.9194
59 KPC 0.9182
60 1SA 0.9181
61 GLN 0.9179
62 BHU 0.9176
63 NLP 0.9176
64 KPA 0.9175
65 URO 0.9163
66 DGL 0.9161
67 2IT 0.9160
68 MPH 0.9150
69 MHN 0.9147
70 ONL 0.9141
71 OGA 0.9138
72 9YT 0.9137
73 3HG 0.9135
74 GGL 0.9131
75 2HG 0.9131
76 PGA 0.9125
77 DAR 0.9123
78 GLO 0.9116
79 MES 0.9110
80 3OM 0.9110
81 11C 0.9100
82 650 0.9098
83 SHV 0.9096
84 UN1 0.9095
85 9ON 0.9094
86 S2G 0.9094
87 KVV 0.9092
88 3OL 0.9092
89 R9M 0.9085
90 N6C 0.9082
91 2BX 0.9079
92 ENV 0.9078
93 ACA 0.9075
94 PSE 0.9071
95 0V5 0.9070
96 DGN 0.9068
97 1X4 0.9067
98 IVL 0.9066
99 SHO 0.9062
100 PEQ 0.9060
101 QMP 0.9059
102 LEU 0.9053
103 AG2 0.9047
104 LYS 0.9044
105 9J3 0.9043
106 HPN 0.9039
107 CCU 0.9035
108 5RP 0.9035
109 LMR 0.9035
110 AHN 0.9033
111 PG3 0.9030
112 7OD 0.9026
113 F98 0.9025
114 3SL 0.9019
115 6NA 0.9015
116 KDG 0.9014
117 DIR 0.9013
118 MHO 0.9013
119 DAV 0.9010
120 MF3 0.9005
121 S8V 0.9004
122 3LR 0.9003
123 AL0 0.9003
124 PPR 0.8998
125 O45 0.8998
126 8K2 0.8997
127 VKC 0.8996
128 3YP 0.8996
129 ORN 0.8993
130 SME 0.8992
131 ASP 0.8991
132 DLY 0.8988
133 HGA 0.8987
134 HTX 0.8985
135 OOG 0.8983
136 HIS 0.8983
137 DLT 0.8976
138 7C3 0.8974
139 GZ3 0.8973
140 OKG 0.8971
141 X1S 0.8970
142 HHI 0.8969
143 DHI 0.8969
144 DZA 0.8969
145 B85 0.8967
146 49F 0.8963
147 5XB 0.8963
148 SPV 0.8960
149 OAA 0.8957
150 ASN 0.8954
151 OCA 0.8951
152 2PG 0.8932
153 DAL DAL 0.8931
154 XIZ 0.8929
155 TPO 0.8928
156 IXW 0.8922
157 PMF 0.8921
158 DEZ 0.8919
159 ALA ALA 0.8915
160 HCI 0.8913
161 Q9Z 0.8912
162 ITN 0.8912
163 LNO 0.8908
164 HL5 0.8908
165 PAC 0.8907
166 R67 0.8906
167 RAT 0.8903
168 3PP 0.8901
169 LYN 0.8901
170 GLY GLY 0.8901
171 TSU 0.8900
172 TIH 0.8893
173 HPS 0.8892
174 ONH 0.8892
175 MLT 0.8887
176 CMS 0.8886
177 RBL 0.8883
178 PO6 0.8879
179 PMB 0.8878
180 SIN 0.8876
181 SPA 0.8874
182 DQY 0.8872
183 5XA 0.8870
184 QY9 0.8869
185 MEQ 0.8868
186 MAE 0.8866
187 GWM 0.8864
188 FBW 0.8864
189 FOC 0.8862
190 DXP 0.8862
191 SYC 0.8861
192 AMS 0.8860
193 FK8 0.8859
194 IAR 0.8857
195 ARG 0.8857
196 TIU 0.8856
197 PBA 0.8856
198 IZC 0.8852
199 CXP 0.8848
200 SYM 0.8846
201 FBS 0.8844
202 NF3 0.8843
203 MAH 0.8842
204 J0Z 0.8842
205 SD4 0.8841
206 BHH 0.8840
207 LLQ 0.8838
208 FB2 0.8830
209 4TB 0.8828
210 16D 0.8826
211 TEO 0.8826
212 2CO 0.8824
213 M45 0.8823
214 MUC 0.8821
215 EOU 0.8820
216 449 0.8820
217 ICF 0.8819
218 SAN 0.8819
219 KMT 0.8818
220 MET 0.8815
221 PZI 0.8813
222 Q03 0.8810
223 DER 0.8810
224 LX1 0.8804
225 AFS 0.8802
226 S7A 0.8802
227 OPE 0.8799
228 MDN 0.8798
229 TZP 0.8791
230 RNS 0.8790
231 GOJ 0.8788
232 CIR 0.8785
233 4J8 0.8785
234 SRT 0.8784
235 A20 0.8781
236 2PN 0.8780
237 NLE 0.8780
238 FCR 0.8779
239 MLE 0.8779
240 JYD 0.8779
241 4MV 0.8778
242 MPJ 0.8777
243 PG0 0.8776
244 6XA 0.8772
245 PSJ 0.8767
246 TAR 0.8767
247 HIO 0.8764
248 TYL 0.8763
249 COI 0.8761
250 8GL 0.8759
251 URS 0.8757
252 SOL 0.8755
253 FUM 0.8755
254 K6V 0.8752
255 SSB 0.8748
256 OCT 0.8748
257 CS2 0.8747
258 BNS 0.8746
259 PAH 0.8743
260 DS0 0.8742
261 2RH 0.8739
262 HSO 0.8737
263 1BN 0.8736
264 H95 0.8735
265 HF2 0.8735
266 40E 0.8734
267 MED 0.8732
268 K7M 0.8731
269 7WG 0.8730
270 173 0.8726
271 XCZ 0.8726
272 IOM 0.8724
273 HY1 0.8724
274 4HP 0.8721
275 41K 0.8720
276 ILO 0.8719
277 TCA 0.8718
278 HX2 0.8718
279 HFA 0.8716
280 7A8 0.8716
281 GCO 0.8712
282 A3M 0.8712
283 RSO 0.8706
284 HSM 0.8706
285 B3M 0.8705
286 MSE 0.8705
287 SMN 0.8704
288 M4S 0.8698
289 3OC 0.8698
290 M6H 0.8696
291 PHE 0.8691
292 XBT 0.8689
293 MZW 0.8688
294 9RW 0.8687
295 PPY 0.8686
296 UY7 0.8685
297 2FT 0.8683
298 51R 0.8683
299 4JC 0.8681
300 AAS 0.8681
301 DPN 0.8677
302 8OZ 0.8675
303 1PS 0.8669
304 7N0 0.8669
305 HYP 0.8664
306 SHF 0.8661
307 1DV 0.8661
308 3QM 0.8658
309 PPT 0.8653
310 Q07 0.8653
311 FIX 0.8650
312 Q02 0.8649
313 RMN 0.8646
314 3HP 0.8646
315 PDC 0.8644
316 GGB 0.8643
317 FQI 0.8641
318 GJZ 0.8640
319 R2P 0.8638
320 P58 0.8637
321 FBV 0.8637
322 HSE 0.8635
323 M4T 0.8634
324 OK7 0.8631
325 DHS 0.8630
326 FBJ 0.8630
327 BNF 0.8629
328 D5X 0.8624
329 RJY 0.8624
330 GRO 0.8623
331 K34 0.8622
332 HPP 0.8621
333 3PO 0.8616
334 FAN 0.8616
335 BHO 0.8613
336 0OC 0.8611
337 X0V 0.8611
338 API 0.8611
339 M58 0.8608
340 PRA 0.8605
341 258 0.8604
342 268 0.8604
343 ZBT 0.8602
344 TZL 0.8602
345 Q06 0.8602
346 NPO 0.8599
347 PEA 0.8596
348 GLY ALA 0.8594
349 YCP 0.8581
350 PHU 0.8580
351 AMH 0.8577
352 PPV 0.8576
353 L14 0.8575
354 BP9 0.8571
355 PH3 0.8569
356 J9N 0.8569
357 9SE 0.8565
358 CXF 0.8560
359 TLA 0.8554
360 ISZ 0.8553
361 HCS 0.8547
362 SHI 0.8541
363 CFI 0.8541
364 TYE 0.8538
365 F9P 0.8533
366 KTA 0.8530
367 NIZ 0.8530
368 DHY 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6UR1; Ligand: AT3; 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: 6ur1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6UR1; Ligand: AT3; 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: 6ur1.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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