Receptor
PDB id Resolution Class Description Source Keywords
3ESS 1.19 Å EC: 2.4.2.36 CATALYTIC FRAGMENT OF CHOLIX TOXIN FROM VIBRIO CHOLERAE IN C WITH THE 1,8-NAPHTHALIMIDE INHIBITOR VIBRIO CHOLERAE ADP-RIBOSYL TRANSFERASE DOMAIN III (C-TERMINAL CATALYTIC DOALPHA-BETA COMPLEX TOXIN TRANSFERASE TRANSFERASETOXIN
Ref.: YEAST AS A TOOL FOR CHARACTERIZING MONO-ADP-RIBOSYLTRANSFERASE TOXINS FEMS MICROBIOL.LETT. V. 300 97 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
18N A:1;
 Valid;
 none;
 ic50 = 411 nM
197.189 C12 H7 N O2 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ESS 1.19 Å EC: 2.4.2.36 CATALYTIC FRAGMENT OF CHOLIX TOXIN FROM VIBRIO CHOLERAE IN C WITH THE 1,8-NAPHTHALIMIDE INHIBITOR VIBRIO CHOLERAE ADP-RIBOSYL TRANSFERASE DOMAIN III (C-TERMINAL CATALYTIC DOALPHA-BETA COMPLEX TOXIN TRANSFERASE TRANSFERASETOXIN
Ref.: YEAST AS A TOOL FOR CHARACTERIZING MONO-ADP-RIBOSYLTRANSFERASE TOXINS FEMS MICROBIOL.LETT. V. 300 97 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
5 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
6 6EDG - P34 C17 H17 N3 O2 CN(C)CC(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 18N; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 18N 1 1
2 12B 0.512195 0.724138
3 4AN 0.413043 0.83871
Similar Ligands (3D)
Ligand no: 1; Ligand: 18N; Similar ligands found: 333
No: Ligand Similarity coefficient
1 ZVO 0.9805
2 PYQ 0.9578
3 JUG 0.9561
4 G1O 0.9511
5 DPZ 0.9469
6 MAQ 0.9457
7 NTZ 0.9407
8 B60 0.9403
9 CFF 0.9401
10 MT8 0.9360
11 NQ 0.9343
12 6BL 0.9325
13 X8D 0.9318
14 06B 0.9310
15 RXA 0.9306
16 FLV 0.9301
17 VK3 0.9291
18 TEP 0.9287
19 226 0.9284
20 680 0.9270
21 TOF 0.9265
22 2ZQ 0.9252
23 7ZE 0.9244
24 32X 0.9233
25 NDM 0.9223
26 AJV 0.9213
27 GIM 0.9210
28 ISE 0.9200
29 9KT 0.9200
30 BGC 0.9191
31 7B3 0.9184
32 HNQ 0.9183
33 MXX 0.9179
34 LI6 0.9179
35 G3F 0.9178
36 AEZ 0.9168
37 5WX 0.9167
38 37T 0.9161
39 UQ 0.9161
40 PFB 0.9161
41 3WA 0.9160
42 FBG 0.9155
43 HZQ 0.9155
44 5NE 0.9153
45 8XQ 0.9150
46 8S0 0.9148
47 JBQ 0.9144
48 NID 0.9138
49 YSO 0.9134
50 5WY 0.9133
51 7VJ 0.9130
52 CLZ 0.9123
53 DQN 0.9117
54 8CM 0.9112
55 39A 0.9099
56 APZ 0.9092
57 INE 0.9087
58 DHQ 0.9086
59 MVL 0.9084
60 Q7A 0.9082
61 Q77 0.9079
62 0P6 0.9078
63 PHH 0.9062
64 KJY 0.9055
65 5NS 0.9048
66 I6G 0.9042
67 INS 0.9036
68 PCI 0.9031
69 GCS 0.9028
70 495 0.9024
71 GLC 0.9016
72 XHP 0.9014
73 EJZ 0.9011
74 RPQ 0.9010
75 3GQ 0.9010
76 9MG 0.9010
77 GOG 0.9006
78 HTP 0.9004
79 MT0 0.9002
80 MUA 0.9001
81 SRO 0.8999
82 64C 0.8995
83 AKH 0.8994
84 MM2 0.8993
85 FDB 0.8978
86 UNC 0.8976
87 KIF 0.8973
88 IBM 0.8970
89 BEA 0.8970
90 DNA 0.8968
91 HLZ 0.8965
92 Q6T 0.8964
93 44W 0.8959
94 7NI 0.8958
95 HFB 0.8955
96 537 0.8954
97 D07 0.8954
98 B62 0.8951
99 TIY 0.8951
100 PX7 0.8950
101 7VS 0.8946
102 CWS 0.8941
103 OTW 0.8940
104 PXM 0.8939
105 25W 0.8939
106 G6D 0.8937
107 KUF 0.8935
108 H33 0.8935
109 MM6 0.8930
110 3IT 0.8929
111 PE0 0.8929
112 DQU 0.8929
113 0FO 0.8923
114 42C 0.8922
115 JXN 0.8920
116 UAN 0.8919
117 LGC 0.8918
118 GAL 0.8917
119 GCW 0.8916
120 MM1 0.8916
121 LDR 0.8914
122 AZ8 0.8912
123 FOT 0.8911
124 PQ0 0.8904
125 209 0.8902
126 B57 0.8900
127 LZ2 0.8900
128 UFO 0.8896
129 1KP 0.8895
130 N8Y 0.8895
131 GOX 0.8894
132 0N7 0.8891
133 AZ9 0.8890
134 MVN 0.8890
135 9AP 0.8888
136 4KL 0.8885
137 LKA 0.8884
138 4HC 0.8881
139 BNT 0.8880
140 2AK 0.8878
141 PXL 0.8876
142 H5B 0.8875
143 AJ2 0.8874
144 HJP 0.8874
145 R6T 0.8873
146 MM5 0.8872
147 M5K 0.8868
148 MT5 0.8863
149 IJZ 0.8862
150 AQO 0.8862
151 PRF 0.8862
152 HQD 0.8861
153 TBS 0.8860
154 Q24 0.8860
155 KFH 0.8858
156 2KA 0.8854
157 EQT 0.8854
158 DBJ 0.8850
159 XM5 0.8850
160 MEW 0.8848
161 24W 0.8845
162 IBF 0.8841
163 HHR 0.8840
164 6ME 0.8839
165 BDP 0.8837
166 12Q 0.8833
167 2FQ 0.8833
168 F3B 0.8832
169 JXW 0.8831
170 GTZ 0.8830
171 44V 0.8827
172 XXR 0.8824
173 HKD 0.8822
174 QPR 0.8820
175 G12 0.8820
176 TTY 0.8820
177 3Z8 0.8818
178 HQT 0.8816
179 KT7 0.8813
180 KJH 0.8810
181 EXO 0.8810
182 E7R 0.8806
183 3MG 0.8803
184 5Q0 0.8802
185 F5B 0.8800
186 BCF 0.8798
187 ES1 0.8797
188 JPZ 0.8795
189 4YS 0.8794
190 M0Q 0.8793
191 M1H 0.8793
192 SHG 0.8792
193 7W1 0.8790
194 K17 0.8790
195 HQY 0.8789
196 GRE 0.8784
197 SYA 0.8783
198 8MO 0.8783
199 1NP 0.8781
200 3C1 0.8780
201 1SQ 0.8780
202 ZYR 0.8776
203 1XN 0.8776
204 B53 0.8775
205 5QX 0.8774
206 GCB 0.8773
207 HH8 0.8771
208 1X7 0.8770
209 3MA 0.8769
210 ADK 0.8769
211 5SG 0.8768
212 4ME 0.8768
213 K6X 0.8766
214 5IQ 0.8764
215 BBF 0.8764
216 BSP 0.8763
217 FDR 0.8762
218 QX4 0.8761
219 C2U 0.8760
220 NTM 0.8759
221 1LQ 0.8759
222 N5J 0.8757
223 L7T 0.8757
224 PH2 0.8754
225 OA3 0.8749
226 TTL 0.8748
227 KGK 0.8747
228 6F0 0.8746
229 582 0.8741
230 6M1 0.8740
231 Z5P 0.8739
232 28N 0.8739
233 4XH 0.8735
234 M1Q 0.8734
235 JU2 0.8729
236 2ZV 0.8729
237 KIB 0.8725
238 B56 0.8724
239 5RO 0.8724
240 FE DB1 0.8723
241 M6N 0.8721
242 3C2 0.8720
243 GJS 0.8716
244 JKZ 0.8715
245 PHT 0.8715
246 5CL 0.8710
247 39O 0.8708
248 GM7 0.8707
249 ADZ 0.8706
250 3HA 0.8705
251 7B4 0.8705
252 XAN 0.8701
253 4MU 0.8695
254 BPU 0.8694
255 GIO 0.8694
256 J9W 0.8692
257 MO8 0.8691
258 1LM 0.8687
259 EA1 0.8686
260 4VS 0.8685
261 1U6 0.8684
262 MMA 0.8680
263 DRL 0.8679
264 GUN 0.8679
265 QAS 0.8676
266 GCU 0.8676
267 O2A 0.8673
268 0XT 0.8669
269 3RK 0.8666
270 8HC 0.8662
271 BTY 0.8662
272 5VJ 0.8661
273 O72 0.8661
274 JBK 0.8660
275 CTS 0.8660
276 E1K 0.8659
277 3F0 0.8659
278 SKA 0.8658
279 AZA 0.8658
280 K32 0.8655
281 GZ8 0.8653
282 M0W 0.8649
283 3M0 0.8648
284 DBH 0.8648
285 7HQ 0.8648
286 2D0 0.8647
287 DNC 0.8643
288 JBH 0.8642
289 URC 0.8642
290 DIU 0.8642
291 MHK 0.8641
292 VNL 0.8640
293 UEG 0.8640
294 64E 0.8638
295 KLW 0.8636
296 D3M 0.8636
297 QAT 0.8634
298 PEY 0.8630
299 SOR 0.8629
300 141 0.8621
301 6VD 0.8614
302 9DG 0.8613
303 Q71 0.8610
304 IGA 0.8610
305 X09 0.8610
306 AIN 0.8610
307 CFP 0.8609
308 290 0.8607
309 CB1 0.8606
310 DIN 0.8603
311 86J 0.8600
312 I1N 0.8597
313 A7W 0.8597
314 XAZ 0.8595
315 GCV 0.8594
316 SXS 0.8594
317 X05 0.8590
318 YQA 0.8588
319 K22 0.8584
320 M1A 0.8582
321 RH1 0.8572
322 A2F 0.8570
323 I3A 0.8561
324 MRW 0.8553
325 ICO 0.8550
326 GTQ 0.8546
327 DX4 0.8545
328 5RG 0.8544
329 ISN 0.8540
330 FBT 0.8540
331 PBR 0.8536
332 LSA 0.8530
333 MBG 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ESS; Ligand: 18N; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 3ess.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 3.04348
2 6W65 T9D 3.04348
3 4MSG 2C6 4.60829
4 4MSG 2C6 4.60829
5 3KJD 78P 4.78261
6 4PJT 2YQ 5.65217
7 6A84 9SU 16.6667
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