Receptor
PDB id Resolution Class Description Source Keywords
6UQX 1.85 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF CHOE IN COMPLEX WITH PROPIONYLTHIOCHOLI 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
PPI B:401;
 Valid;
 none;
 submit data
74.079 C3 H6 O2 CCC(=...
ETM B:402;
 Valid;
 none;
 submit data
120.236 C5 H14 N S C[N+]...
IOD B:403;
A:402;
 Invalid;
Invalid;
 none;
none;
 submit data
126.904 I [I-]
QFJ A:401;
 Valid;
 none;
 submit data
176.3 C8 H18 N O S CCC(=...
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: PPI; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PPI 1 1
2 2KT 0.5625 0.625
3 BUA 0.5625 0.785714
4 SMB 0.5 0.642857
5 LEA 0.473684 0.647059
6 AAE 0.470588 0.625
7 BXA 0.466667 0.642857
8 R3W 0.466667 0.642857
9 FAH 0.466667 0.642857
10 ACY 0.461538 0.636364
11 IVA 0.444444 0.714286
12 39J 0.4 0.6
Ligand no: 2; Ligand: ETM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ETM 1 1
2 CHT 0.411765 0.78125
Ligand no: 3; Ligand: QFJ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 QFJ 1 1
2 BCH 0.606061 0.939394
3 AT3 0.516129 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: PPI; Similar ligands found: 244
No: Ligand Similarity coefficient
1 GLV 1.0261
2 J3K 1.0000
3 NMU 1.0000
4 MGX 1.0000
5 NHY 1.0000
6 AGU 1.0000
7 2A3 1.0000
8 HAE 1.0000
9 1BP 1.0000
10 2A1 1.0000
11 61G 1.0000
12 TSZ 1.0000
13 F50 1.0000
14 ATO 1.0000
15 HVB 1.0000
16 AKR 1.0000
17 GLY 1.0000
18 NIE 1.0000
19 F3V 1.0000
20 GOA 1.0000
21 ALA 0.9988
22 PXO 0.9906
23 CP2 0.9887
24 BRP 0.9886
25 BU4 0.9808
26 AOA 0.9784
27 GOL 0.9761
28 GXV 0.9761
29 BAL 0.9749
30 TCV 0.9745
31 3OH 0.9741
32 PYR 0.9734
33 PYM 0.9729
34 2OP 0.9725
35 BUO 0.9721
36 OXM 0.9720
37 LAC 0.9715
38 OXL 0.9705
39 NIS 0.9697
40 SAR 0.9694
41 EGD 0.9688
42 HBS 0.9670
43 HGY 0.9664
44 9A4 0.9663
45 NAK 0.9662
46 2AI 0.9645
47 HBR 0.9640
48 BMD 0.9636
49 OXD 0.9626
50 DAL 0.9624
51 3TR 0.9623
52 6SP 0.9617
53 BUQ 0.9611
54 4MZ 0.9607
55 1MZ 0.9604
56 1CB 0.9602
57 HOW 0.9600
58 MEU 0.9599
59 MR3 0.9593
60 5MP 0.9590
61 2MZ 0.9590
62 3GR 0.9583
63 ALQ 0.9566
64 MTG 0.9559
65 GBL 0.9557
66 BAQ 0.9554
67 3MT 0.9550
68 5KX 0.9545
69 MZY 0.9537
70 ABA 0.9536
71 BEF 0.9535
72 EDO 0.9524
73 OSM 0.9511
74 CYS 0.9510
75 JZ6 0.9503
76 2PO 0.9503
77 CRD 0.9503
78 AF3 0.9502
79 2HA 0.9502
80 ACT 0.9500
81 IPA 0.9496
82 BUB 0.9490
83 MMU 0.9490
84 78T 0.9489
85 5Y9 0.9488
86 ACM 0.9483
87 ATQ 0.9477
88 NOE 0.9471
89 SEY 0.9461
90 3ZS 0.9455
91 AMT 0.9444
92 AXO 0.9443
93 SLP 0.9437
94 3CL 0.9435
95 BYZ 0.9425
96 ES3 0.9424
97 ALF 0.9405
98 BRJ 0.9403
99 XAP 0.9399
100 13D 0.9381
101 3BB 0.9379
102 QPT 0.9378
103 PYZ 0.9373
104 ITU 0.9370
105 TF4 0.9363
106 9A7 0.9362
107 CNH 0.9353
108 ETF 0.9350
109 BXO 0.9312
110 TRI 0.9297
111 TAN 0.9294
112 TB0 0.9290
113 PZO 0.9280
114 D2P 0.9277
115 3BR 0.9273
116 HSW 0.9266
117 VSO 0.9261
118 MZ0 0.9250
119 HUH 0.9250
120 0CL 0.9241
121 MSF 0.9237
122 THR 0.9231
123 IMD 0.9230
124 KCS 0.9229
125 DE2 0.9229
126 SER 0.9216
127 FW5 0.9192
128 03S 0.9191
129 2HP 0.9185
130 MMQ 0.9180
131 NVI 0.9165
132 MTD 0.9158
133 PRI 0.9153
134 DGY 0.9151
135 03W 0.9151
136 HYN 0.9143
137 GB 0.9134
138 TMO 0.9131
139 1AC 0.9129
140 7EX 0.9128
141 DSN 0.9126
142 FUS 0.9120
143 2RA 0.9119
144 XIX 0.9115
145 FJO 0.9113
146 BVG 0.9110
147 CEJ 0.9108
148 3PY 0.9105
149 0PY 0.9097
150 DXX 0.9095
151 KG7 0.9095
152 A3B 0.9095
153 DBB 0.9095
154 HIU 0.9094
155 FPO 0.9092
156 BVC 0.9085
157 DCE 0.9082
158 MB3 0.9078
159 HUI 0.9077
160 2EZ 0.9075
161 B20 0.9063
162 MCH 0.9060
163 TBU 0.9060
164 CHT 0.9056
165 L60 0.9043
166 A2Q 0.9043
167 1SP 0.9040
168 BNZ 0.9037
169 25T 0.9030
170 CYH 0.9024
171 CXL 0.9024
172 PHZ 0.9023
173 P1R 0.9020
174 C2N 0.9018
175 VN4 0.9017
176 24T 0.9016
177 8X3 0.9013
178 IPH 0.9012
179 2PA 0.9010
180 SGL 0.9007
181 HAI 0.9007
182 ETM 0.9005
183 PUT 0.9002
184 XPO 0.9000
185 BF4 0.8993
186 BTL 0.8993
187 PO4 0.8990
188 HSL 0.8989
189 4AP 0.8989
190 ETX 0.8978
191 C5J 0.8978
192 MBN 0.8969
193 4AX 0.8968
194 HVQ 0.8963
195 ISU 0.8959
196 2IM 0.8952
197 DSS 0.8943
198 WO6 0.8940
199 TAU 0.8937
200 DCY 0.8937
201 DTI 0.8936
202 KSW 0.8934
203 E60 0.8928
204 MMZ 0.8926
205 93B 0.8924
206 1DH 0.8922
207 MLA 0.8919
208 3AP 0.8918
209 V1L 0.8915
210 HV2 0.8914
211 9XN 0.8914
212 MLI 0.8911
213 9PO 0.8910
214 TAY 0.8905
215 LGA 0.8902
216 2HE 0.8902
217 DMG 0.8896
218 HVK 0.8894
219 2AP 0.8894
220 8FH 0.8893
221 3HL 0.8893
222 8CL 0.8890
223 MLM 0.8886
224 3HR 0.8878
225 COM 0.8877
226 HLT 0.8875
227 HRZ 0.8871
228 PPF 0.8869
229 POA 0.8869
230 GXE 0.8862
231 WOT 0.8847
232 HHN 0.8836
233 PIH 0.8825
234 ART 0.8810
235 9SB 0.8802
236 TTO 0.8799
237 P7I 0.8797
238 DMI 0.8793
239 HGW 0.8738
240 PEJ 0.8722
241 EFS 0.8662
242 P2D 0.8654
243 280 0.8608
244 3ZQ 0.8524
Ligand no: 2; 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
Ligand no: 3; Ligand: QFJ; Similar ligands found: 115
No: Ligand Similarity coefficient
1 FOM 0.9689
2 E4P 0.9444
3 GPJ 0.9415
4 DHM 0.9400
5 1HS 0.9368
6 IP8 0.9342
7 3PG 0.9336
8 LUQ 0.9333
9 F98 0.9333
10 MF3 0.9326
11 9GB 0.9320
12 NM3 0.9316
13 KPC 0.9285
14 GPF 0.9284
15 4LR 0.9281
16 CCE 0.9254
17 NM2 0.9232
18 DEZ 0.9186
19 2JJ 0.9173
20 PC 0.9172
21 DER 0.9162
22 4TP 0.9155
23 DXP 0.9144
24 HPV 0.9144
25 3YP 0.9123
26 1X4 0.9088
27 GUA 0.9083
28 7OD 0.9071
29 AHN 0.9063
30 11C 0.9053
31 OOG 0.9042
32 TZP 0.9023
33 AG2 0.9010
34 AKG 0.9009
35 0L1 0.9007
36 GLN 0.8981
37 ARG 0.8972
38 OCA 0.8966
39 KPA 0.8960
40 ENV 0.8958
41 S8V 0.8947
42 OGA 0.8945
43 9YT 0.8943
44 ACA 0.8939
45 JFM 0.8930
46 5OY 0.8929
47 GLU 0.8925
48 UN1 0.8925
49 SHV 0.8918
50 4TB 0.8916
51 API 0.8907
52 MZT 0.8906
53 ONL 0.8905
54 ENW 0.8887
55 6HN 0.8883
56 ZGL 0.8872
57 2FM 0.8865
58 OSE 0.8865
59 GGB 0.8862
60 CIR 0.8854
61 2HG 0.8842
62 KDG 0.8837
63 MLZ 0.8831
64 M3L 0.8825
65 DZA 0.8807
66 2IT 0.8805
67 O45 0.8799
68 S2G 0.8793
69 E79 0.8790
70 DGL 0.8787
71 26P 0.8781
72 NPI 0.8781
73 IAR 0.8774
74 DAR 0.8774
75 Q06 0.8773
76 SG3 0.8772
77 MLY 0.8766
78 HMS 0.8745
79 MPH 0.8741
80 JX7 0.8740
81 MHO 0.8733
82 9J6 0.8729
83 GVA 0.8723
84 5DL 0.8717
85 CLT 0.8715
86 7BC 0.8715
87 N9J 0.8711
88 1BN 0.8710
89 NNH 0.8701
90 PML 0.8694
91 5LD 0.8678
92 ILO 0.8670
93 CXP 0.8669
94 SME 0.8668
95 PHE 0.8664
96 PPY 0.8663
97 TIH 0.8659
98 7UC 0.8658
99 GLR 0.8657
100 REL 0.8655
101 TZM 0.8651
102 HGA 0.8649
103 DIR 0.8648
104 2BX 0.8648
105 5XB 0.8641
106 SZ7 0.8640
107 EOU 0.8628
108 EXY 0.8614
109 DXG 0.8578
110 LVD 0.8575
111 AE3 0.8570
112 TYE 0.8560
113 XRX 0.8557
114 GGL 0.8540
115 M6H 0.8519
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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