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: 343
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 AP5 0.759494 0.932432
6 B4P 0.759494 0.932432
7 AT4 0.75 0.921053
8 AN2 0.75 0.945946
9 BIS 0.744444 0.973333
10 M33 0.740741 0.92
11 HEJ 0.731707 0.958904
12 ATP 0.731707 0.958904
13 ACP 0.731707 0.933333
14 AR6 0.722892 0.932432
15 APR 0.722892 0.932432
16 5FA 0.722892 0.958904
17 AQP 0.722892 0.958904
18 ANP 0.717647 0.933333
19 AGS 0.714286 0.909091
20 AD9 0.714286 0.933333
21 SAP 0.714286 0.909091
22 A 0.705128 0.931507
23 AMP 0.705128 0.931507
24 CA0 0.698795 0.907895
25 ADX 0.698795 0.841463
26 ACQ 0.697674 0.933333
27 50T 0.690476 0.92
28 PRX 0.682353 0.858974
29 ABM 0.679012 0.881579
30 6YZ 0.674157 0.933333
31 ADQ 0.663043 0.907895
32 AP2 0.662651 0.921053
33 A12 0.662651 0.921053
34 A22 0.659341 0.945946
35 SRA 0.654321 0.883117
36 5AL 0.651685 0.894737
37 A1R 0.645161 0.873418
38 A3R 0.645161 0.873418
39 APC 0.643678 0.921053
40 TAT 0.640449 0.921053
41 T99 0.640449 0.921053
42 AU1 0.639535 0.933333
43 SRP 0.637363 0.871795
44 5SV 0.634409 0.817073
45 9X8 0.631579 0.884615
46 OAD 0.631579 0.907895
47 PAJ 0.62766 0.851852
48 AHX 0.621053 0.8625
49 00A 0.621053 0.897436
50 3OD 0.618557 0.907895
51 ADV 0.617977 0.896104
52 ADP PO3 0.617977 0.905405
53 RBY 0.617977 0.896104
54 OOB 0.617021 0.894737
55 8QN 0.617021 0.894737
56 25A 0.617021 0.932432
57 25L 0.612245 0.945946
58 AMO 0.610526 0.896104
59 4AD 0.610526 0.884615
60 ALF ADP 0.608696 0.909091
61 ADP ALF 0.608696 0.909091
62 LAD 0.608247 0.829268
63 PR8 0.608247 0.819277
64 MAP 0.606383 0.909091
65 9SN 0.606061 0.910256
66 DLL 0.604167 0.894737
67 PTJ 0.602041 0.8625
68 1ZZ 0.602041 0.809524
69 G3A 0.598039 0.886076
70 3UK 0.597938 0.883117
71 G5P 0.592233 0.886076
72 AFH 0.592233 0.923077
73 B5V 0.591837 0.871795
74 WAQ 0.591837 0.85
75 SON 0.590909 0.896104
76 GAP 0.586957 0.858974
77 GTA 0.586538 0.853659
78 ME8 0.585859 0.809524
79 TXA 0.585859 0.896104
80 NB8 0.585859 0.8625
81 FYA 0.585859 0.87013
82 VO4 ADP 0.585106 0.894737
83 ADP VO4 0.585106 0.894737
84 UP5 0.584906 0.884615
85 B5M 0.584158 0.860759
86 LMS 0.583333 0.797619
87 XAH 0.578431 0.809524
88 GA7 0.576923 0.871795
89 4TC 0.574074 0.8625
90 4UV 0.572816 0.860759
91 DQV 0.571429 0.92
92 6V0 0.570093 0.8625
93 NAX 0.570093 0.841463
94 YAP 0.568627 0.860759
95 FA5 0.568627 0.871795
96 B5Y 0.568627 0.860759
97 9ZA 0.56701 0.873418
98 9ZD 0.56701 0.873418
99 ADP BMA 0.565657 0.883117
100 OMR 0.564815 0.821429
101 4UU 0.561905 0.860759
102 48N 0.560748 0.8625
103 AP0 0.559633 0.8625
104 139 0.558559 0.841463
105 DAL AMP 0.556701 0.87013
106 DND 0.555556 0.896104
107 TXD 0.555556 0.873418
108 NAI 0.555556 0.873418
109 NXX 0.555556 0.896104
110 ARU 0.555556 0.875
111 A4P 0.554545 0.813953
112 2A5 0.554348 0.883117
113 AOC 0.551724 0.789474
114 RAB 0.551282 0.810811
115 ADN 0.551282 0.810811
116 XYA 0.551282 0.810811
117 TXE 0.550459 0.873418
118 ATR 0.548387 0.931507
119 PAP 0.548387 0.945205
120 UPA 0.545455 0.873418
121 T5A 0.544643 0.811765
122 5AS 0.544444 0.752809
123 COD 0.54386 0.784091
124 4UW 0.541284 0.829268
125 7D3 0.539326 0.87013
126 JB6 0.539216 0.85
127 5N5 0.5375 0.786667
128 LAQ 0.537037 0.809524
129 MYR AMP 0.533981 0.788235
130 7D4 0.532609 0.87013
131 ITT 0.532609 0.905405
132 YLP 0.53211 0.790698
133 ADJ 0.530973 0.821429
134 A4D 0.530864 0.786667
135 5CD 0.530864 0.797297
136 A2R 0.530612 0.945946
137 A A 0.529412 0.906667
138 CNA 0.526316 0.896104
139 HFD 0.526316 0.986486
140 ATP A A A 0.52381 0.893333
141 6RE 0.522727 0.731707
142 TYM 0.522523 0.871795
143 IOT 0.522124 0.802326
144 F2R 0.521739 0.833333
145 80F 0.521368 0.811765
146 AR6 AR6 0.518519 0.881579
147 YLC 0.517857 0.809524
148 YLB 0.517857 0.790698
149 NAD 0.517241 0.894737
150 3AM 0.517241 0.891892
151 BTX 0.517241 0.811765
152 A3P 0.516484 0.931507
153 BT5 0.512821 0.802326
154 EP4 0.511905 0.725
155 7D5 0.511628 0.844156
156 G5A 0.510417 0.752809
157 A3D 0.508475 0.883117
158 DTA 0.505882 0.75641
159 M2T 0.505882 0.707317
160 3DH 0.505747 0.74359
161 SSA 0.50505 0.772727
162 ARG AMP 0.504587 0.8
163 YLA 0.504348 0.790698
164 TAD 0.5 0.851852
165 MTA 0.5 0.74359
166 6AD 0.5 0.875
167 AMP DBH 0.5 0.858974
168 52H 0.5 0.752809
169 TYR AMP 0.5 0.8375
170 PPS 0.5 0.841463
171 A2P 0.5 0.917808
172 AYB 0.5 0.781609
173 AF3 ADP 3PG 0.495575 0.875
174 AHZ 0.495495 0.788235
175 53H 0.49505 0.752809
176 TSB 0.49505 0.790698
177 A5A 0.494949 0.77907
178 J7C 0.494505 0.740741
179 ZAS 0.494382 0.7375
180 NAE 0.491803 0.860759
181 7MD 0.490909 0.831325
182 NA7 0.490385 0.921053
183 AVV 0.490196 0.935065
184 V3L 0.489796 0.932432
185 2AM 0.488636 0.905405
186 NAQ 0.487805 0.839506
187 P5A 0.485714 0.72043
188 LSS 0.485437 0.736264
189 54H 0.485149 0.761364
190 VMS 0.485149 0.761364
191 ZID 0.483871 0.883117
192 M24 0.483607 0.8875
193 DSH 0.483516 0.698795
194 9K8 0.481132 0.747253
195 8X1 0.480392 0.728261
196 5CA 0.480392 0.772727
197 AV2 0.48 0.881579
198 SFG 0.479167 0.721519
199 A3N 0.478261 0.75641
200 IMO 0.478261 0.891892
201 LPA AMP 0.477876 0.788235
202 EAD 0.47619 0.841463
203 DZD 0.475 0.851852
204 3AT 0.474747 0.932432
205 GJV 0.473118 0.722892
206 S4M 0.473118 0.644444
207 OVE 0.472527 0.87013
208 KAA 0.471698 0.728261
209 YLY 0.471545 0.781609
210 DSZ 0.471154 0.772727
211 NSS 0.471154 0.772727
212 FDA 0.469697 0.804598
213 A5D 0.469388 0.75641
214 MAO 0.468085 0.732558
215 4TA 0.466667 0.77907
216 NVA LMS 0.466667 0.728261
217 NDC 0.465649 0.839506
218 7MC 0.465517 0.811765
219 DAT 0.463918 0.87013
220 5X8 0.463918 0.734177
221 LEU LMS 0.462264 0.728261
222 A6D 0.462264 0.697674
223 NDE 0.461538 0.896104
224 P1H 0.461538 0.821429
225 N0B 0.460317 0.790698
226 DTP 0.46 0.87013
227 GSU 0.457944 0.752809
228 U A 0.455285 0.873418
229 NAJ PZO 0.455285 0.817073
230 6FA 0.455224 0.811765
231 G A A A 0.454545 0.839506
232 FB0 0.454545 0.777778
233 AMP NAD 0.454545 0.87013
234 71V 0.452632 0.873418
235 A3G 0.451613 0.769231
236 5AD 0.451219 0.716216
237 YSA 0.45045 0.752809
238 6C6 0.45 0.848101
239 FAS 0.448529 0.821429
240 SFD 0.448529 0.71134
241 FAD 0.448529 0.821429
242 Y3J 0.447059 0.767123
243 NJP 0.446281 0.909091
244 ODP 0.446281 0.875
245 A7D 0.443299 0.746835
246 A3S 0.443299 0.779221
247 7DD 0.443299 0.945205
248 A G 0.442623 0.85
249 0WD 0.442623 0.886076
250 7C5 0.442478 0.7875
251 NPW 0.441667 0.853659
252 RGT 0.441441 0.921053
253 8PZ 0.441441 0.772727
254 NAJ PYZ 0.440945 0.821429
255 SA8 0.44 0.682353
256 U A G G 0.439024 0.85
257 MHZ 0.438776 0.674157
258 GGZ 0.438095 0.795181
259 9JJ 0.4375 0.9
260 FNK 0.435714 0.777778
261 62F 0.435714 0.831325
262 SAI 0.435644 0.707317
263 SAH 0.435644 0.716049
264 PO4 PO4 A A A A PO4 0.435185 0.866667
265 Z5A 0.434109 0.752809
266 SMM 0.432692 0.662921
267 FAY 0.432624 0.831325
268 6IA 0.431373 0.807229
269 SAM 0.431373 0.666667
270 DDS 0.431373 0.844156
271 7DT 0.43 0.945205
272 0UM 0.429907 0.674419
273 NDP 0.429752 0.886076
274 RFL 0.429577 0.793103
275 ETB 0.428571 0.804598
276 DCA 0.428571 0.795455
277 7D7 0.428571 0.714286
278 EEM 0.427184 0.666667
279 AAT 0.427184 0.682353
280 NZQ 0.42623 0.875
281 TXP 0.42623 0.886076
282 N6P 0.425926 0.878378
283 PUA 0.425197 0.851852
284 APU 0.425 0.860759
285 A U 0.425 0.8375
286 PGS 0.424242 0.85
287 128 0.423729 0.75
288 2SA 0.423077 0.896104
289 30N 0.423077 0.729167
290 4YB 0.422414 0.736264
291 A A A 0.422018 0.87013
292 COA 0.421875 0.795455
293 0T1 0.421875 0.795455
294 P5F 0.421769 0.795455
295 GP3 0.421569 0.886076
296 NEC 0.421053 0.717949
297 DA 0.421053 0.844156
298 D5M 0.421053 0.844156
299 6K6 0.420561 0.893333
300 WSA 0.420168 0.761364
301 649 0.420168 0.72043
302 NIA 0.419355 0.792683
303 S7M 0.419048 0.666667
304 12D 0.418803 0.758621
305 GDP 0.417476 0.884615
306 AAM 0.416667 0.931507
307 FAM 0.416667 0.83908
308 FCX 0.416667 0.829545
309 F2N 0.416107 0.786517
310 GCP 0.415094 0.8625
311 GNH 0.413462 0.873418
312 FA9 0.413333 0.833333
313 AMZ 0.413043 0.88
314 C2R 0.413043 0.868421
315 AMX 0.412214 0.804598
316 CAO 0.412214 0.769231
317 COS 0.412214 0.777778
318 SCO 0.409091 0.795455
319 CMX 0.409091 0.795455
320 V1N 0.408696 0.881579
321 XNP 0.408 0.841463
322 GEK 0.407407 0.710843
323 MCD 0.407407 0.777778
324 ACO 0.406015 0.769231
325 A3T 0.405941 0.789474
326 GTP 0.40566 0.884615
327 8Q2 0.404959 0.747253
328 NAP 0.40458 0.907895
329 AIR 0.404494 0.864865
330 NMX 0.404412 0.736842
331 HAX 0.402985 0.777778
332 G1R 0.401869 0.873418
333 ANZ 0.401709 0.8375
334 J7V 0.401515 0.804598
335 TAP 0.401515 0.873418
336 2MC 0.40146 0.744681
337 62X 0.4 0.644444
338 FYN 0.4 0.795455
339 GKE 0.4 0.851852
340 GDD 0.4 0.851852
341 3KK 0.4 0.777778
342 GDC 0.4 0.851852
343 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: 1
This union binding pocket(no: 1) in the query (biounit: 1aky.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1LVG ADP 5.05051
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