Receptor
PDB id Resolution Class Description Source Keywords
6UQW 1.65 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF CHOE IN COMPLEX WITH ACETATE AND THIOCH PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 ESTERASE ACETYLCHOLINE 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
ETM B:402;
A:404;
A:402;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
120.236 C5 H14 N S C[N+]...
ACT A:401;
B:401;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
GOL A:403;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
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: ETM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ETM 1 1
2 CHT 0.411765 0.78125
Similar Ligands (3D)
Ligand no: 1; Ligand: ETM; Similar ligands found: 311
No: Ligand Similarity coefficient
1 9SB 1.0000
2 COM 1.0000
3 TAU 0.9992
4 FJO 0.9966
5 8X3 0.9964
6 P7I 0.9931
7 EFS 0.9915
8 POA 0.9899
9 2HE 0.9899
10 VX 0.9869
11 BTL 0.9818
12 XPO 0.9802
13 TB0 0.9640
14 OPE 0.9639
15 PGA 0.9601
16 ETF 0.9599
17 A20 0.9585
18 HV2 0.9504
19 VSO 0.9496
20 HSW 0.9487
21 TB6 0.9486
22 MPD 0.9479
23 7VD 0.9464
24 MMQ 0.9463
25 S0H 0.9460
26 CP 0.9455
27 PAE 0.9455
28 BUA 0.9446
29 HLT 0.9438
30 FW5 0.9429
31 BAE 0.9425
32 CNH 0.9424
33 TAN 0.9399
34 SLP 0.9396
35 PCT 0.9392
36 1SP 0.9387
37 TAY 0.9385
38 BMD 0.9377
39 MTG 0.9358
40 BAL 0.9340
41 SAT 0.9339
42 BU4 0.9321
43 3OH 0.9303
44 DSS 0.9303
45 BUB 0.9287
46 EGD 0.9284
47 PPF 0.9280
48 MLI 0.9276
49 BUQ 0.9274
50 SGL 0.9272
51 AOA 0.9262
52 SAR 0.9257
53 MLA 0.9257
54 ODV 0.9252
55 MSF 0.9247
56 9YL 0.9214
57 AAE 0.9209
58 DBB 0.9204
59 MTD 0.9202
60 DTL 0.9170
61 FCN 0.9166
62 HCS 0.9165
63 DCY 0.9165
64 SER 0.9161
65 39J 0.9157
66 HSE 0.9157
67 1AC 0.9156
68 PRI 0.9151
69 LER 0.9150
70 C2N 0.9149
71 HUI 0.9142
72 PUT 0.9139
73 DSN 0.9139
74 NVA 0.9135
75 3HL 0.9135
76 9X7 0.9132
77 ABU 0.9123
78 NVI 0.9116
79 CYS 0.9116
80 DMG 0.9110
81 DTU 0.9110
82 2RA 0.9109
83 SSN 0.9106
84 MRY 0.9100
85 DE2 0.9100
86 03W 0.9098
87 8FH 0.9096
88 MAE 0.9095
89 HIU 0.9087
90 SMB 0.9084
91 DGY 0.9081
92 P2D 0.9075
93 DTT 0.9072
94 LLQ 0.9069
95 3BB 0.9060
96 BVG 0.9056
97 IVA 0.9054
98 ITU 0.9054
99 3HR 0.9045
100 LEA 0.9037
101 1Y8 0.9037
102 1SH 0.9034
103 GOL 0.9031
104 ETX 0.9030
105 2KT 0.9029
106 2EZ 0.9027
107 THR 0.9027
108 PYR 0.9022
109 BXO 0.9019
110 2OP 0.9019
111 MLM 0.9018
112 MZ0 0.9018
113 A8C 0.9017
114 PAH 0.9015
115 THE 0.9014
116 ILE 0.9009
117 HGY 0.9006
118 PPI 0.9005
119 XAP 0.9003
120 A3B 0.9001
121 IHG 0.9000
122 DZZ 0.8999
123 HX2 0.8989
124 LAC 0.8988
125 ALQ 0.8985
126 IPU 0.8984
127 3PY 0.8982
128 PRO 0.8978
129 R3W 0.8978
130 DXX 0.8977
131 BVC 0.8968
132 CSS 0.8966
133 192 0.8962
134 VAL 0.8960
135 SIN 0.8959
136 HVQ 0.8956
137 DAL 0.8952
138 MZY 0.8949
139 BYZ 0.8942
140 ASN 0.8941
141 GXV 0.8939
142 BXA 0.8938
143 OXM 0.8938
144 3GR 0.8936
145 GLV 0.8934
146 FAH 0.8931
147 PE9 0.8931
148 TFB 0.8923
149 1DU 0.8923
150 1GP 0.8923
151 TF4 0.8922
152 NCM 0.8920
153 1BP 0.8919
154 HSM 0.8918
155 PYM 0.8915
156 3SS 0.8915
157 FMS 0.8913
158 PYZ 0.8913
159 GG6 0.8908
160 KG7 0.8906
161 HBS 0.8905
162 GOA 0.8904
163 ABA 0.8903
164 1KA 0.8900
165 NIS 0.8896
166 DCL 0.8892
167 ES3 0.8892
168 AKB 0.8892
169 IMR 0.8891
170 ASP 0.8890
171 GLY 0.8887
172 C5J 0.8886
173 2PC 0.8884
174 JZ6 0.8883
175 4HA 0.8881
176 ALO 0.8878
177 ICN 0.8878
178 4JU 0.8877
179 2MH 0.8877
180 G3P 0.8877
181 R1X 0.8875
182 IQ0 0.8874
183 2A1 0.8872
184 OXL 0.8869
185 5KX 0.8859
186 NIE 0.8855
187 HBR 0.8852
188 TFS 0.8848
189 E60 0.8847
190 X1S 0.8844
191 4AX 0.8841
192 HVB 0.8833
193 3PP 0.8824
194 ISU 0.8822
195 HAE 0.8821
196 4MZ 0.8819
197 FLA 0.8818
198 TZZ 0.8816
199 ORN 0.8816
200 2A3 0.8812
201 LDU 0.8811
202 MET 0.8809
203 D2P 0.8805
204 PPV 0.8803
205 AKR 0.8798
206 HZP 0.8794
207 HDA 0.8792
208 DPR 0.8790
209 UYA 0.8789
210 OXD 0.8789
211 2PN 0.8784
212 MEU 0.8784
213 1CB 0.8783
214 1MZ 0.8781
215 3CL 0.8778
216 2MZ 0.8775
217 UY7 0.8774
218 AML 0.8773
219 CIZ 0.8769
220 PIH 0.8767
221 25T 0.8767
222 2RH 0.8765
223 PIS 0.8761
224 4MV 0.8759
225 5MP 0.8757
226 3SY 0.8753
227 POP 0.8752
228 OHG 0.8749
229 H3M 0.8746
230 1DH 0.8738
231 NMU 0.8735
232 2HA 0.8734
233 ALA 0.8730
234 CEJ 0.8729
235 LEU 0.8726
236 23B 0.8724
237 3Q7 0.8724
238 AHR 0.8722
239 93B 0.8720
240 MZW 0.8719
241 PXO 0.8718
242 HYN 0.8717
243 COI 0.8708
244 7EX 0.8707
245 JBN 0.8704
246 GBL 0.8701
247 FOA 0.8698
248 MR3 0.8694
249 BAQ 0.8691
250 KIV 0.8690
251 BP9 0.8689
252 LMR 0.8688
253 F50 0.8685
254 3TR 0.8682
255 SYN 0.8677
256 AMC 0.8677
257 HPY 0.8676
258 NMG 0.8674
259 23W 0.8674
260 MED 0.8672
261 HHN 0.8670
262 CXL 0.8669
263 MDN 0.8668
264 HOW 0.8667
265 DPF 0.8667
266 PYC 0.8665
267 HGW 0.8665
268 XYL 0.8664
269 FUM 0.8664
270 GXE 0.8663
271 NHY 0.8659
272 MLT 0.8657
273 JZ5 0.8652
274 F3V 0.8648
275 BBU 0.8648
276 HYP 0.8647
277 TSZ 0.8645
278 IPH 0.8645
279 CP2 0.8641
280 PYJ 0.8641
281 HBX 0.8641
282 DAS 0.8639
283 QFH 0.8639
284 MGX 0.8638
285 SMV 0.8638
286 24T 0.8636
287 CRD 0.8635
288 ABN 0.8634
289 2AI 0.8633
290 MSE 0.8630
291 9A4 0.8627
292 9A7 0.8626
293 280 0.8622
294 MMU 0.8619
295 TEO 0.8619
296 03S 0.8619
297 FPI 0.8610
298 CMS 0.8606
299 3MT 0.8602
300 282 0.8599
301 TMO 0.8595
302 98J 0.8588
303 PG3 0.8577
304 1DQ 0.8567
305 TTO 0.8567
306 A2Q 0.8563
307 3ZS 0.8544
308 13D 0.8539
309 1MR 0.8535
310 CYH 0.8533
311 OAA 0.8522
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
APoc FAQ
Feedback