Receptor
PDB id Resolution Class Description Source Keywords
3KTA 1.63 Å NON-ENZYME: CELL_CYCLE STRUCTURAL BASIS FOR ADENYLATE KINASE ACTIVITY IN ABC ATPASE PYROCOCCUS FURIOSUS STRUCTURAL MAINTENANCE OF CHROMOSOMES SMC ABC ATPASE CFTRADENYLATE KINASE AP5A TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ADENYLATE KINASE ACTIVITY IN A ATPASES. J.MOL.BIOL. V. 401 265 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AP5 A:183;
C:183;
Valid;
Valid;
none;
none;
submit data
916.367 C20 H29 N10 O22 P5 c1nc(...
MG A:184;
C:184;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KTA 1.63 Å NON-ENZYME: CELL_CYCLE STRUCTURAL BASIS FOR ADENYLATE KINASE ACTIVITY IN ABC ATPASE PYROCOCCUS FURIOSUS STRUCTURAL MAINTENANCE OF CHROMOSOMES SMC ABC ATPASE CFTRADENYLATE KINASE AP5A TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ADENYLATE KINASE ACTIVITY IN A ATPASES. J.MOL.BIOL. V. 401 265 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 3KTA - AP5 C20 H29 N10 O22 P5 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 3KTA - AP5 C20 H29 N10 O22 P5 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 3KTA - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AP5; Similar ligands found: 454
No: Ligand ECFP6 Tc MDL keys Tc
1 B4P 1 1
2 AP5 1 1
3 BA3 0.984615 1
4 5FA 0.942029 0.971831
5 AQP 0.942029 0.971831
6 ATP 0.927536 0.971831
7 HEJ 0.927536 0.971831
8 A2D 0.924242 1
9 ADP 0.884058 0.971831
10 AGS 0.875 0.92
11 SAP 0.875 0.92
12 AN2 0.84507 0.958333
13 AT4 0.84507 0.932432
14 APR 0.835616 0.971831
15 AR6 0.835616 0.971831
16 M33 0.833333 0.958333
17 AD9 0.824324 0.945205
18 ACP 0.821918 0.945205
19 ANP 0.802632 0.945205
20 ACQ 0.802632 0.945205
21 A 0.797101 0.943662
22 AMP 0.797101 0.943662
23 6YZ 0.794872 0.945205
24 CA0 0.783784 0.945205
25 ADX 0.783784 0.873418
26 50T 0.773333 0.931507
27 KG4 0.773333 0.945205
28 45A 0.763889 0.917808
29 ABM 0.763889 0.917808
30 PRX 0.763158 0.893333
31 HQG 0.7625 0.958333
32 ATF 0.759494 0.932432
33 T99 0.75641 0.932432
34 TAT 0.75641 0.932432
35 A22 0.753086 0.985915
36 25L 0.752941 0.985915
37 AP2 0.743243 0.932432
38 A12 0.743243 0.932432
39 APC 0.74026 0.932432
40 SRA 0.736111 0.893333
41 A1R 0.73494 0.907895
42 A3R 0.73494 0.907895
43 ADQ 0.73494 0.972222
44 8LE 0.725 0.894737
45 5AL 0.725 0.931507
46 ADP MG 0.723684 0.943662
47 G5P 0.722222 0.921053
48 9X8 0.717647 0.92
49 OAD 0.717647 0.945205
50 AU1 0.714286 0.945205
51 G3A 0.711111 0.921053
52 APC MG 0.708861 0.917808
53 8LH 0.707317 0.906667
54 SRP 0.707317 0.906667
55 8QN 0.702381 0.931507
56 3OD 0.701149 0.945205
57 GTA 0.695652 0.886076
58 4AD 0.694118 0.92
59 UP5 0.691489 0.945946
60 8LQ 0.690476 0.906667
61 ATP MG 0.6875 0.943662
62 RBY 0.6875 0.932432
63 ADV 0.6875 0.932432
64 ADP PO3 0.6875 0.943662
65 00A 0.686047 0.907895
66 5SV 0.682353 0.848101
67 OZV 0.682353 0.971831
68 OOB 0.682353 0.958333
69 25A 0.682353 0.971831
70 BIS 0.681818 0.907895
71 AMO 0.674419 0.932432
72 PAJ 0.674419 0.884615
73 ITT 0.670886 0.916667
74 7D4 0.670886 0.88
75 MAP 0.670588 0.92
76 A4P 0.670103 0.843373
77 AHX 0.666667 0.896104
78 DLL 0.666667 0.958333
79 3UK 0.659091 0.945205
80 SON 0.658228 0.906667
81 T5A 0.656566 0.864198
82 ALF ADP 0.654762 0.87013
83 ADP ALF 0.654762 0.87013
84 LMS 0.653333 0.82716
85 WAQ 0.651685 0.883117
86 PR8 0.651685 0.85
87 LAD 0.651685 0.860759
88 B5V 0.651685 0.932432
89 GAP 0.650602 0.893333
90 AFH 0.648936 0.909091
91 ADP VO4 0.647059 0.931507
92 VO4 ADP 0.647059 0.931507
93 FYA 0.644444 0.931507
94 NB8 0.644444 0.896104
95 ME8 0.644444 0.839506
96 TXA 0.644444 0.932432
97 PTJ 0.644444 0.871795
98 1ZZ 0.644444 0.839506
99 DQV 0.642105 0.985915
100 JSQ 0.638554 0.92
101 HFD 0.638554 0.92
102 2A5 0.634146 0.893333
103 DAL AMP 0.632184 0.905405
104 9SN 0.630435 0.896104
105 48N 0.628866 0.896104
106 ATR 0.626506 0.943662
107 PAP 0.626506 0.957747
108 9ZD 0.625 0.883117
109 9ZA 0.625 0.883117
110 B5M 0.623656 0.92
111 YAP 0.623656 0.92
112 FA5 0.623656 0.932432
113 B5Y 0.623656 0.92
114 RAB 0.623188 0.84507
115 XYA 0.623188 0.84507
116 ADN 0.623188 0.84507
117 6V0 0.622449 0.921053
118 TXD 0.622449 0.933333
119 NXX 0.622449 0.958904
120 NAX 0.622449 0.897436
121 NAI 0.622449 0.933333
122 DND 0.622449 0.958904
123 7D3 0.620253 0.88
124 XAH 0.617021 0.839506
125 TXE 0.616162 0.933333
126 OMR 0.616162 0.851852
127 AOC 0.615385 0.821918
128 4UV 0.610526 0.92
129 AP0 0.61 0.921053
130 5N5 0.605634 0.819444
131 5AS 0.604938 0.77907
132 ADP BMA 0.604396 0.945205
133 A2R 0.602273 0.958333
134 CNA 0.601942 0.958904
135 4UU 0.597938 0.92
136 GA7 0.597938 0.932432
137 A4D 0.597222 0.819444
138 5CD 0.597222 0.805556
139 4TC 0.594059 0.921053
140 3AT 0.593023 0.944444
141 ADJ 0.592233 0.875
142 139 0.592233 0.897436
143 LAQ 0.585859 0.839506
144 F2R 0.580952 0.841463
145 A A 0.580645 0.944444
146 YLP 0.58 0.819277
147 COD 0.575472 0.811765
148 DTP 0.574713 0.88
149 JB6 0.574468 0.907895
150 4UW 0.574257 0.884615
151 EP4 0.573333 0.753247
152 A3P 0.573171 0.943662
153 ATP A 0.572917 0.957747
154 ATP A A A 0.572917 0.957747
155 7D5 0.571429 0.853333
156 TYM 0.568627 0.932432
157 MYR AMP 0.568421 0.817073
158 6AD 0.568182 0.884615
159 M2T 0.565789 0.734177
160 DTA 0.565789 0.810811
161 80F 0.564815 0.864198
162 H1Q 0.564706 0.90411
163 3DH 0.564103 0.773333
164 G5A 0.563218 0.77907
165 YLC 0.563107 0.839506
166 YLB 0.563107 0.819277
167 UPA 0.563107 0.933333
168 TYR AMP 0.561224 0.894737
169 NAD 0.560748 0.958333
170 TSB 0.56044 0.819277
171 MTA 0.558442 0.773333
172 3AM 0.556962 0.902778
173 SSA 0.555556 0.8
174 AHZ 0.554455 0.817073
175 A2P 0.554217 0.929577
176 NA7 0.553191 0.932432
177 IOT 0.552381 0.809524
178 PPS 0.550562 0.85
179 A3D 0.550459 0.945205
180 7MD 0.55 0.8625
181 ARG AMP 0.55 0.807229
182 AR6 AR6 0.55 0.944444
183 VMS 0.549451 0.788235
184 NO7 0.549451 0.906667
185 54H 0.549451 0.788235
186 YLA 0.54717 0.819277
187 AMP DBH 0.545455 0.918919
188 TAD 0.544554 0.884615
189 A5A 0.544444 0.807229
190 AV2 0.544444 0.891892
191 6RE 0.54321 0.7375
192 AYB 0.542056 0.809524
193 7DT 0.54023 0.957747
194 DDS 0.539326 0.853333
195 AVV 0.537634 0.896104
196 52H 0.532609 0.77907
197 BTX 0.53211 0.819277
198 NSS 0.531915 0.8
199 NAE 0.530973 0.92
200 ZAS 0.530864 0.766234
201 IMO 0.53012 0.902778
202 A3N 0.53012 0.786667
203 J7C 0.53012 0.746835
204 DAT 0.528736 0.88
205 BT5 0.527273 0.809524
206 5CA 0.526882 0.8
207 53H 0.526882 0.77907
208 8X1 0.526882 0.752809
209 NVA LMS 0.526316 0.752809
210 ARU 0.526316 0.8375
211 NAQ 0.526316 0.896104
212 EAD 0.525862 0.897436
213 9K8 0.525773 0.733333
214 RGT 0.525253 0.932432
215 2AM 0.525 0.916667
216 S4M 0.52381 0.666667
217 AF3 ADP 3PG 0.52381 0.8375
218 6MZ 0.52381 0.90411
219 V3L 0.522222 0.944444
220 ZID 0.521739 0.945205
221 LEU LMS 0.520833 0.752809
222 LPA AMP 0.519231 0.817073
223 7MC 0.518868 0.841463
224 DSH 0.518072 0.725
225 MAO 0.517647 0.759036
226 LSS 0.515789 0.761364
227 DSZ 0.515789 0.8
228 P5A 0.515464 0.744444
229 DZD 0.513514 0.909091
230 FB0 0.512397 0.784091
231 5X8 0.511364 0.763158
232 GP3 0.511111 0.921053
233 M24 0.508772 0.873418
234 YLY 0.508772 0.809524
235 N0B 0.508621 0.841463
236 P1H 0.508333 0.875
237 5AD 0.506849 0.746479
238 OVE 0.506024 0.88
239 GJV 0.505882 0.728395
240 7DD 0.505747 0.957747
241 NAJ PZO 0.504425 0.871795
242 GSU 0.5 0.77907
243 KAA 0.5 0.752809
244 NEC 0.5 0.746667
245 128 0.5 0.776471
246 NDE 0.495868 0.932432
247 NJP 0.495495 0.945946
248 6C6 0.494505 0.857143
249 SFG 0.494382 0.75
250 FDA 0.491935 0.833333
251 4TA 0.491071 0.829268
252 0WD 0.491071 0.921053
253 AMP NAD 0.491071 0.931507
254 YSA 0.490196 0.8
255 GTP 0.489362 0.894737
256 A7D 0.488636 0.776316
257 6FA 0.488 0.864198
258 NDC 0.487805 0.896104
259 NAJ PYZ 0.487179 0.829268
260 SA8 0.483516 0.707317
261 A5D 0.483516 0.810811
262 MHZ 0.483146 0.697674
263 71V 0.482759 0.883117
264 A3G 0.482353 0.8
265 ODP 0.482143 0.909091
266 Y3J 0.480519 0.726027
267 8PZ 0.480392 0.821429
268 SFD 0.480315 0.752688
269 FAD 0.480315 0.875
270 FAS 0.480315 0.875
271 7D7 0.48 0.743243
272 GGZ 0.479167 0.825
273 HDV 0.478723 0.868421
274 SAI 0.478261 0.734177
275 SAH 0.478261 0.74359
276 G A A A 0.477876 0.871795
277 NDP 0.477477 0.921053
278 NPW 0.477477 0.886076
279 B1U 0.475728 0.755556
280 LQJ 0.475728 0.944444
281 PO4 PO4 A A A A PO4 0.474747 0.929577
282 SMM 0.473684 0.686047
283 NZQ 0.473214 0.909091
284 TXP 0.473214 0.921053
285 6IA 0.473118 0.814815
286 SAM 0.473118 0.690476
287 J4G 0.47 0.894737
288 AAT 0.468085 0.707317
289 EEM 0.468085 0.690476
290 PGS 0.466667 0.858974
291 7C5 0.466667 0.818182
292 62F 0.465649 0.886076
293 FNK 0.465649 0.804598
294 U A 0.465517 0.907895
295 N5O 0.465116 0.763158
296 D5M 0.465116 0.853333
297 DA 0.465116 0.853333
298 A G 0.464912 0.883117
299 N6P 0.464646 0.915493
300 GSP 0.463918 0.85
301 2SA 0.463158 0.906667
302 KOY 0.462963 0.826667
303 FAY 0.462121 0.886076
304 A3T 0.461538 0.821918
305 U A G G 0.46087 0.883117
306 A A A 0.46 0.905405
307 AAM 0.45977 0.943662
308 GEK 0.459184 0.7375
309 RFL 0.458647 0.843373
310 6G0 0.458333 0.860759
311 S7M 0.458333 0.690476
312 4YB 0.457944 0.781609
313 AMZ 0.457831 0.890411
314 C2R 0.457831 0.878378
315 GDP 0.457447 0.894737
316 A3S 0.455556 0.810811
317 Z5A 0.454545 0.8
318 WSA 0.454545 0.809524
319 N5A 0.454545 0.736842
320 12D 0.453704 0.785714
321 XNP 0.452174 0.873418
322 8Q2 0.45045 0.793103
323 62X 0.45 0.666667
324 AIR 0.45 0.875
325 DCA 0.449153 0.802326
326 ETB 0.449153 0.811765
327 MGP 0.447917 0.860759
328 NIA 0.447059 0.8
329 A6D 0.445545 0.743902
330 K15 0.445545 0.682353
331 PUA 0.445378 0.884615
332 9JJ 0.445255 0.886076
333 6K6 0.444444 0.90411
334 V1N 0.443396 0.944444
335 COA 0.441667 0.802326
336 0T1 0.441667 0.802326
337 649 0.441441 0.764045
338 0UM 0.44 0.698795
339 P5F 0.438849 0.823529
340 G1R 0.438776 0.883117
341 GCP 0.438776 0.871795
342 GNH 0.4375 0.883117
343 3AD 0.4375 0.805556
344 101 0.436782 0.853333
345 NVA 2AD 0.43617 0.759494
346 NAP 0.434426 0.945205
347 9GM 0.434343 0.871795
348 GNP 0.434343 0.871795
349 A U 0.433628 0.894737
350 APU 0.433628 0.894737
351 KB1 0.432692 0.719512
352 F2N 0.432624 0.813953
353 7RP 0.431818 0.901408
354 DG1 0.430894 0.921053
355 COS 0.430894 0.784091
356 30N 0.430894 0.734043
357 CAO 0.430894 0.775281
358 TAP 0.430894 0.907895
359 1DG 0.430894 0.921053
360 AMX 0.430894 0.811765
361 2VA 0.430108 0.8
362 S8M 0.43 0.759494
363 GTG 0.429907 0.886076
364 FA9 0.429577 0.864198
365 MGO 0.428571 0.8375
366 NA0 0.427419 0.932432
367 CMX 0.427419 0.802326
368 SCO 0.427419 0.802326
369 NHD 0.42735 0.931507
370 AS 0.426966 0.810127
371 7RA 0.426966 0.930556
372 QQY 0.425287 0.815789
373 ACK 0.425287 0.861111
374 ACO 0.424 0.775281
375 FCX 0.424 0.775281
376 FAM 0.424 0.784091
377 OZP 0.423423 0.75
378 SXZ 0.423077 0.710843
379 CC5 0.423077 0.816901
380 EO7 0.422222 0.788235
381 8BR 0.422222 0.881579
382 ZDA 0.421053 0.84
383 IDP 0.421053 0.893333
384 HAX 0.420635 0.784091
385 GDD 0.420561 0.884615
386 GDC 0.420561 0.884615
387 GKE 0.420561 0.884615
388 J7V 0.419355 0.833333
389 TM1 0.419048 0.77381
390 9BG 0.418803 0.896104
391 2MC 0.418605 0.75
392 2BA 0.417582 0.942857
393 CMP 0.417582 0.928571
394 FYN 0.417323 0.802326
395 3KK 0.417323 0.784091
396 SO8 0.416667 0.789474
397 SLU 0.416667 0.790698
398 7L1 0.416 0.775281
399 NMN AMP PO4 0.415254 0.894737
400 26A 0.414634 0.763158
401 HF7 0.414141 0.868421
402 MCD 0.414062 0.784091
403 COK 0.414062 0.784091
404 SOP 0.414062 0.784091
405 OXK 0.414062 0.784091
406 CA6 0.414062 0.71134
407 KGP 0.414062 0.71134
408 YZS 0.414062 0.71134
409 QQX 0.413793 0.805195
410 G2R 0.413462 0.860759
411 PRT 0.411215 0.905405
412 RMB 0.411111 0.847222
413 FAI 0.411111 0.890411
414 NMX 0.410853 0.741935
415 CMC 0.410853 0.784091
416 CO6 0.410853 0.784091
417 1VU 0.410853 0.775281
418 ANZ 0.409091 0.8
419 RP1 0.409091 0.866667
420 1RB 0.409091 0.859155
421 SP1 0.409091 0.866667
422 SCA 0.409091 0.784091
423 NFD 0.408333 0.907895
424 CAJ 0.407692 0.784091
425 SCD 0.407692 0.802326
426 KGA 0.406015 0.726316
427 D3Y 0.405941 0.813333
428 KH3 0.405405 0.674419
429 N01 0.404959 0.931507
430 A C A C 0.404959 0.871795
431 3HC 0.40458 0.793103
432 KGJ 0.40458 0.734043
433 IVC 0.40458 0.793103
434 MLC 0.40458 0.784091
435 1HE 0.40458 0.766667
436 BCO 0.40458 0.784091
437 A1S 0.40458 0.784091
438 5GP 0.404255 0.881579
439 G 0.404255 0.881579
440 R5I 0.40404 0.893333
441 R7I 0.40404 0.893333
442 G2Q 0.403846 0.860759
443 3L1 0.402439 0.773333
444 3D1 0.402439 0.773333
445 VRT 0.402062 0.769231
446 HZ2 0.401786 0.753086
447 COO 0.401515 0.784091
448 SO5 0.401515 0.704082
449 CAA 0.401515 0.793103
450 LCV 0.401515 0.704082
451 YE1 0.401515 0.813953
452 MCA 0.401515 0.775281
453 3NZ 0.4 0.805195
454 GMV 0.4 0.871795
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KTA; Ligand: AP5; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 3kta.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z69 AGS 32.967
2 3QKT ANP 35.8382
3 3QKT ANP 35.8382
4 3QKT ANP 35.8382
5 3QKT ANP 35.8382
Pocket No.: 2; Query (leader) PDB : 3KTA; Ligand: AP5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3kta.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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