Receptor
PDB id Resolution Class Description Source Keywords
5Z69 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF THE RECOMBINATION MEDIATOR PROTEIN RECF-ATPRS I PATHWAY CALDANAEROBACTER SUBTERRANEUS SUBSP. TENGCONGENSIS (STRAIN DSM 15242 / JCM 11007 / NBRC 100824 /ORGANISM_COMMON: THERMOANAEROBACTER TENGCONGENSIS RECF DNA REPAIR RECOMBINATION MEDIATOR RECFOR RAD50 DNAPROTEIN
Ref.: ATP-DEPENDENT CONFORMATIONAL CHANGE IN ABC-ATPASE R SERVES AS A SWITCH IN DNA REPAIR. SCI REP V. 8 2127 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AGS A:401;
Valid;
none;
Kd = 32 uM
523.247 C10 H16 N5 O12 P3 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5Z69 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF THE RECOMBINATION MEDIATOR PROTEIN RECF-ATPRS I PATHWAY CALDANAEROBACTER SUBTERRANEUS SUBSP. TENGCONGENSIS (STRAIN DSM 15242 / JCM 11007 / NBRC 100824 /ORGANISM_COMMON: THERMOANAEROBACTER TENGCONGENSIS RECF DNA REPAIR RECOMBINATION MEDIATOR RECFOR RAD50 DNAPROTEIN
Ref.: ATP-DEPENDENT CONFORMATIONAL CHANGE IN ABC-ATPASE R SERVES AS A SWITCH IN DNA REPAIR. SCI REP V. 8 2127 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 5Z69 Kd = 32 uM 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 247 families.
1 5Z69 Kd = 32 uM 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 209 families.
1 5Z69 Kd = 32 uM AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AGS; Similar ligands found: 423
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 AQP 0.828947 0.945946
10 5FA 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 SRA 0.756757 0.972973
20 A22 0.75 0.933333
21 50T 0.746835 0.907895
22 AMP 0.743243 0.918919
23 A 0.743243 0.918919
24 ADX 0.734177 0.9
25 CA0 0.734177 0.896104
26 ADQ 0.732558 0.896104
27 ANP 0.731707 0.921053
28 ACQ 0.731707 0.921053
29 25L 0.730337 0.933333
30 6YZ 0.72619 0.921053
31 PRX 0.716049 0.848101
32 9X8 0.715909 0.947368
33 OAD 0.715909 0.896104
34 ATF 0.714286 0.909091
35 ABM 0.714286 0.87013
36 AP2 0.696203 0.909091
37 A12 0.696203 0.909091
38 A1R 0.693182 0.8625
39 A3R 0.693182 0.8625
40 TAT 0.690476 0.986486
41 T99 0.690476 0.986486
42 5AL 0.682353 0.883117
43 25A 0.681818 0.92
44 3OD 0.681319 0.896104
45 APC 0.674699 0.909091
46 AU1 0.670732 0.921053
47 SRP 0.666667 0.860759
48 G3A 0.65625 0.875
49 4AD 0.655556 0.873418
50 G5P 0.649485 0.875
51 AFH 0.649485 0.841463
52 00A 0.648352 0.839506
53 RBY 0.647059 0.884615
54 ADP PO3 0.647059 0.893333
55 ADV 0.647059 0.884615
56 BIS 0.645161 0.886076
57 5SV 0.644444 0.807229
58 8QN 0.644444 0.883117
59 OOB 0.644444 0.883117
60 GTA 0.642857 0.843373
61 PAJ 0.637363 0.841463
62 AMO 0.637363 0.884615
63 ITT 0.630952 0.893333
64 DLL 0.630435 0.883117
65 AHX 0.630435 0.851852
66 ADP VO4 0.629214 0.883117
67 VO4 ADP 0.629214 0.883117
68 NB8 0.62766 0.851852
69 UP5 0.623762 0.873418
70 3UK 0.623656 0.871795
71 SON 0.619048 0.884615
72 ALF ADP 0.617977 0.82716
73 ADP ALF 0.617977 0.82716
74 OMR 0.617647 0.811765
75 PR8 0.617021 0.809524
76 WAQ 0.617021 0.839506
77 B5V 0.617021 0.860759
78 LAD 0.617021 0.819277
79 DAL AMP 0.615385 0.858974
80 MAP 0.615385 0.897436
81 GAP 0.613636 0.848101
82 LMS 0.6125 0.853659
83 7D4 0.611765 0.858974
84 1ZZ 0.610526 0.8
85 FYA 0.610526 0.858974
86 ME8 0.610526 0.821429
87 TXA 0.610526 0.884615
88 PTJ 0.610526 0.851852
89 DQV 0.61 0.907895
90 ATR 0.609195 0.918919
91 PAP 0.609195 0.932432
92 NAI 0.607843 0.8625
93 NAX 0.607843 0.831325
94 6V0 0.607843 0.851852
95 ADP BMA 0.606383 0.871795
96 A4P 0.605769 0.804598
97 A2R 0.604396 0.933333
98 XYA 0.60274 0.8
99 RAB 0.60274 0.8
100 ADN 0.60274 0.8
101 48N 0.598039 0.851852
102 9SN 0.597938 0.829268
103 139 0.59434 0.831325
104 T5A 0.59434 0.802326
105 NXX 0.592233 0.884615
106 DND 0.592233 0.884615
107 TXD 0.592233 0.8625
108 B5M 0.591837 0.85
109 B5Y 0.591837 0.85
110 YAP 0.591837 0.85
111 FA5 0.591837 0.860759
112 9ZD 0.591398 0.8625
113 9ZA 0.591398 0.8625
114 TXE 0.586538 0.8625
115 XAH 0.585859 0.8
116 HFD 0.58427 0.897436
117 GA7 0.584158 0.860759
118 A A 0.583333 0.894737
119 AP0 0.580952 0.851852
120 4UV 0.58 0.85
121 2A5 0.579545 0.871795
122 AOC 0.578313 0.779221
123 COD 0.577982 0.795455
124 A3P 0.576471 0.918919
125 ATP A A A 0.575758 0.881579
126 CNA 0.574074 0.884615
127 LAQ 0.572816 0.865854
128 5AS 0.569767 0.804598
129 4UU 0.568627 0.85
130 YLP 0.567308 0.781609
131 4TC 0.566038 0.851852
132 UPA 0.566038 0.8625
133 YLB 0.566038 0.781609
134 5N5 0.565789 0.776316
135 ADJ 0.564815 0.811765
136 7D3 0.564706 0.858974
137 3AM 0.560976 0.88
138 5CD 0.558442 0.763158
139 A4D 0.558442 0.8
140 A2P 0.55814 0.905405
141 NA7 0.556701 0.909091
142 F2R 0.554545 0.823529
143 PPS 0.554348 0.9
144 G5A 0.549451 0.804598
145 GSP 0.547368 0.924051
146 4UW 0.54717 0.819277
147 JB6 0.545455 0.910256
148 3AT 0.543478 0.92
149 TYM 0.542056 0.860759
150 MYR AMP 0.54 0.77907
151 80F 0.539823 0.845238
152 AR6 AR6 0.538462 0.87013
153 EP4 0.5375 0.716049
154 YLC 0.537037 0.8
155 7D5 0.536585 0.833333
156 NAD 0.535714 0.883117
157 TYR AMP 0.533981 0.82716
158 DTA 0.530864 0.792208
159 M2T 0.530864 0.719512
160 3DH 0.53012 0.75641
161 2AM 0.53012 0.893333
162 AHZ 0.528302 0.821429
163 IOT 0.527273 0.793103
164 DTP 0.526882 0.858974
165 SSA 0.526316 0.825581
166 A3D 0.526316 0.871795
167 MTA 0.52439 0.75641
168 ARG AMP 0.52381 0.790698
169 YLA 0.522523 0.781609
170 BTX 0.522124 0.845238
171 6AD 0.521277 0.911392
172 AMP DBH 0.519231 0.848101
173 TAD 0.518868 0.8875
174 AYB 0.517857 0.772727
175 BT5 0.517544 0.835294
176 A5A 0.515789 0.833333
177 TSB 0.515464 0.845238
178 OVE 0.511628 0.933333
179 6RE 0.511628 0.722892
180 7DT 0.51087 0.932432
181 V3L 0.510638 0.92
182 AVV 0.510204 0.851852
183 7MD 0.509434 0.821429
184 LPA AMP 0.509259 0.843373
185 0WD 0.508772 0.875
186 NAE 0.508475 0.85
187 52H 0.505155 0.804598
188 VMS 0.505155 0.813953
189 54H 0.505155 0.813953
190 NSS 0.50505 0.825581
191 NAQ 0.504202 0.829268
192 EAD 0.504132 0.831325
193 FB0 0.504 0.769231
194 A3N 0.5 0.746835
195 ZID 0.5 0.871795
196 IMO 0.5 0.88
197 AF3 ADP 3PG 0.5 0.797619
198 M24 0.5 0.809524
199 NVA LMS 0.5 0.777778
200 NJP 0.5 0.897436
201 AV2 0.5 0.87013
202 53H 0.5 0.804598
203 J7C 0.5 0.731707
204 ARU 0.5 0.819277
205 ZAS 0.5 0.728395
206 8X1 0.5 0.777778
207 5CA 0.5 0.825581
208 RGT 0.5 0.909091
209 NPW 0.495575 0.843373
210 NDP 0.495575 0.875
211 LEU LMS 0.49505 0.777778
212 DDS 0.494737 0.833333
213 S4M 0.494382 0.655556
214 6FA 0.492188 0.802326
215 DZD 0.491379 0.841463
216 NZQ 0.491228 0.864198
217 P5A 0.490196 0.769231
218 DSZ 0.49 0.825581
219 LSS 0.49 0.786517
220 MAO 0.488889 0.724138
221 DSH 0.488636 0.710843
222 P1H 0.488 0.811765
223 N0B 0.487603 0.781609
224 YLY 0.487395 0.772727
225 ODP 0.486957 0.864198
226 8PZ 0.485714 0.825581
227 9K8 0.485437 0.758242
228 SFD 0.484615 0.776596
229 FAS 0.484615 0.811765
230 FAD 0.484615 0.811765
231 FDA 0.484375 0.795455
232 DAT 0.483871 0.858974
233 5X8 0.483871 0.746835
234 NAJ PZO 0.483051 0.807229
235 G A A A 0.482759 0.829268
236 7MC 0.482143 0.802326
237 62F 0.481203 0.821429
238 PO4 PO4 A A A A PO4 0.480392 0.855263
239 7DD 0.478261 0.932432
240 TXP 0.478261 0.875
241 GJV 0.477778 0.714286
242 NDE 0.47619 0.884615
243 GSU 0.475728 0.804598
244 KAA 0.475728 0.777778
245 5AD 0.474359 0.706667
246 A3G 0.47191 0.759494
247 U A 0.470588 0.8625
248 4TA 0.470085 0.770115
249 XNP 0.470085 0.831325
250 AMP NAD 0.470085 0.858974
251 A G 0.470085 0.839506
252 GP3 0.46875 0.875
253 NDC 0.46875 0.829268
254 6C6 0.46875 0.8375
255 7D7 0.468354 0.705128
256 SFG 0.468085 0.7125
257 YSA 0.46729 0.804598
258 NAJ PYZ 0.467213 0.770115
259 FAY 0.466667 0.821429
260 ETB 0.466667 0.795455
261 DCA 0.466667 0.786517
262 U A G G 0.466102 0.839506
263 A A A 0.466019 0.858974
264 128 0.464286 0.741573
265 RFL 0.463235 0.784091
266 PUA 0.46281 0.841463
267 A7D 0.462366 0.759494
268 FNK 0.459259 0.769231
269 0T1 0.459016 0.786517
270 COA 0.459016 0.806818
271 7C5 0.458716 0.777778
272 A5D 0.458333 0.792208
273 SA8 0.458333 0.674419
274 MHZ 0.457447 0.666667
275 71V 0.456522 0.910256
276 8Q2 0.45614 0.797753
277 NEC 0.455556 0.708861
278 GGZ 0.455446 0.851852
279 SAH 0.453608 0.728395
280 SAI 0.453608 0.698795
281 Y3J 0.451219 0.688312
282 GEK 0.45098 0.722892
283 AS 0.450549 0.884615
284 4YB 0.45045 0.786517
285 GTP 0.45 0.873418
286 SMM 0.45 0.674157
287 6IA 0.44898 0.797619
288 SAM 0.44898 0.678161
289 CAO 0.448 0.8
290 30N 0.448 0.776596
291 COS 0.448 0.808989
292 TAP 0.448 0.935065
293 AMX 0.448 0.795455
294 EEM 0.444444 0.659091
295 CMX 0.444444 0.786517
296 SCO 0.444444 0.786517
297 AAT 0.444444 0.714286
298 P5F 0.443662 0.786517
299 PGS 0.442105 0.910256
300 FCX 0.440945 0.76087
301 ACO 0.440945 0.8
302 FAM 0.440945 0.769231
303 HDV 0.44 0.848101
304 2SA 0.44 0.884615
305 NAP 0.44 0.896104
306 9JJ 0.439716 0.821429
307 APU 0.439655 0.85
308 A U 0.439655 0.82716
309 DA 0.43956 0.833333
310 D5M 0.43956 0.833333
311 HAX 0.4375 0.769231
312 Z5A 0.436508 0.744444
313 DG1 0.436508 0.875
314 1DG 0.436508 0.875
315 V1N 0.436364 0.87013
316 S7M 0.435644 0.678161
317 2MC 0.435115 0.774194
318 649 0.434783 0.769231
319 AAM 0.434783 0.918919
320 WSA 0.434783 0.813953
321 FYN 0.434109 0.806818
322 3KK 0.434109 0.808989
323 NMN AMP PO4 0.433333 0.82716
324 7L1 0.433071 0.8
325 NA0 0.433071 0.884615
326 C2R 0.431818 0.857143
327 AMZ 0.431818 0.868421
328 A3S 0.431579 0.769231
329 MCD 0.430769 0.769231
330 SOP 0.430769 0.788889
331 CA6 0.430769 0.752577
332 COK 0.430769 0.808989
333 OXK 0.430769 0.808989
334 GNH 0.43 0.8625
335 N6P 0.428571 0.866667
336 62X 0.428571 0.637363
337 NVA 2AD 0.428571 0.722892
338 101 0.428571 0.833333
339 F2N 0.427586 0.777778
340 CO6 0.427481 0.808989
341 1VU 0.427481 0.8
342 CMC 0.427481 0.788889
343 NMX 0.427481 0.729167
344 GKE 0.427273 0.841463
345 GDD 0.427273 0.841463
346 GDC 0.427273 0.841463
347 SCA 0.425373 0.808989
348 FA9 0.424658 0.823529
349 K15 0.424528 0.651685
350 A6D 0.424528 0.729412
351 CAJ 0.424242 0.769231
352 SCD 0.424242 0.786517
353 AIR 0.423529 0.853333
354 6K6 0.423077 0.881579
355 A3T 0.42268 0.779221
356 NIA 0.422222 0.783133
357 NHD 0.421488 0.858974
358 MLC 0.421053 0.808989
359 1HE 0.421053 0.791209
360 BCO 0.421053 0.808989
361 IVC 0.421053 0.818182
362 12D 0.421053 0.75
363 3HC 0.421053 0.818182
364 A1S 0.421053 0.788889
365 1CZ 0.42029 0.820225
366 GDP 0.42 0.873418
367 0UM 0.419048 0.666667
368 YE1 0.41791 0.777778
369 COO 0.41791 0.808989
370 MCA 0.41791 0.8
371 CAA 0.41791 0.818182
372 GCP 0.417476 0.851852
373 G1R 0.417476 0.8625
374 SXZ 0.416667 0.697674
375 2CP 0.414815 0.78022
376 MC4 0.414815 0.765957
377 ZDA 0.414141 0.820513
378 KB1 0.412844 0.666667
379 2KQ 0.411765 0.791209
380 BYC 0.411765 0.808989
381 IRC 0.411765 0.818182
382 MGP 0.411765 0.841463
383 CA8 0.411765 0.770833
384 HGG 0.411765 0.808989
385 1GZ 0.411765 0.8
386 3CP 0.411765 0.788889
387 3AD 0.411765 0.763158
388 COW 0.411765 0.8
389 COF 0.411765 0.771739
390 A C A C 0.41129 0.807229
391 N01 0.41129 0.858974
392 S8M 0.409524 0.743902
393 FAQ 0.408759 0.808989
394 BCA 0.408759 0.8
395 4CA 0.408759 0.78022
396 7RP 0.408602 0.878378
397 2VA 0.408163 0.759494
398 6G0 0.407767 0.841463
399 CO7 0.407407 0.808989
400 26A 0.406977 0.725
401 QQX 0.406593 0.857143
402 HXC 0.405797 0.791209
403 GRA 0.405797 0.808989
404 FAI 0.404255 0.868421
405 7RA 0.404255 0.906667
406 GPG 0.40367 0.864198
407 TGC 0.402878 0.8
408 ACK 0.402174 0.815789
409 RP1 0.402174 0.894737
410 QQY 0.402174 0.844156
411 SP1 0.402174 0.894737
412 S0N 0.4 0.769231
413 CIC 0.4 0.788889
414 EO7 0.4 0.813953
415 CO8 0.4 0.791209
416 U A C C 0.4 0.817073
417 SLU 0.4 0.816092
418 APC G U 0.4 0.795181
419 8BR 0.4 0.860759
420 GNP 0.4 0.851852
421 TM1 0.4 0.738636
422 9GM 0.4 0.851852
423 2NE 0.4 0.791209
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5Z69; Ligand: AGS; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5z69.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3KTA AP5 32.967
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