Receptor
PDB id Resolution Class Description Source Keywords
4A2B 1.8 Å NON-ENZYME: CELL_CYCLE THERMOTOGA MARITIMA FTSA WITH ATP GAMMA S THERMOTOGA MARITIMA CELL CYCLE ACTIN-LIKE FILAMENT
Ref.: FTSA FORMS ACTIN-LIKE PROTOFILAMENTS EMBO J. V. 31 2249 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AGS A:1393;
Valid;
none;
submit data
523.247 C10 H16 N5 O12 P3 S c1nc(...
MG A:1394;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A2B 1.8 Å NON-ENZYME: CELL_CYCLE THERMOTOGA MARITIMA FTSA WITH ATP GAMMA S THERMOTOGA MARITIMA CELL CYCLE ACTIN-LIKE FILAMENT
Ref.: FTSA FORMS ACTIN-LIKE PROTOFILAMENTS EMBO J. V. 31 2249 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4A2B - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4A2B - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4A2B - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AGS; Similar ligands found: 456
No: Ligand ECFP6 Tc MDL keys Tc
1 AGS 1 1
2 SAP 1 1
3 BA3 0.887324 0.92
4 B4P 0.875 0.92
5 AP5 0.875 0.92
6 A2D 0.859155 0.92
7 HEJ 0.84 0.945946
8 ATP 0.84 0.945946
9 5FA 0.828947 0.945946
10 AQP 0.828947 0.945946
11 AN2 0.813333 0.933333
12 ADP 0.8 0.945946
13 AT4 0.789474 0.986486
14 APR 0.782051 0.92
15 AR6 0.782051 0.92
16 M33 0.779221 0.907895
17 AD9 0.772152 0.921053
18 ACP 0.769231 0.921053
19 HQG 0.759036 0.933333
20 SRA 0.756757 0.972973
21 A22 0.75 0.933333
22 50T 0.746835 0.907895
23 A 0.743243 0.918919
24 AMP 0.743243 0.918919
25 CA0 0.734177 0.896104
26 ADX 0.734177 0.9
27 ADQ 0.732558 0.896104
28 ACQ 0.731707 0.921053
29 ANP 0.731707 0.921053
30 25L 0.730337 0.933333
31 6YZ 0.72619 0.921053
32 KG4 0.725 0.896104
33 PRX 0.716049 0.848101
34 9X8 0.715909 0.947368
35 OAD 0.715909 0.896104
36 45A 0.714286 0.87013
37 ABM 0.714286 0.87013
38 ATF 0.714286 0.909091
39 AP2 0.696203 0.909091
40 A12 0.696203 0.909091
41 A1R 0.693182 0.8625
42 A3R 0.693182 0.8625
43 T99 0.690476 0.986486
44 TAT 0.690476 0.986486
45 5AL 0.682353 0.883117
46 8LE 0.682353 0.85
47 25A 0.681818 0.92
48 3OD 0.681319 0.896104
49 ADP MG 0.679012 0.893333
50 APC 0.674699 0.909091
51 AU1 0.670732 0.921053
52 APC MG 0.666667 0.87013
53 SRP 0.666667 0.860759
54 8LH 0.666667 0.860759
55 G3A 0.65625 0.875
56 4AD 0.655556 0.873418
57 8LQ 0.651685 0.860759
58 AFH 0.649485 0.841463
59 G5P 0.649485 0.875
60 00A 0.648352 0.839506
61 ATP MG 0.647059 0.893333
62 RBY 0.647059 0.884615
63 ADV 0.647059 0.884615
64 ADP PO3 0.647059 0.893333
65 BIS 0.645161 0.886076
66 OOB 0.644444 0.883117
67 OZV 0.644444 0.92
68 8QN 0.644444 0.883117
69 5SV 0.644444 0.807229
70 GTA 0.642857 0.843373
71 PAJ 0.637363 0.841463
72 AMO 0.637363 0.884615
73 ITT 0.630952 0.893333
74 AHX 0.630435 0.851852
75 DLL 0.630435 0.883117
76 VO4 ADP 0.629214 0.883117
77 ADP VO4 0.629214 0.883117
78 NB8 0.62766 0.851852
79 UP5 0.623762 0.873418
80 3UK 0.623656 0.871795
81 SON 0.619048 0.884615
82 ALF ADP 0.617977 0.82716
83 ADP ALF 0.617977 0.82716
84 OMR 0.617647 0.811765
85 PR8 0.617021 0.809524
86 B5V 0.617021 0.860759
87 WAQ 0.617021 0.839506
88 LAD 0.617021 0.819277
89 MAP 0.615385 0.897436
90 DAL AMP 0.615385 0.858974
91 GAP 0.613636 0.848101
92 LMS 0.6125 0.853659
93 7D4 0.611765 0.858974
94 TXA 0.610526 0.884615
95 PTJ 0.610526 0.851852
96 ME8 0.610526 0.821429
97 FYA 0.610526 0.858974
98 1ZZ 0.610526 0.8
99 DQV 0.61 0.907895
100 ATR 0.609195 0.918919
101 PAP 0.609195 0.932432
102 6V0 0.607843 0.851852
103 NAX 0.607843 0.831325
104 NAI 0.607843 0.8625
105 ADP BMA 0.606383 0.871795
106 A4P 0.605769 0.804598
107 A2R 0.604396 0.933333
108 ADN 0.60274 0.8
109 RAB 0.60274 0.8
110 XYA 0.60274 0.8
111 48N 0.598039 0.851852
112 9SN 0.597938 0.829268
113 139 0.59434 0.831325
114 T5A 0.59434 0.802326
115 TXD 0.592233 0.8625
116 NXX 0.592233 0.884615
117 DND 0.592233 0.884615
118 B5M 0.591837 0.85
119 YAP 0.591837 0.85
120 B5Y 0.591837 0.85
121 FA5 0.591837 0.860759
122 9ZA 0.591398 0.8625
123 9ZD 0.591398 0.8625
124 TXE 0.586538 0.8625
125 XAH 0.585859 0.8
126 JSQ 0.58427 0.897436
127 HFD 0.58427 0.897436
128 GA7 0.584158 0.860759
129 A A 0.583333 0.894737
130 AP0 0.580952 0.851852
131 4UV 0.58 0.85
132 2A5 0.579545 0.871795
133 AOC 0.578313 0.779221
134 COD 0.577982 0.795455
135 A3P 0.576471 0.918919
136 ATP A A A 0.575758 0.881579
137 ATP A 0.575758 0.881579
138 CNA 0.574074 0.884615
139 LAQ 0.572816 0.865854
140 5AS 0.569767 0.804598
141 4UU 0.568627 0.85
142 YLP 0.567308 0.781609
143 4TC 0.566038 0.851852
144 UPA 0.566038 0.8625
145 YLB 0.566038 0.781609
146 5N5 0.565789 0.776316
147 ADJ 0.564815 0.811765
148 7D3 0.564706 0.858974
149 3AM 0.560976 0.88
150 5CD 0.558442 0.763158
151 A4D 0.558442 0.8
152 A2P 0.55814 0.905405
153 NA7 0.556701 0.909091
154 F2R 0.554545 0.823529
155 PPS 0.554348 0.9
156 H1Q 0.550562 0.857143
157 G5A 0.549451 0.804598
158 GSP 0.547368 0.924051
159 4UW 0.54717 0.819277
160 JB6 0.545455 0.910256
161 3AT 0.543478 0.92
162 TYM 0.542056 0.860759
163 MYR AMP 0.54 0.77907
164 80F 0.539823 0.845238
165 AR6 AR6 0.538462 0.87013
166 EP4 0.5375 0.716049
167 YLC 0.537037 0.8
168 7D5 0.536585 0.833333
169 NAD 0.535714 0.883117
170 TYR AMP 0.533981 0.82716
171 DTA 0.530864 0.792208
172 M2T 0.530864 0.719512
173 3DH 0.53012 0.75641
174 2AM 0.53012 0.893333
175 AHZ 0.528302 0.821429
176 IOT 0.527273 0.793103
177 DTP 0.526882 0.858974
178 A3D 0.526316 0.871795
179 SSA 0.526316 0.825581
180 MTA 0.52439 0.75641
181 ARG AMP 0.52381 0.790698
182 YLA 0.522523 0.781609
183 BTX 0.522124 0.845238
184 6AD 0.521277 0.911392
185 AMP DBH 0.519231 0.848101
186 TAD 0.518868 0.8875
187 AYB 0.517857 0.772727
188 BT5 0.517544 0.835294
189 A5A 0.515789 0.833333
190 TSB 0.515464 0.845238
191 OVE 0.511628 0.933333
192 6RE 0.511628 0.722892
193 7DT 0.51087 0.932432
194 V3L 0.510638 0.92
195 AVV 0.510204 0.851852
196 7MD 0.509434 0.821429
197 LPA AMP 0.509259 0.843373
198 0WD 0.508772 0.875
199 NAE 0.508475 0.85
200 VMS 0.505155 0.813953
201 52H 0.505155 0.804598
202 54H 0.505155 0.813953
203 NO7 0.505155 0.884615
204 NSS 0.50505 0.825581
205 NAQ 0.504202 0.829268
206 EAD 0.504132 0.831325
207 FB0 0.504 0.769231
208 53H 0.5 0.804598
209 AV2 0.5 0.87013
210 5CA 0.5 0.825581
211 RGT 0.5 0.909091
212 IMO 0.5 0.88
213 A3N 0.5 0.746835
214 NJP 0.5 0.897436
215 8X1 0.5 0.777778
216 J7C 0.5 0.731707
217 ZAS 0.5 0.728395
218 ARU 0.5 0.819277
219 M24 0.5 0.809524
220 AF3 ADP 3PG 0.5 0.797619
221 ZID 0.5 0.871795
222 NVA LMS 0.5 0.777778
223 NDP 0.495575 0.875
224 NPW 0.495575 0.843373
225 LEU LMS 0.49505 0.777778
226 DDS 0.494737 0.833333
227 6MZ 0.494382 0.881579
228 S4M 0.494382 0.655556
229 6FA 0.492188 0.802326
230 DZD 0.491379 0.841463
231 NZQ 0.491228 0.864198
232 P5A 0.490196 0.769231
233 LSS 0.49 0.786517
234 DSZ 0.49 0.825581
235 MAO 0.488889 0.724138
236 DSH 0.488636 0.710843
237 P1H 0.488 0.811765
238 N0B 0.487603 0.781609
239 YLY 0.487395 0.772727
240 ODP 0.486957 0.864198
241 8PZ 0.485714 0.825581
242 9K8 0.485437 0.758242
243 SFD 0.484615 0.776596
244 FAS 0.484615 0.811765
245 FAD 0.484615 0.811765
246 FDA 0.484375 0.795455
247 DAT 0.483871 0.858974
248 5X8 0.483871 0.746835
249 NAJ PZO 0.483051 0.807229
250 G A A A 0.482759 0.829268
251 7MC 0.482143 0.802326
252 62F 0.481203 0.821429
253 LQJ 0.481132 0.87013
254 PO4 PO4 A A A A PO4 0.480392 0.855263
255 TXP 0.478261 0.875
256 7DD 0.478261 0.932432
257 GJV 0.477778 0.714286
258 NDE 0.47619 0.884615
259 GSU 0.475728 0.804598
260 KAA 0.475728 0.777778
261 5AD 0.474359 0.706667
262 A3G 0.47191 0.759494
263 U A 0.470588 0.8625
264 AMP NAD 0.470085 0.858974
265 XNP 0.470085 0.831325
266 A G 0.470085 0.839506
267 4TA 0.470085 0.770115
268 GP3 0.46875 0.875
269 NDC 0.46875 0.829268
270 6C6 0.46875 0.8375
271 7D7 0.468354 0.705128
272 SFG 0.468085 0.7125
273 YSA 0.46729 0.804598
274 NAJ PYZ 0.467213 0.770115
275 FAY 0.466667 0.821429
276 ETB 0.466667 0.795455
277 DCA 0.466667 0.786517
278 U A G G 0.466102 0.839506
279 A A A 0.466019 0.858974
280 128 0.464286 0.741573
281 RFL 0.463235 0.784091
282 PUA 0.46281 0.841463
283 A7D 0.462366 0.759494
284 FNK 0.459259 0.769231
285 0T1 0.459016 0.786517
286 COA 0.459016 0.806818
287 7C5 0.458716 0.777778
288 SA8 0.458333 0.674419
289 A5D 0.458333 0.792208
290 MHZ 0.457447 0.666667
291 71V 0.456522 0.910256
292 8Q2 0.45614 0.797753
293 NEC 0.455556 0.708861
294 GGZ 0.455446 0.851852
295 B1U 0.453704 0.76087
296 SAH 0.453608 0.728395
297 SAI 0.453608 0.698795
298 Y3J 0.451219 0.688312
299 GEK 0.45098 0.722892
300 AS 0.450549 0.884615
301 4YB 0.45045 0.786517
302 SMM 0.45 0.674157
303 GTP 0.45 0.873418
304 6IA 0.44898 0.797619
305 SAM 0.44898 0.678161
306 30N 0.448 0.776596
307 COS 0.448 0.808989
308 AMX 0.448 0.795455
309 CAO 0.448 0.8
310 TAP 0.448 0.935065
311 J4G 0.447619 0.873418
312 SCO 0.444444 0.786517
313 AAT 0.444444 0.714286
314 CMX 0.444444 0.786517
315 EEM 0.444444 0.659091
316 P5F 0.443662 0.786517
317 KOY 0.442478 0.7625
318 PGS 0.442105 0.910256
319 ACO 0.440945 0.8
320 FCX 0.440945 0.76087
321 FAM 0.440945 0.769231
322 NAP 0.44 0.896104
323 2SA 0.44 0.884615
324 HDV 0.44 0.848101
325 9JJ 0.439716 0.821429
326 A U 0.439655 0.82716
327 APU 0.439655 0.85
328 DA 0.43956 0.833333
329 D5M 0.43956 0.833333
330 HAX 0.4375 0.769231
331 Z5A 0.436508 0.744444
332 1DG 0.436508 0.875
333 DG1 0.436508 0.875
334 V1N 0.436364 0.87013
335 S7M 0.435644 0.678161
336 2MC 0.435115 0.774194
337 WSA 0.434783 0.813953
338 649 0.434783 0.769231
339 AAM 0.434783 0.918919
340 3KK 0.434109 0.808989
341 FYN 0.434109 0.806818
342 NMN AMP PO4 0.433333 0.82716
343 7L1 0.433071 0.8
344 NA0 0.433071 0.884615
345 AMZ 0.431818 0.868421
346 C2R 0.431818 0.857143
347 A3S 0.431579 0.769231
348 SOP 0.430769 0.788889
349 COK 0.430769 0.808989
350 OXK 0.430769 0.808989
351 KGP 0.430769 0.770833
352 MCD 0.430769 0.769231
353 YZS 0.430769 0.770833
354 CA6 0.430769 0.752577
355 GNH 0.43 0.8625
356 62X 0.428571 0.637363
357 N6P 0.428571 0.866667
358 101 0.428571 0.833333
359 NVA 2AD 0.428571 0.722892
360 F2N 0.427586 0.777778
361 CO6 0.427481 0.808989
362 1VU 0.427481 0.8
363 CMC 0.427481 0.788889
364 NMX 0.427481 0.729167
365 GDC 0.427273 0.841463
366 GDD 0.427273 0.841463
367 GKE 0.427273 0.841463
368 SCA 0.425373 0.808989
369 9BG 0.425 0.851852
370 FA9 0.424658 0.823529
371 K15 0.424528 0.651685
372 A6D 0.424528 0.729412
373 CAJ 0.424242 0.769231
374 SCD 0.424242 0.786517
375 N5O 0.423913 0.725
376 AIR 0.423529 0.853333
377 6K6 0.423077 0.881579
378 A3T 0.42268 0.779221
379 NIA 0.422222 0.783133
380 KGA 0.422222 0.714286
381 NHD 0.421488 0.858974
382 BCO 0.421053 0.808989
383 IVC 0.421053 0.818182
384 MLC 0.421053 0.808989
385 A1S 0.421053 0.788889
386 KGJ 0.421053 0.721649
387 3HC 0.421053 0.818182
388 12D 0.421053 0.75
389 1HE 0.421053 0.791209
390 1CZ 0.42029 0.820225
391 GDP 0.42 0.873418
392 0UM 0.419048 0.666667
393 COO 0.41791 0.808989
394 SO5 0.41791 0.762887
395 LCV 0.41791 0.762887
396 MCA 0.41791 0.8
397 CAA 0.41791 0.818182
398 YE1 0.41791 0.777778
399 G1R 0.417476 0.8625
400 GCP 0.417476 0.851852
401 OZP 0.417391 0.694118
402 SXZ 0.416667 0.697674
403 N5A 0.414894 0.7
404 YXS 0.414815 0.770833
405 YXR 0.414815 0.770833
406 MC4 0.414815 0.765957
407 2CP 0.414815 0.78022
408 ZDA 0.414141 0.820513
409 KB1 0.412844 0.666667
410 3AD 0.411765 0.763158
411 COW 0.411765 0.8
412 IRC 0.411765 0.818182
413 2KQ 0.411765 0.791209
414 3CP 0.411765 0.788889
415 COF 0.411765 0.771739
416 CA8 0.411765 0.770833
417 HGG 0.411765 0.808989
418 1GZ 0.411765 0.8
419 BYC 0.411765 0.808989
420 MGP 0.411765 0.841463
421 KFV 0.411765 0.742268
422 N01 0.41129 0.858974
423 A C A C 0.41129 0.807229
424 S8M 0.409524 0.743902
425 COA FLC 0.409449 0.775281
426 BCA 0.408759 0.8
427 4CA 0.408759 0.78022
428 FAQ 0.408759 0.808989
429 7RP 0.408602 0.878378
430 2VA 0.408163 0.759494
431 6G0 0.407767 0.841463
432 CO7 0.407407 0.808989
433 26A 0.406977 0.725
434 QQX 0.406593 0.857143
435 GRA 0.405797 0.808989
436 HXC 0.405797 0.791209
437 7RA 0.404255 0.906667
438 FAI 0.404255 0.868421
439 GPG 0.40367 0.864198
440 TGC 0.402878 0.8
441 ACK 0.402174 0.815789
442 RP1 0.402174 0.894737
443 SP1 0.402174 0.894737
444 QQY 0.402174 0.844156
445 GNP 0.4 0.851852
446 S0N 0.4 0.769231
447 2NE 0.4 0.791209
448 CIC 0.4 0.788889
449 9GM 0.4 0.851852
450 8BR 0.4 0.860759
451 SLU 0.4 0.816092
452 EO7 0.4 0.813953
453 U A C C 0.4 0.817073
454 CO8 0.4 0.791209
455 TM1 0.4 0.738636
456 APC G U 0.4 0.795181
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A2B; Ligand: AGS; 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: 4a2b.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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