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Receptor
PDB id Resolution Class Description Source Keywords
2Q6M 1.25 Å EC: 2.4.2.36 CATALYTIC FRAGMENT OF CHOLIX TOXIN FROM VIBRIO CHOLERAE IN C WITH THE PJ34 INHIBITOR VIBRIO CHOLERAE DOMAIN III (C-TERMINAL CATALYTIC DOMAIN) ALPHA-BETA COMPLEX
Ref.: CHOLIX TOXIN, A NOVEL ADP-RIBOSYLATING FACTOR FROM CHOLERAE. J.BIOL.CHEM. V. 283 10671 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P34 A:1001;
A:1002;
Valid;
Valid;
none;
none;
Kd = 0.51 uM
295.336 C17 H17 N3 O2 CN(C)...
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 6 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 6 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 (5)
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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P34; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P34 1 1
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: 387
This union binding pocket(no: 1) in the query (biounit: 3ess.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1LO8 4CA None
2 2A8Y MTA 0.869565
3 1SVM ATP 1.30435
4 6BQC LOP 1.30435
5 4YMZ 13P 1.30435
6 3QXV MTX 1.5873
7 1U1F 183 1.73913
8 5EYW PGA 1.73913
9 2YPI PGA 1.73913
10 1VHW ADN 1.73913
11 1U6R ADP 1.73913
12 2G5C NAD 1.73913
13 2C91 NAP 1.73913
14 5EJ2 NAD 1.73913
15 1U9Q 186 1.86047
16 5OCG 9R5 2.1164
17 2BVN ENX 2.17391
18 5N0O SAM 2.17391
19 3KRB NAP 2.17391
20 1LYX PGA 2.17391
21 5GVH FMN 2.17391
22 2BNE U5P 2.17391
23 1O9J NAD 2.17391
24 4JEJ 1GP 2.17391
25 5JE8 NAD 2.17391
26 1KKR 2AS 2.17391
27 1JIL 485 2.17391
28 1HXD BTN 2.17391
29 5C9P FUC 2.17391
30 6FA4 D1W 2.31214
31 5EWK P34 2.5
32 3SAO DBH 2.5
33 5F7J ADE 2.6087
34 2Q7V FAD 2.6087
35 4NV7 COA 2.6087
36 5H04 NAI 2.6087
37 5N0J FAD 2.6087
38 1XHC FAD 2.6087
39 2GJN NIS 2.6087
40 2GJN FMN 2.6087
41 4M52 M52 2.6087
42 4M52 FAD 2.6087
43 3TAO PGH 2.6087
44 1BZL FAD 2.6087
45 5UAO FAD 2.6087
46 2BP1 NDP 2.6087
47 5C5H 4YB 2.6087
48 6GWR FEW 2.6087
49 3DLA NXX 2.6087
50 2VHJ ADP 2.6087
51 3C3N FMN 2.6087
52 3OIX FMN 2.6087
53 1TLL FMN 2.6087
54 5CSS G3P 2.65487
55 3QH2 3NM 2.71493
56 5TUK FAD 2.94118
57 5NII FAD 3.04348
58 1ZK7 FAD 3.04348
59 6FP4 FAD 3.04348
60 1QD1 FON 3.04348
61 2VDF OCT 3.04348
62 1FL2 FAD 3.04348
63 2RAB FAD 3.04348
64 4YKG FAD 3.04348
65 4IJR NDP 3.04348
66 2XIQ MLC 3.04348
67 4EWN 0VR 3.04348
68 1LQA NDP 3.04348
69 1ODJ GMP 3.04348
70 1QDS PGA 3.04348
71 3LGS ADE 3.04348
72 3LGS SAH 3.04348
73 4BI7 PGA 3.04348
74 4A0M NAD 3.04348
75 3NY4 SMX 3.04348
76 2VJM COA 3.04348
77 4ONA UW1 3.04348
78 4I3V NAD 3.04348
79 5ETJ IM5 3.04348
80 5ECP MET 3.13901
81 5ECP ATP 3.13901
82 5ECP JAA 3.13901
83 1EX7 5GP 3.22581
84 4QRH 0O2 3.33333
85 1Q19 APC 3.47826
86 2YVF NAD 3.47826
87 2YVF FAD 3.47826
88 3ICS FAD 3.47826
89 3ICR FAD 3.47826
90 4ZH7 FUC GAL NAG GAL FUC 3.47826
91 6MJF SAH 3.47826
92 3NJ4 NAD 3.47826
93 3G6K POP 3.47826
94 4Z0G 5GP 3.47826
95 1TDF FAD 3.47826
96 3G6K FAD 3.47826
97 5IFK HPA 3.47826
98 1Q1R FAD 3.47826
99 5A89 FMN 3.47826
100 5A89 ADP 3.47826
101 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 3.47826
102 5F7V GLC GLC GLC GLC 3.47826
103 5UCD NAP 3.47826
104 4Z87 5GP 3.47826
105 3TEG DAH 3.47826
106 3JZ4 NAP 3.47826
107 3KYG 5GP 5GP 3.52423
108 1XUJ BOZ 3.58744
109 4IEN GDP 3.68098
110 4O9S 2RY 3.72093
111 4WVO 3UZ 3.8674
112 2Q0L FAD 3.91304
113 5W75 SUC 3.91304
114 5J60 FAD 3.91304
115 5HXI 5HN 3.91304
116 5HXI FAD 3.91304
117 3NTY 5P3 3.91304
118 5L9O GOP 3.91304
119 3NTY NAP 3.91304
120 1PN4 HDC 3.91304
121 6BSW UDP 3.91304
122 2F6U CIT 3.91304
123 6GEW SFG 3.91304
124 6GEW SAH 3.91304
125 3GMB FAD 3.91304
126 1AFS NAP 3.91304
127 1D9I 00P 3.91304
128 2WE5 ADP 3.91304
129 2Y88 2ER 3.91304
130 1TRD PGH 3.91304
131 1SL3 170 3.91304
132 3H7U NAP 3.91304
133 4BG4 ADP 3.91304
134 1BC5 ACE ASN TRP GLU THR PHE 3.91304
135 3JU6 ANP 3.91304
136 2BTM PGA 3.91304
137 4YJK URA 3.91304
138 2OJW ADP 3.91304
139 4MO4 ACP 3.91304
140 3VCA PRO 3.91304
141 1SBR VIB 3.91304
142 3AB4 LYS 3.93258
143 3AB4 THR 3.93258
144 3TCT 3MI 3.93701
145 2FCR FMN 4.04624
146 6EXO C3E 4.18605
147 2WN6 NDP 4.34783
148 1ZUA TOL 4.34783
149 1ZUA NAP 4.34783
150 1PJS SAH 4.34783
151 3PP0 03Q 4.34783
152 1OX5 1PR 4.34783
153 3CV6 HXS 4.34783
154 4AX9 N5N 4.34783
155 1G2O IMH 4.34783
156 3CV6 NAP 4.34783
157 5J47 6JJ 4.34783
158 3U40 ADN 4.34783
159 1EB1 ZAL PRO MMO 4.34783
160 2PWY SAH 4.34783
161 1VP5 NAP 4.34783
162 4H03 NAD 4.34783
163 1A2C 34H LEU PRJ OAR 4.34783
164 6CC0 EWM 4.34783
165 5ODY 9SK 4.34783
166 1CT9 AMP 4.34783
167 5WS9 AMP 4.34783
168 5EOW FAD 4.34783
169 1PQ7 ARG 4.46429
170 4RT1 C2E 4.46429
171 3FW4 CAQ 4.49438
172 4Z9D NAD 4.57143
173 1UYY BGC BGC 4.58015
174 4MSG 2C6 4.60829
175 5LYH 7B8 4.66321
176 4J3L AJ5 4.78261
177 3KJD 78P 4.78261
178 1G51 AMP 4.78261
179 1PS9 FAD 4.78261
180 3NTD FAD 4.78261
181 3O3R NAP 4.78261
182 3CAQ NDP 4.78261
183 5VAD 91Y 4.78261
184 5VAD PRO 4.78261
185 1VRP ADP 4.78261
186 1K97 ASP 4.78261
187 1K97 CIR 4.78261
188 2P4S DIH 4.78261
189 4WOE ADP 4.78261
190 4I8P NAD 4.78261
191 3EFV NAD 4.78261
192 2BJU IH4 4.78261
193 3JQ3 ADP 4.78261
194 1VMK GUN 4.78261
195 3EUF BAU 4.78261
196 2BKX F6R 4.78261
197 3THR C2F 4.78261
198 5Y8L HUI 4.78261
199 5Y8L NAD 4.78261
200 1G51 AMO 4.78261
201 3A5Z KAA 4.78261
202 4QAR ADE 4.97512
203 6EK3 OUL 4.97738
204 1LSS NAD 5
205 4RR7 A3S 5.14706
206 3QPB URA 5.21739
207 4ITH RCM 5.21739
208 5JWC FAD 5.21739
209 6F4W FMC 5.21739
210 5HW4 SAM 5.21739
211 2YBQ SAH 5.21739
212 2YBQ UP2 5.21739
213 4TWP AXI 5.21739
214 5X1M THG 5.21739
215 5X1M DHB 5.21739
216 1HYH NAD 5.21739
217 3WG6 NDP 5.21739
218 5H4S RAM 5.21739
219 1EP2 ORO 5.21739
220 1EP2 FMN 5.21739
221 5L2Z 70C 5.21739
222 4EUE NAI 5.21739
223 3BJE URA 5.21739
224 6ALW BMJ 5.21739
225 5VL2 9EG 5.30303
226 2F3R G5P 5.31401
227 2FLI DX5 5.45455
228 5Y4R C2E 5.51724
229 5MZY 8EZ 5.64516
230 6BHV DQV 5.65217
231 1EFY BZC 5.65217
232 1A69 FMB 5.65217
233 3KL3 GCU 5.65217
234 4PJT 2YQ 5.65217
235 4J56 FAD 5.65217
236 3ABI NAD 5.65217
237 5KJW 53C 5.65217
238 2NPX FAD 5.65217
239 4ZUL UN1 5.65217
240 4B2Z P5S 5.65217
241 5L13 6ZE 5.65217
242 5TWB FAD 5.65217
243 5W5R PYR 5.65217
244 1VGR COA 5.65217
245 4E1O PLP PVH 5.65217
246 3R77 QLI 5.74163
247 1BVY FMN 5.75916
248 2J9D ADP 5.88235
249 4YC0 5OF 6.08696
250 1JGT CMA 6.08696
251 1JGT APC 6.08696
252 4R3U 3HC 6.08696
253 4R3U 3KK 6.08696
254 3LXD FAD 6.08696
255 3WQT ANP 6.08696
256 5K0A FAD 6.08696
257 1K27 MTM 6.08696
258 2AC7 ADN 6.08696
259 5AZ1 NDP 6.08696
260 1EKO I84 6.08696
261 1EKO NAP 6.08696
262 5F7R GLC GLC 6.08696
263 6MPT C30 6.08696
264 4CTA ATP 6.08696
265 2HQM FAD 6.08696
266 4UUW AMP 6.08696
267 2UZI GTP 6.14035
268 3WCZ NAP 6.16883
269 5WDR GNP 6.43275
270 5VN0 FAD 6.52174
271 4PAB THG 6.52174
272 3NTA FAD 6.52174
273 3NT6 FAD 6.52174
274 3OND NAD 6.52174
275 3OND ADN 6.52174
276 5UL4 SAM 6.52174
277 5JAQ NAI 6.52174
278 2WOX NDP 6.52174
279 5ERR ADP 6.52174
280 4I9B 1KA 6.52174
281 4BR5 ANP 6.52174
282 5YSI NCA 6.57895
283 1V9A SAH 6.69456
284 1KOR ANP 6.95652
285 1KOR ARG 6.95652
286 1KOR SIN 6.95652
287 4UP3 FAD 6.95652
288 3B6R ADP 6.95652
289 6BVE PGA 6.95652
290 3IHG FAD 6.95652
291 3SSO SAH 6.95652
292 6FHO FAD 6.95652
293 5X5U NAD 6.95652
294 5LY3 ADP 6.95652
295 1V59 NAD 6.95652
296 1QD0 RR6 7.03125
297 5TVF CGQ 7.05882
298 5JIC ADP 7.32601
299 3GD4 FAD 7.3913
300 3GD4 NAD 7.3913
301 2WQQ CSF 7.3913
302 3PT9 SAH 7.3913
303 2DT9 THR 7.3913
304 1RO7 CSF 7.3913
305 5ZJ5 NAI 7.40741
306 1OJZ NAD 7.54717
307 4DA6 GA2 7.82609
308 4MOP 2H5 7.82609
309 5FFF NAP 7.82609
310 6B2M COA 7.82609
311 1ZEM NAD 7.82609
312 3LF0 ATP 7.89474
313 3F8D FAD 8.26087
314 4NJH SAM 8.26087
315 4NJH 2K8 8.26087
316 1YNQ NDP 8.26087
317 5F7N NAG GAL FUC FUC A2G 8.33333
318 5F7Y GLC GAL NAG GAL FUC A2G 8.33333
319 6C5F 7L9 8.54701
320 4FXQ G9L 8.69565
321 3B0P FMN 8.69565
322 5TH5 MET 8.69565
323 6F5W KG1 8.69565
324 4TXJ THM 8.69565
325 4FK7 P34 8.73362
326 1OG1 TAD 8.84956
327 5XLY C2E 9.02256
328 2E5A LAQ 9.13043
329 2RDE C2E 9.13043
330 2C5S AMP 9.13043
331 3MJY IJZ 9.13043
332 3MJY FMN 9.13043
333 2YVJ FAD 9.17431
334 2A9K NAD 9.41704
335 1FEC FAD 9.56522
336 3QFS NAP 9.56522
337 4QIJ 1HA 9.56522
338 1B7Y FYA 9.56522
339 1GZF NIR 9.95261
340 1GZF ADP 9.95261
341 1GZF NAD 9.95261
342 1DTP APU 10
343 5BUK FAD 10.4348
344 1COY AND 10.4348
345 1COY FAD 10.4348
346 5AE9 OKO 10.4348
347 3H0L ADP 10.6383
348 4RF7 ARG 10.8696
349 5XIO HFG 10.8696
350 1I1E DM2 10.8696
351 4UUG PXG 11.3043
352 3VRY B43 11.3043
353 4GV4 MEJ 11.7391
354 6DQU GLY ILE ILE ASN THR LEU 11.7391
355 5L9G MO0 11.7391
356 4Y24 TD2 12.3377
357 4ZFL 4NK 12.6087
358 1YP4 ADP 12.6087
359 4CE5 PDG 12.6087
360 3CV7 NAP 13.0435
361 3CV7 C2U 13.0435
362 5EJL C2E 13.0435
363 5Q0F 9FA 13.0435
364 2EC9 24X 13.3333
365 1REQ DCA 13.4783
366 1VBJ NAP 13.5231
367 3DJF BC3 13.5889
368 1LVG 5GP 13.6364
369 2C6Q NDP 13.913
370 5RHN 8BR 13.913
371 2C6Q IMP 13.913
372 3Q87 SAM 14.1176
373 5LX6 78P 14.1361
374 4XSH NAI 14.5251
375 4BUY F37 14.7826
376 1F8G NAD 14.7826
377 3DCM SAM 15.1042
378 1S4M LUM 15.2174
379 4HDQ GNP 15.3846
380 2YCH ATP 15.6522
381 4JTA NAP 16.087
382 5NWD 9C8 16.3265
383 2G30 ALA ALA PHE 16.9565
384 2DKH FAD 16.9565
385 4BVA NDP 16.9565
386 6GBC AMP 17.8261
387 1N07 ADP 22.0859
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