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Receptor
PDB id Resolution Class Description Source Keywords
4FK7 1.78 Å EC: 2.4.2.- CRYSTAL STRUCTURE OF CERTHRAX CATALYTIC DOMAIN BACILLUS CEREUS MONO-ADP-RIBOSYLTRANSFERASE TRANSFERASE TRANSFERASE-TRANSFINHIBITOR COMPLEXSTRUCTURAL GENOMICS CONSORTIUM SGC TRANTRANSFERASE INHIBITOR COMPLEX
Ref.: CERTHRAX TOXIN, AN ANTHRAX-RELATED ADP-RIBOSYLTRANS FROM BACILLUS CEREUS. J.BIOL.CHEM. V. 287 41089 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1002;
Invalid;
none;
submit data
35.453 Cl [Cl-]
P34 A:1001;
Valid;
none;
Kd = 5.8 uM
295.336 C17 H17 N3 O2 CN(C)...
UNX A:1003;
A:1004;
A:1005;
A:1006;
A:1007;
A:1008;
A:1009;
A:1010;
A:1011;
A:1012;
A:1013;
A:1014;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
n/a X *
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FK7 1.78 Å EC: 2.4.2.- CRYSTAL STRUCTURE OF CERTHRAX CATALYTIC DOMAIN BACILLUS CEREUS MONO-ADP-RIBOSYLTRANSFERASE TRANSFERASE TRANSFERASE-TRANSFINHIBITOR COMPLEXSTRUCTURAL GENOMICS CONSORTIUM SGC TRANTRANSFERASE INHIBITOR COMPLEX
Ref.: CERTHRAX TOXIN, AN ANTHRAX-RELATED ADP-RIBOSYLTRANS FROM BACILLUS CEREUS. J.BIOL.CHEM. V. 287 41089 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4FK7 Kd = 5.8 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4FK7 Kd = 5.8 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4FK7 Kd = 5.8 uM 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 : 4FK7; Ligand: P34; Similar sites found with APoc: 362
This union binding pocket(no: 1) in the query (biounit: 4fk7.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4R2M ANP None
2 6E2B PT7 None
3 5AHW CMP None
4 2G30 ALA ALA PHE 1.31004
5 3APT FAD 1.31004
6 1YWQ FMN 1.5
7 1ODJ GMP 1.74672
8 1U1F 183 1.74672
9 2F6U CIT 1.74672
10 3LF0 ATP 1.75439
11 3EWR APR 1.78571
12 2GC0 PAN 2.12766
13 6BQC LOP 2.18341
14 5ETJ IM5 2.18341
15 5MZI FYK 2.18341
16 5MZI FAD 2.18341
17 1A69 FMB 2.18341
18 5XWV NDP 2.18341
19 5NTD BES 2.18341
20 5EJL C2E 2.18341
21 1VHW ADN 2.18341
22 2A0W DIH 2.18341
23 3QPB URA 2.18341
24 2WE5 ADP 2.18341
25 4ZFL 4NK 2.18341
26 1Q23 FUA 2.28311
27 1PZG A3D 2.41692
28 4WKC BIG 2.62009
29 3EUF BAU 2.62009
30 1P9P SAH 2.62009
31 6AYR BIG 2.62009
32 4CNK FAD 2.62009
33 2A8Y MTA 2.62009
34 1J5P NAD 2.62009
35 1VJ7 GPX 2.62009
36 2HK9 NAP 2.62009
37 1G2O IMH 2.62009
38 3NTD FAD 2.62009
39 3NT6 FAD 2.62009
40 3NTA FAD 2.62009
41 3KVY URA 2.62009
42 3VZ3 NAP 2.62009
43 3FUU ADN 2.62009
44 1AFS NAP 2.62009
45 4ZLA BES 2.62009
46 5LY1 PPI 2.62009
47 3IX9 MTX 2.63158
48 3HGM ATP 2.72109
49 3CBC DBS 3.0303
50 5N0O SAM 3.05677
51 1CT9 AMP 3.05677
52 1JGT APC 3.05677
53 1YP4 ADP 3.05677
54 1JGT CMA 3.05677
55 5YU3 NAD 3.05677
56 5YU3 PRO 3.05677
57 2AC7 ADN 3.05677
58 2CWH NDP 3.05677
59 2CWH PYC 3.05677
60 1QD1 FON 3.05677
61 3L9W FMN 3.05677
62 2VHA GLU 3.05677
63 3SSO SAH 3.05677
64 5Z21 NAI 3.05677
65 2A92 NAI 3.05677
66 2OQ2 A3P 3.05677
67 4I53 1C1 3.05677
68 3LU1 NAD 3.05677
69 4K5S FAD 3.05677
70 6EK3 OUL 3.16742
71 4Y24 TD2 3.24675
72 3FW4 CAQ 3.37079
73 3ANP DAO 3.43137
74 3ANP DCC 3.43137
75 2B3D FAD 3.43137
76 5XDT MB3 3.49345
77 4CNE SAH 3.49345
78 2C5S AMP 3.49345
79 1IYE PGU 3.49345
80 3QVP FAD 3.49345
81 3VSE SAH 3.49345
82 4M73 M72 3.49345
83 4M73 SAH 3.49345
84 3ICS FAD 3.49345
85 4L1F FAD 3.49345
86 3JQ3 ADP 3.49345
87 3DJF BC3 3.49345
88 3WLE NAD 3.49345
89 1YS4 NAP 3.49345
90 4USR FAD 3.49345
91 3EFV NAD 3.49345
92 5N5D SAM 3.53982
93 5ZW3 SAH 3.55556
94 1LSS NAD 3.57143
95 3SJU NDP 3.58423
96 5MHB PBG 3.7037
97 1XK9 P34 3.72093
98 5ZZ6 NAD 3.84615
99 4R81 FMN 3.8835
100 4USI ATP 3.8961
101 1TOX NAD 3.93013
102 1EFY BZC 3.93013
103 2BVN ENX 3.93013
104 4YJK URA 3.93013
105 2AQJ TRP 3.93013
106 2AQJ FAD 3.93013
107 1ZOS MTM 3.93013
108 2PWY SAH 3.93013
109 4BMX ADE 3.93013
110 4L2I FAD 3.93013
111 1EK6 UPG 3.93013
112 1EK6 NAI 3.93013
113 1PN4 HDC 3.93013
114 5IE3 AMP 3.93013
115 5IE3 OXD 3.93013
116 1Q19 APC 3.93013
117 3DAA PDD 3.93013
118 4UUG PXG 3.93013
119 3HB5 NAP 3.93013
120 2GVC FAD 3.93013
121 5MRH Q9Z 3.93013
122 1SVM ATP 3.93013
123 1VQW FAD 3.93013
124 1VB3 KPA 3.93013
125 4ZUL UN1 3.93013
126 1BUC FAD 3.93013
127 2OJW ADP 3.93013
128 4A0M NAD 3.93013
129 2P4S DIH 3.93013
130 4YQE FMN 4.06091
131 4YQE PLQ 4.06091
132 3KJD 78P 4.07609
133 1V2X SAM 4.12371
134 2VZZ SCA 4.12844
135 1V3S ATP 4.31034
136 4WKB TDI 4.36681
137 3LGS SAH 4.36681
138 3LGS ADE 4.36681
139 4CE5 PDG 4.36681
140 1Z34 2FD 4.36681
141 3G6K POP 4.36681
142 3G6K FAD 4.36681
143 4EUE NAI 4.36681
144 4BG4 ADP 4.36681
145 1M15 ADP 4.36681
146 1M15 ARG 4.36681
147 5YB7 FAD 4.36681
148 1LAN LEU 4.36681
149 5UAO FAD 4.36681
150 3MB5 SAM 4.36681
151 5YB7 ORN 4.36681
152 1EQ2 NAP 4.36681
153 5LKC FUC GLA A2G 4.36681
154 3QH2 3NM 4.52489
155 4NU0 AP5 4.60829
156 4BUY F37 4.80349
157 2XIQ MLC 4.80349
158 5MSO NAP 4.80349
159 4ZH7 FUC GAL NAG GAL FUC 4.80349
160 4ZRN UPG 4.80349
161 4ZRN NAD 4.80349
162 5X1M DHB 4.80349
163 4JWH SAH 4.80349
164 4USQ FAD 4.80349
165 5X1M THG 4.80349
166 5F7N NAG GAL FUC FUC A2G 4.80349
167 1I1E DM2 4.80349
168 5F7Y GLC GAL NAG GAL FUC A2G 4.80349
169 3VKX T3 4.80349
170 1F8G NAD 4.80349
171 1X7D NAD 4.80349
172 1X7D ORN 4.80349
173 1RM0 NAI 4.80349
174 2X06 NAD 4.80349
175 5J47 6JJ 4.80349
176 1UKW FAD 4.80349
177 1OG1 TAD 4.86726
178 2RNF UM3 5
179 4MSG 2C6 5.06912
180 4Z9D NAD 5.14286
181 4J3L AJ5 5.2381
182 3P0F BAU 5.24017
183 1GY8 NAD 5.24017
184 1NW4 IMH 5.24017
185 1E1M FAD 5.24017
186 1E1M NAP 5.24017
187 1KOR ARG 5.24017
188 1KOR SIN 5.24017
189 1KOR ANP 5.24017
190 4ITH RCM 5.24017
191 4GLJ RHB 5.24017
192 1C1X HFA 5.24017
193 4PZ2 NAD 5.24017
194 4B2Z P5S 5.24017
195 3A3B FMN 5.26316
196 4QAR ADE 5.47264
197 4NBI D3Y 5.4878
198 4DA6 GA2 5.5336
199 5N2D 8J8 5.55556
200 3T31 FAD 5.67686
201 3T31 DCQ 5.67686
202 2WET FAD 5.67686
203 4ZCC FAD 5.67686
204 4ZCC NAI 5.67686
205 1ORR NAD 5.67686
206 1Z45 NAD 5.67686
207 1X87 NAD 5.67686
208 5MW4 5JU 5.67686
209 3RFA SAM 5.67686
210 5K3W PLP 5.67686
211 2QBU SAH 5.67686
212 4EWN 0VR 5.67686
213 3CQL NAG 5.67686
214 2A5F NAD 5.69948
215 3EM0 CHD 5.7971
216 5YSI NCA 5.92105
217 1SBR VIB 6
218 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 6
219 1JNR FAD 6
220 5VL2 9EG 6.06061
221 1T9D FAD 6.11354
222 1JE1 GMP 6.11354
223 1IIM TTP 6.11354
224 5WKC FAD 6.11354
225 1XHC FAD 6.11354
226 3C6K MTA 6.11354
227 3C6K SPD 6.11354
228 2IVF MD1 6.11354
229 4CQM NAP 6.11354
230 5F7J ADE 6.11354
231 1B8U NAD 6.11354
232 3TAY MN0 6.13497
233 1E6E FAD 6.25
234 5NIU 8YZ 6.25
235 5N2F 8HW 6.45161
236 5EWK P34 6.5
237 4GV4 MEJ 6.55022
238 6MJF SAH 6.55022
239 1JG3 ADN 6.55022
240 2ART LPA AMP 6.55022
241 3TW1 AHN 6.55022
242 4YBN FAD 6.69643
243 2J9D ADP 6.72269
244 2J9C ATP 6.72269
245 2J9D AMP 6.72269
246 1MJH ATP 6.79012
247 2FKA BEF 6.97674
248 4MCC 21X 6.9869
249 6DNT NAD 6.9869
250 1EFV FAD 6.9869
251 1EFV AMP 6.9869
252 5CAE SIN 6.9869
253 5W75 SUC 6.9869
254 6C1S EFV 6.9869
255 1JXZ BCA 6.9869
256 2NU8 COA 7.42358
257 5TBS ADE 7.42358
258 3S5W FAD 7.42358
259 1BC5 ACE ASN TRP GLU THR PHE 7.42358
260 5ZI2 ADP 7.42358
261 1K0E TRP 7.42358
262 3NCQ ATP 7.56302
263 3BBH SFG 7.80488
264 5VM0 9EG 7.8125
265 6GEW SFG 7.86026
266 6GEW SAH 7.86026
267 2O07 SPD 7.86026
268 2O07 MTA 7.86026
269 2Y4O DLL 7.86026
270 3JU6 ANP 7.86026
271 4MP8 NAD 7.86026
272 4MP8 MLI 7.86026
273 5TVA AMP 7.86026
274 4CNG SAH 7.86026
275 5TV6 PML 7.86026
276 5U3F 7TS 7.86026
277 1DTP APU 7.89474
278 6EMU SAM 8.12183
279 4FFS BIG 8.29694
280 1K27 MTM 8.29694
281 4RF7 ARG 8.29694
282 5X8G S0N 8.29694
283 2OYS FMN 8.67769
284 3ESS 18N 8.73362
285 4R3U 3HC 8.73362
286 4R3U 3KK 8.73362
287 3AB1 FAD 8.73362
288 2WSI FAD 8.73362
289 4JNA FAD 8.73362
290 5KKA 6V0 8.73362
291 1N9G NAP 8.73362
292 1USF NAP 8.98876
293 4PJT 2YQ 9.17031
294 3GGO NAI 9.17031
295 3GGO ENO 9.17031
296 5UL4 SAM 9.17031
297 5LX6 78P 9.42408
298 3B82 NAD 9.60699
299 1O97 AMP 9.60699
300 1O97 FAD 9.60699
301 1O94 AMP 9.60699
302 6F4W FMC 9.60699
303 2RCU BUJ 9.60699
304 2YY8 SAM 9.95025
305 2YY8 MTA 9.95025
306 1MXI SAH 10
307 3Q9O NAD 10.0437
308 5ERG SAM 10.0437
309 3PD2 A3S 10.2041
310 1G51 AMP 10.4803
311 3U40 ADN 10.4803
312 4P8K FAD 10.4803
313 4P8K 38C 10.4803
314 4GLL NAD 10.4803
315 1K97 ASP 10.4803
316 1K97 CIR 10.4803
317 1HXD BTN 10.4803
318 3VYW SAM 10.4803
319 1REQ DCA 10.917
320 3BL6 FMC 10.917
321 1VL0 NAI 10.917
322 4YSX FAD 11.3537
323 1B8O IMH 11.3537
324 2ZPT A3P 11.7904
325 1CER NAD 12.0846
326 2ICK DMA 12.2271
327 5O1I 9GH 12.3288
328 5ZJ5 NAI 12.3457
329 5LYH 7B8 12.4352
330 4PAB THG 12.6638
331 4K2G 1OQ 12.9412
332 6GAS FAD 13.1004
333 3N5B ADP 13.3929
334 1N07 ADP 13.4969
335 1N07 FMN 13.4969
336 2FUE M1P 13.5371
337 4B0T ADP 13.9738
338 1UP7 NAD 14.4105
339 6BHV DQV 14.7601
340 5GSN FAD 14.8472
341 4I3V NAD 14.8472
342 4TXJ THM 15.7205
343 4IEN GDP 15.9509
344 1EWJ BLM 17.4603
345 5NWD 9C8 18.3673
346 5L95 AMP 18.75
347 4RR7 A3S 19.1176
348 5HW4 SAM 19.214
349 4MOP 2H5 20.0873
350 1PVC ILE SER GLU VAL 22.0588
351 3HDY GDU 22.2707
352 3HDY FAD 22.2707
353 3HDY FDA 22.2707
354 4WOE ADP 22.2707
355 3H0L ADP 22.3404
356 5O3Q CMP 23.3333
357 5CSS G3P 23.4513
358 4YC0 5OF 33.1878
359 2WN6 NDP 42.3581
360 4H03 NAD 44.1048
361 1OJZ NAD 44.3396
362 5H04 NAI 44.9782
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