Receptor
PDB id Resolution Class Description Source Keywords
1DVR 2.36 Å EC: 2.7.4.3 STRUCTURE OF A MUTANT ADENYLATE KINASE LIGATED WITH AN ATP-A SHOWING DOMAIN CLOSURE OVER ATP SACCHAROMYCES CEREVISIAE NUCLEOSIDE MONOPHOSPHATE KINASE MYOKINASE TRANSFERASE (PHOSPHOTRANSFERASE)
Ref.: STRUCTURE OF A MUTANT ADENYLATE KINASE LIGATED WITH ATP-ANALOGUE SHOWING DOMAIN CLOSURE OVER ATP. J.MOL.BIOL. V. 256 223 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATF A:230;
B:230;
 Valid;
Valid;
 none;
none;
 submit data
541.189 C11 H16 F2 N5 O12 P3 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AKY 1.63 Å EC: 2.7.4.3 HIGH-RESOLUTION STRUCTURES OF ADENYLATE KINASE FROM YEAST LIGATED WITH INHIBITOR AP5A, SHOWING THE PATHWAY OF P HOSPHORYL TRANSFER SACCHAROMYCES CEREVISIAE ATP:AMP PHOSPHOTRANSFERASE MYOKINASE TRANSFERASE (PHOSPHOTRANSFERASE)
Ref.: HIGH-RESOLUTION STRUCTURES OF ADENYLATE KINASE FROM YEAST LIGATED WITH INHIBITOR AP5A, SHOWING THE PATHWAY OF PHOSPHORYL TRANSFER. PROTEIN SCI. V. 4 1262 1995
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1AKY - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
2 1DVR - ATF C11 H16 F2 N5 O12 P3 c1nc(c2c(n....
3 3AKY - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
4 2AKY - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1AKY - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
2 1DVR - ATF C11 H16 F2 N5 O12 P3 c1nc(c2c(n....
3 3AKY - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
4 2AKY - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
50% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1AKY - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
2 1DVR - ATF C11 H16 F2 N5 O12 P3 c1nc(c2c(n....
3 3AKY - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
4 2AKY - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
5 1P3J - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
6 2EU8 - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
7 4MKF - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
8 1E4Y - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
9 3HPR - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
10 6F7U - GCP C11 H18 N5 O13 P3 c1nc2c(n1[....
11 1E4V - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
12 4X8L - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
13 1AKE - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
14 3HPQ - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
15 1ANK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
16 4X8O Kd = 60 nM AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
17 5G40 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 5G3Z - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
19 5G41 - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
20 2RGX - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
21 4UKD - UDP ADP BF2 n/a n/a
22 5UKD - AF3 Al F3 F[Al](F)F
23 1QF9 - ALF Al F4 F[Al-](F)(....
24 2UKD - C5P C9 H14 N3 O8 P C1=CN(C(=O....
25 1S3G - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
26 3FB4 - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
27 4MKG - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
28 4MKH - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
29 5G3Y - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
30 1UKY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1UKZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 2BWJ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
33 1ZIP - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
34 1ZIO - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
35 1ZIN - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
36 1Z83 - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
37 4W5J - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
38 4NU0 - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
39 2CDN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 2AK3 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATF; Similar ligands found: 367
No: Ligand ECFP6 Tc MDL keys Tc
1 ATF 1 1
2 A2D 0.789474 0.932432
3 BA3 0.769231 0.932432
4 ADP 0.759494 0.958904
5 B4P 0.759494 0.932432
6 AP5 0.759494 0.932432
7 AN2 0.75 0.945946
8 AT4 0.75 0.921053
9 BIS 0.744444 0.973333
10 M33 0.740741 0.92
11 ACP 0.731707 0.933333
12 HEJ 0.731707 0.958904
13 ATP 0.731707 0.958904
14 AR6 0.722892 0.932432
15 AQP 0.722892 0.958904
16 APR 0.722892 0.932432
17 5FA 0.722892 0.958904
18 ANP 0.717647 0.933333
19 AD9 0.714286 0.933333
20 SAP 0.714286 0.909091
21 AGS 0.714286 0.909091
22 AMP 0.705128 0.931507
23 A 0.705128 0.931507
24 HQG 0.704545 0.945946
25 ADX 0.698795 0.841463
26 CA0 0.698795 0.907895
27 ACQ 0.697674 0.933333
28 KG4 0.690476 0.907895
29 50T 0.690476 0.92
30 PRX 0.682353 0.858974
31 ABM 0.679012 0.881579
32 45A 0.679012 0.881579
33 6YZ 0.674157 0.933333
34 8LE 0.670455 0.860759
35 ADQ 0.663043 0.907895
36 AP2 0.662651 0.921053
37 A12 0.662651 0.921053
38 A22 0.659341 0.945946
39 SRA 0.654321 0.883117
40 5AL 0.651685 0.894737
41 ADP MG 0.647059 0.905405
42 A3R 0.645161 0.873418
43 A1R 0.645161 0.873418
44 APC 0.643678 0.921053
45 TAT 0.640449 0.921053
46 T99 0.640449 0.921053
47 AU1 0.639535 0.933333
48 SRP 0.637363 0.871795
49 8LH 0.637363 0.871795
50 OZV 0.634409 0.932432
51 5SV 0.634409 0.817073
52 OAD 0.631579 0.907895
53 9X8 0.631579 0.884615
54 PAJ 0.62766 0.851852
55 8LQ 0.623656 0.871795
56 AHX 0.621053 0.8625
57 00A 0.621053 0.897436
58 3OD 0.618557 0.907895
59 ADP PO3 0.617977 0.905405
60 ATP MG 0.617977 0.905405
61 ADV 0.617977 0.896104
62 RBY 0.617977 0.896104
63 APC MG 0.617977 0.881579
64 OOB 0.617021 0.894737
65 25A 0.617021 0.932432
66 8QN 0.617021 0.894737
67 25L 0.612245 0.945946
68 4AD 0.610526 0.884615
69 AMO 0.610526 0.896104
70 ADP ALF 0.608696 0.909091
71 ALF ADP 0.608696 0.909091
72 PR8 0.608247 0.819277
73 LAD 0.608247 0.829268
74 MAP 0.606383 0.909091
75 9SN 0.606061 0.910256
76 DLL 0.604167 0.894737
77 1ZZ 0.602041 0.809524
78 PTJ 0.602041 0.8625
79 G3A 0.598039 0.886076
80 3UK 0.597938 0.883117
81 AFH 0.592233 0.923077
82 G5P 0.592233 0.886076
83 B5V 0.591837 0.871795
84 WAQ 0.591837 0.85
85 SON 0.590909 0.896104
86 GAP 0.586957 0.858974
87 GTA 0.586538 0.853659
88 ME8 0.585859 0.809524
89 TXA 0.585859 0.896104
90 NB8 0.585859 0.8625
91 FYA 0.585859 0.87013
92 VO4 ADP 0.585106 0.894737
93 ADP VO4 0.585106 0.894737
94 UP5 0.584906 0.884615
95 B5M 0.584158 0.860759
96 LMS 0.583333 0.797619
97 XAH 0.578431 0.809524
98 GA7 0.576923 0.871795
99 4TC 0.574074 0.8625
100 4UV 0.572816 0.860759
101 DQV 0.571429 0.92
102 NAX 0.570093 0.841463
103 6V0 0.570093 0.8625
104 YAP 0.568627 0.860759
105 B5Y 0.568627 0.860759
106 FA5 0.568627 0.871795
107 9ZD 0.56701 0.873418
108 9ZA 0.56701 0.873418
109 ADP BMA 0.565657 0.883117
110 OMR 0.564815 0.821429
111 4UU 0.561905 0.860759
112 48N 0.560748 0.8625
113 AP0 0.559633 0.8625
114 139 0.558559 0.841463
115 DAL AMP 0.556701 0.87013
116 DND 0.555556 0.896104
117 NAI 0.555556 0.873418
118 NXX 0.555556 0.896104
119 TXD 0.555556 0.873418
120 ARU 0.555556 0.875
121 A4P 0.554545 0.813953
122 2A5 0.554348 0.883117
123 AOC 0.551724 0.789474
124 RAB 0.551282 0.810811
125 ADN 0.551282 0.810811
126 XYA 0.551282 0.810811
127 TXE 0.550459 0.873418
128 PAP 0.548387 0.945205
129 ATR 0.548387 0.931507
130 UPA 0.545455 0.873418
131 T5A 0.544643 0.811765
132 5AS 0.544444 0.752809
133 COD 0.54386 0.784091
134 4UW 0.541284 0.829268
135 7D3 0.539326 0.87013
136 JB6 0.539216 0.85
137 5N5 0.5375 0.786667
138 LAQ 0.537037 0.809524
139 MYR AMP 0.533981 0.788235
140 7D4 0.532609 0.87013
141 ITT 0.532609 0.905405
142 YLP 0.53211 0.790698
143 ADJ 0.530973 0.821429
144 A4D 0.530864 0.786667
145 5CD 0.530864 0.797297
146 A2R 0.530612 0.945946
147 A A 0.529412 0.906667
148 HFD 0.526316 0.986486
149 JSQ 0.526316 0.986486
150 CNA 0.526316 0.896104
151 ATP A A A 0.52381 0.893333
152 ATP A 0.52381 0.893333
153 6RE 0.522727 0.731707
154 TYM 0.522523 0.871795
155 IOT 0.522124 0.802326
156 F2R 0.521739 0.833333
157 80F 0.521368 0.811765
158 AR6 AR6 0.518519 0.881579
159 YLC 0.517857 0.809524
160 YLB 0.517857 0.790698
161 3AM 0.517241 0.891892
162 BTX 0.517241 0.811765
163 NAD 0.517241 0.894737
164 A3P 0.516484 0.931507
165 BT5 0.512821 0.802326
166 EP4 0.511905 0.725
167 7D5 0.511628 0.844156
168 H1Q 0.510638 0.868421
169 G5A 0.510417 0.752809
170 A3D 0.508475 0.883117
171 DTA 0.505882 0.75641
172 M2T 0.505882 0.707317
173 3DH 0.505747 0.74359
174 SSA 0.50505 0.772727
175 ARG AMP 0.504587 0.8
176 YLA 0.504348 0.790698
177 TYR AMP 0.5 0.8375
178 TAD 0.5 0.851852
179 AYB 0.5 0.781609
180 A2P 0.5 0.917808
181 PPS 0.5 0.841463
182 AMP DBH 0.5 0.858974
183 MTA 0.5 0.74359
184 6AD 0.5 0.875
185 52H 0.5 0.752809
186 AF3 ADP 3PG 0.495575 0.875
187 AHZ 0.495495 0.788235
188 TSB 0.49505 0.790698
189 53H 0.49505 0.752809
190 A5A 0.494949 0.77907
191 J7C 0.494505 0.740741
192 ZAS 0.494382 0.7375
193 NAE 0.491803 0.860759
194 7MD 0.490909 0.831325
195 NA7 0.490385 0.921053
196 AVV 0.490196 0.935065
197 V3L 0.489796 0.932432
198 2AM 0.488636 0.905405
199 NAQ 0.487805 0.839506
200 P5A 0.485714 0.72043
201 LSS 0.485437 0.736264
202 NO7 0.485149 0.896104
203 VMS 0.485149 0.761364
204 54H 0.485149 0.761364
205 ZID 0.483871 0.883117
206 M24 0.483607 0.8875
207 DSH 0.483516 0.698795
208 9K8 0.481132 0.747253
209 8X1 0.480392 0.728261
210 5CA 0.480392 0.772727
211 AV2 0.48 0.881579
212 SFG 0.479167 0.721519
213 A3N 0.478261 0.75641
214 IMO 0.478261 0.891892
215 LPA AMP 0.477876 0.788235
216 EAD 0.47619 0.841463
217 DZD 0.475 0.851852
218 3AT 0.474747 0.932432
219 GJV 0.473118 0.722892
220 6MZ 0.473118 0.893333
221 S4M 0.473118 0.644444
222 OVE 0.472527 0.87013
223 KAA 0.471698 0.728261
224 YLY 0.471545 0.781609
225 DSZ 0.471154 0.772727
226 NSS 0.471154 0.772727
227 FDA 0.469697 0.804598
228 A5D 0.469388 0.75641
229 MAO 0.468085 0.732558
230 4TA 0.466667 0.77907
231 NVA LMS 0.466667 0.728261
232 NDC 0.465649 0.839506
233 7MC 0.465517 0.811765
234 5X8 0.463918 0.734177
235 DAT 0.463918 0.87013
236 LEU LMS 0.462264 0.728261
237 A6D 0.462264 0.697674
238 NDE 0.461538 0.896104
239 P1H 0.461538 0.821429
240 N0B 0.460317 0.790698
241 DTP 0.46 0.87013
242 GSU 0.457944 0.752809
243 U A 0.455285 0.873418
244 NAJ PZO 0.455285 0.817073
245 6FA 0.455224 0.811765
246 FB0 0.454545 0.777778
247 G A A A 0.454545 0.839506
248 AMP NAD 0.454545 0.87013
249 71V 0.452632 0.873418
250 A3G 0.451613 0.769231
251 5AD 0.451219 0.716216
252 YSA 0.45045 0.752809
253 B1U 0.45045 0.712766
254 LQJ 0.45045 0.881579
255 6C6 0.45 0.848101
256 SFD 0.448529 0.71134
257 FAS 0.448529 0.821429
258 FAD 0.448529 0.821429
259 Y3J 0.447059 0.767123
260 NJP 0.446281 0.909091
261 ODP 0.446281 0.875
262 J4G 0.444444 0.884615
263 7DD 0.443299 0.945205
264 A3S 0.443299 0.779221
265 A7D 0.443299 0.746835
266 0WD 0.442623 0.886076
267 A G 0.442623 0.85
268 7C5 0.442478 0.7875
269 NPW 0.441667 0.853659
270 8PZ 0.441441 0.772727
271 RGT 0.441441 0.921053
272 NAJ PYZ 0.440945 0.821429
273 SA8 0.44 0.682353
274 U A G G 0.439024 0.85
275 MHZ 0.438776 0.674157
276 GGZ 0.438095 0.795181
277 9JJ 0.4375 0.9
278 62F 0.435714 0.831325
279 FNK 0.435714 0.777778
280 SAI 0.435644 0.707317
281 SAH 0.435644 0.716049
282 PO4 PO4 A A A A PO4 0.435185 0.866667
283 Z5A 0.434109 0.752809
284 SMM 0.432692 0.662921
285 FAY 0.432624 0.831325
286 SAM 0.431373 0.666667
287 6IA 0.431373 0.807229
288 DDS 0.431373 0.844156
289 7DT 0.43 0.945205
290 0UM 0.429907 0.674419
291 NDP 0.429752 0.886076
292 RFL 0.429577 0.793103
293 DCA 0.428571 0.795455
294 7D7 0.428571 0.714286
295 ETB 0.428571 0.804598
296 KOY 0.42735 0.772152
297 AAT 0.427184 0.682353
298 EEM 0.427184 0.666667
299 TXP 0.42623 0.886076
300 NZQ 0.42623 0.875
301 N6P 0.425926 0.878378
302 PUA 0.425197 0.851852
303 APU 0.425 0.860759
304 A U 0.425 0.8375
305 PGS 0.424242 0.85
306 128 0.423729 0.75
307 30N 0.423077 0.729167
308 2SA 0.423077 0.896104
309 4YB 0.422414 0.736264
310 A A A 0.422018 0.87013
311 COA 0.421875 0.795455
312 0T1 0.421875 0.795455
313 P5F 0.421769 0.795455
314 GP3 0.421569 0.886076
315 DA 0.421053 0.844156
316 NEC 0.421053 0.717949
317 D5M 0.421053 0.844156
318 6K6 0.420561 0.893333
319 WSA 0.420168 0.761364
320 649 0.420168 0.72043
321 NIA 0.419355 0.792683
322 S7M 0.419048 0.666667
323 12D 0.418803 0.758621
324 GDP 0.417476 0.884615
325 AAM 0.416667 0.931507
326 FAM 0.416667 0.83908
327 FCX 0.416667 0.829545
328 F2N 0.416107 0.786517
329 GCP 0.415094 0.8625
330 GNH 0.413462 0.873418
331 FA9 0.413333 0.833333
332 AMZ 0.413043 0.88
333 C2R 0.413043 0.868421
334 AMX 0.412214 0.804598
335 COS 0.412214 0.777778
336 CAO 0.412214 0.769231
337 9BG 0.41129 0.8625
338 KGA 0.410072 0.721649
339 CMX 0.409091 0.795455
340 SCO 0.409091 0.795455
341 V1N 0.408696 0.881579
342 XNP 0.408 0.841463
343 GEK 0.407407 0.710843
344 KGP 0.407407 0.707071
345 YZS 0.407407 0.707071
346 MCD 0.407407 0.777778
347 N5O 0.40625 0.734177
348 ACO 0.406015 0.769231
349 A3T 0.405941 0.789474
350 GTP 0.40566 0.884615
351 8Q2 0.404959 0.747253
352 NAP 0.40458 0.907895
353 AIR 0.404494 0.864865
354 NMX 0.404412 0.736842
355 HAX 0.402985 0.777778
356 G1R 0.401869 0.873418
357 ANZ 0.401709 0.8375
358 TAP 0.401515 0.873418
359 J7V 0.401515 0.804598
360 2MC 0.40146 0.744681
361 FYN 0.4 0.795455
362 62X 0.4 0.644444
363 GDC 0.4 0.851852
364 3KK 0.4 0.777778
365 GDD 0.4 0.851852
366 GKE 0.4 0.851852
367 COF 0.4 0.820225
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AKY; Ligand: AP5; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 1aky.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 2AWN ADP 4.09091
2 2AWN ADP 4.09091
3 1LVG ADP 5.05051
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