Receptor
PDB id Resolution Class Description Source Keywords
5CB8 1.88 Å EC: 2.7.1.25 CRYSTAL STRUCTURE OF ADENOSINE-5'-PHOSPHOSULFATE KINASE IN C WITH APS AND SULFATE SYNECHOCYSTIS SP. (STRAIN PCC 6803 / KORGANISM_TAXID: 1111708 SYNECHOCYSTIS SULFUR METABOLISM KINASE TRANSFERASE
Ref.: RECAPITULATING THE STRUCTURAL EVOLUTION OF REDOX RE IN ADENOSINE 5'-PHOSPHOSULFATE KINASE FROM CYANOBAC PLANTS. J.BIOL.CHEM. V. 290 24705 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
A:302;
B:302;
B:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ADX B:301;
A:301;
Valid;
Valid;
none;
none;
Ki = 18.2 uM
427.284 C10 H14 N5 O10 P S c1nc(...
ACT A:304;
B:304;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CB8 1.88 Å EC: 2.7.1.25 CRYSTAL STRUCTURE OF ADENOSINE-5'-PHOSPHOSULFATE KINASE IN C WITH APS AND SULFATE SYNECHOCYSTIS SP. (STRAIN PCC 6803 / KORGANISM_TAXID: 1111708 SYNECHOCYSTIS SULFUR METABOLISM KINASE TRANSFERASE
Ref.: RECAPITULATING THE STRUCTURAL EVOLUTION OF REDOX RE IN ADENOSINE 5'-PHOSPHOSULFATE KINASE FROM CYANOBAC PLANTS. J.BIOL.CHEM. V. 290 24705 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5CB8 Ki = 18.2 uM ADX C10 H14 N5 O10 P 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 6 families.
1 5CB8 Ki = 18.2 uM ADX C10 H14 N5 O10 P S c1nc(c2c(n....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PEZ - GGZ C10 H13 N5 O12 P2 S c1nc(c2c(n....
2 2PEY - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
3 5CB8 Ki = 18.2 uM ADX C10 H14 N5 O10 P S c1nc(c2c(n....
4 3UIE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 2OFW Ki = 17 uM ADX C10 H14 N5 O10 P S c1nc(c2c(n....
6 2OFX - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
7 1M7G - ADX C10 H14 N5 O10 P S c1nc(c2c(n....
8 1M7H - ADX C10 H14 N5 O10 P S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADX; Similar ligands found: 357
No: Ligand ECFP6 Tc MDL keys Tc
1 ADX 1 1
2 A2D 0.816901 0.873418
3 BA3 0.794521 0.873418
4 AP5 0.783784 0.873418
5 B4P 0.783784 0.873418
6 ADP 0.783784 0.873418
7 50T 0.776316 0.839506
8 A 0.774648 0.848101
9 AMP 0.774648 0.848101
10 AT4 0.773333 0.8875
11 AN2 0.773333 0.8625
12 M33 0.763158 0.8625
13 CA0 0.763158 0.851852
14 ATP 0.753247 0.873418
15 ACP 0.753247 0.851852
16 HEJ 0.753247 0.873418
17 AQP 0.74359 0.873418
18 PRX 0.74359 0.807229
19 APR 0.74359 0.873418
20 AR6 0.74359 0.873418
21 5FA 0.74359 0.873418
22 ABM 0.743243 0.82716
23 AGS 0.734177 0.9
24 AD9 0.734177 0.851852
25 SAP 0.734177 0.9
26 A12 0.723684 0.841463
27 AP2 0.723684 0.841463
28 SRA 0.716216 0.875
29 ANP 0.716049 0.851852
30 ACQ 0.716049 0.851852
31 5AL 0.707317 0.839506
32 PPS 0.707317 0.974684
33 ATF 0.698795 0.841463
34 AU1 0.696203 0.851852
35 SRP 0.690476 0.819277
36 6YZ 0.690476 0.851852
37 APC 0.679012 0.841463
38 TAT 0.674699 0.8875
39 T99 0.674699 0.8875
40 A22 0.674419 0.8625
41 ADV 0.670732 0.841463
42 RBY 0.670732 0.841463
43 OOB 0.666667 0.839506
44 25A 0.666667 0.85
45 8QN 0.666667 0.839506
46 5SV 0.666667 0.770115
47 A1R 0.659091 0.821429
48 AMO 0.659091 0.841463
49 PAJ 0.659091 0.802326
50 ADQ 0.659091 0.851852
51 4AD 0.659091 0.831325
52 A3R 0.659091 0.821429
53 LMS 0.657895 0.95
54 AHX 0.651685 0.811765
55 DLL 0.651685 0.839506
56 00A 0.651685 0.8
57 ADP PO3 0.650602 0.848101
58 OAD 0.644444 0.851852
59 9X8 0.644444 0.876543
60 3UK 0.644444 0.829268
61 SON 0.641975 0.819277
62 WAQ 0.637363 0.8
63 LAD 0.637363 0.781609
64 PR8 0.637363 0.772727
65 B5V 0.637363 0.819277
66 MAP 0.636364 0.831325
67 GAP 0.635294 0.807229
68 3OD 0.630435 0.851852
69 FYA 0.630435 0.817073
70 TXA 0.630435 0.841463
71 PTJ 0.630435 0.790698
72 BIS 0.630435 0.821429
73 NB8 0.630435 0.811765
74 1ZZ 0.630435 0.764045
75 ME8 0.630435 0.784091
76 25L 0.623656 0.8625
77 ALF ADP 0.62069 0.788235
78 ADP ALF 0.62069 0.788235
79 GGZ 0.617977 0.949367
80 9SN 0.617021 0.790698
81 VO4 ADP 0.613636 0.839506
82 ADP VO4 0.613636 0.839506
83 9ZD 0.611111 0.8
84 9ZA 0.611111 0.8
85 YAP 0.610526 0.809524
86 B5Y 0.610526 0.809524
87 FA5 0.610526 0.819277
88 B5M 0.610526 0.809524
89 5AS 0.609756 0.894118
90 ADN 0.605634 0.759494
91 XYA 0.605634 0.759494
92 RAB 0.605634 0.759494
93 XAH 0.604167 0.764045
94 AOC 0.6 0.740741
95 DAL AMP 0.6 0.817073
96 4UV 0.597938 0.809524
97 GTA 0.59596 0.784091
98 G3A 0.591837 0.811765
99 5N5 0.589041 0.7375
100 4UU 0.585859 0.809524
101 G5P 0.585859 0.811765
102 AFH 0.585859 0.802326
103 GA7 0.585859 0.819277
104 A4D 0.581081 0.759494
105 5CD 0.581081 0.725
106 DQV 0.58 0.8625
107 NAI 0.578431 0.821429
108 6V0 0.578431 0.811765
109 ADP BMA 0.574468 0.829268
110 LAQ 0.574257 0.804598
111 DTA 0.571429 0.753086
112 F2R 0.570093 0.766667
113 3DH 0.56962 0.719512
114 YLP 0.568627 0.747253
115 48N 0.568627 0.811765
116 A A 0.568421 0.82716
117 G5A 0.568182 0.894118
118 YLC 0.567308 0.764045
119 AP0 0.567308 0.811765
120 MTA 0.564103 0.719512
121 2A5 0.563218 0.807229
122 DND 0.563107 0.841463
123 NXX 0.563107 0.841463
124 4UW 0.563107 0.781609
125 NAX 0.563107 0.793103
126 UP5 0.563107 0.831325
127 TXD 0.563107 0.821429
128 JB6 0.5625 0.843373
129 A3P 0.559524 0.848101
130 EP4 0.558442 0.682353
131 TXE 0.557692 0.821429
132 TYM 0.557692 0.819277
133 OMR 0.557692 0.775281
134 7D5 0.556962 0.771084
135 ATR 0.556818 0.848101
136 PAP 0.556818 0.860759
137 MYR AMP 0.556701 0.744444
138 IOT 0.556604 0.73913
139 4TC 0.552381 0.811765
140 YLB 0.552381 0.747253
141 UPA 0.552381 0.821429
142 139 0.551402 0.793103
143 T5A 0.551402 0.766667
144 M2T 0.551282 0.705882
145 A5A 0.549451 0.926829
146 TAD 0.54902 0.823529
147 TSB 0.548387 0.939024
148 7D3 0.547619 0.795181
149 A4P 0.54717 0.75
150 ATP A A A 0.545455 0.8375
151 SSA 0.543478 0.916667
152 3AM 0.54321 0.8125
153 A2P 0.541176 0.835443
154 ITT 0.54023 0.825
155 7D4 0.54023 0.795181
156 54H 0.537634 0.904762
157 52H 0.537634 0.894118
158 VMS 0.537634 0.904762
159 A2R 0.537634 0.8625
160 ADJ 0.537037 0.775281
161 YLA 0.537037 0.747253
162 ZAS 0.536585 0.694118
163 J7C 0.535714 0.678161
164 AMP DBH 0.534653 0.807229
165 TYR AMP 0.534653 0.788235
166 5X8 0.534091 0.710843
167 HFD 0.533333 0.831325
168 AYB 0.53211 0.73913
169 CNA 0.53211 0.841463
170 53H 0.531915 0.894118
171 5CA 0.531915 0.916667
172 8X1 0.531915 0.863636
173 NVA LMS 0.53125 0.863636
174 6RE 0.53012 0.670455
175 AHZ 0.528846 0.764045
176 80F 0.526786 0.786517
177 M24 0.526316 0.772727
178 ARG AMP 0.524272 0.736264
179 7MD 0.524272 0.784091
180 AR6 AR6 0.524272 0.82716
181 DSH 0.52381 0.678161
182 NAD 0.522523 0.839506
183 BTX 0.522523 0.766667
184 COD 0.522523 0.76087
185 6AD 0.521739 0.823529
186 NSS 0.520833 0.916667
187 LSS 0.520833 0.873563
188 DSZ 0.520833 0.916667
189 KAA 0.520408 0.863636
190 P5A 0.520408 0.853933
191 GSU 0.520408 0.894118
192 BT5 0.517857 0.758242
193 IMO 0.517647 0.8125
194 A3N 0.517647 0.710843
195 9K8 0.515152 0.782609
196 A3D 0.513274 0.829268
197 2AM 0.512195 0.825
198 S4M 0.511628 0.645161
199 GJV 0.511628 0.662921
200 V3L 0.51087 0.85
201 LEU LMS 0.510204 0.863636
202 LPA AMP 0.509434 0.784091
203 MAO 0.505747 0.692308
204 SAH 0.5 0.694118
205 AF3 ADP 3PG 0.5 0.761364
206 YLY 0.5 0.73913
207 SFG 0.5 0.678571
208 NAE 0.495726 0.809524
209 7MC 0.495413 0.766667
210 YSA 0.495146 0.894118
211 NA7 0.494949 0.841463
212 AVV 0.494845 0.811765
213 A7D 0.494382 0.722892
214 OVE 0.494118 0.839506
215 5AD 0.493333 0.670886
216 EAD 0.491667 0.793103
217 NAQ 0.491525 0.790698
218 DZD 0.491228 0.802326
219 AAT 0.489362 0.662921
220 A5D 0.48913 0.753086
221 SA8 0.48913 0.644444
222 PGS 0.488889 0.821429
223 71V 0.488636 0.821429
224 ZID 0.487395 0.829268
225 N0B 0.487395 0.747253
226 8PZ 0.485437 0.916667
227 ARU 0.484848 0.761364
228 AV2 0.484211 0.804878
229 SAI 0.483871 0.666667
230 DAT 0.483516 0.795181
231 NAJ PZO 0.482759 0.770115
232 4TA 0.482456 0.736264
233 DTP 0.478723 0.795181
234 3AT 0.478723 0.85
235 P1H 0.475806 0.775281
236 EEM 0.473684 0.630435
237 WSA 0.472727 0.904762
238 MHZ 0.472527 0.638298
239 7C5 0.471698 0.72093
240 D5M 0.471264 0.771084
241 DA 0.471264 0.771084
242 A3G 0.471264 0.722892
243 AMP NAD 0.469565 0.817073
244 G A A A 0.469565 0.770115
245 Y3J 0.468354 0.654321
246 6C6 0.468085 0.776471
247 7D7 0.467532 0.670732
248 NAJ PYZ 0.466667 0.736264
249 NDE 0.464 0.819277
250 S7M 0.463918 0.666667
251 SMM 0.463918 0.663043
252 SAM 0.463158 0.666667
253 6IA 0.463158 0.741573
254 4YB 0.462963 0.873563
255 SFD 0.461538 0.83871
256 NJP 0.46087 0.831325
257 EO7 0.460674 0.904762
258 U A 0.457627 0.8
259 6FA 0.457364 0.766667
260 0WD 0.456897 0.811765
261 A G 0.456897 0.77907
262 FB0 0.456693 0.71875
263 NDC 0.456693 0.790698
264 NEC 0.454545 0.674699
265 2SA 0.453608 0.819277
266 U A G G 0.452991 0.77907
267 A6D 0.45098 0.696629
268 PO4 PO4 A A A A PO4 0.45098 0.8125
269 A A A 0.45098 0.817073
270 FDA 0.449612 0.741935
271 AAM 0.449438 0.848101
272 DDS 0.447917 0.771084
273 62F 0.447761 0.784091
274 Z5A 0.447154 0.712766
275 AMZ 0.447059 0.802469
276 C2R 0.447059 0.792683
277 649 0.446429 0.853933
278 A3S 0.445652 0.731707
279 7DD 0.445652 0.860759
280 0UM 0.445545 0.637363
281 NDP 0.443478 0.811765
282 RGT 0.443396 0.841463
283 101 0.443182 0.771084
284 8Q2 0.442478 0.885057
285 62X 0.441176 0.610526
286 N6P 0.441176 0.8
287 FAD 0.439394 0.775281
288 FAS 0.439394 0.775281
289 AIR 0.439024 0.7875
290 KB1 0.438095 0.637363
291 128 0.4375 0.691489
292 K15 0.436893 0.623656
293 NIA 0.436782 0.727273
294 A3T 0.43617 0.740741
295 ODP 0.435897 0.802326
296 GEK 0.435644 0.709302
297 S8M 0.435644 0.709302
298 6K6 0.435644 0.814815
299 V1N 0.435185 0.82716
300 AS 0.433333 0.797619
301 7RA 0.433333 0.8375
302 SLU 0.433333 0.883721
303 7DT 0.431579 0.860759
304 NPW 0.431034 0.784091
305 RFL 0.430657 0.75
306 8BR 0.428571 0.797619
307 SXZ 0.428571 0.666667
308 TXP 0.42735 0.811765
309 NZQ 0.42735 0.802326
310 NVA 2AD 0.427083 0.689655
311 3AD 0.426829 0.725
312 FNK 0.426471 0.71875
313 APU 0.426087 0.788235
314 A U 0.426087 0.788235
315 TM1 0.424528 0.688172
316 FAY 0.423358 0.784091
317 VRT 0.42268 0.697674
318 SO8 0.42268 0.714286
319 7RP 0.422222 0.810127
320 26A 0.421687 0.690476
321 2VA 0.421053 0.722892
322 12D 0.419643 0.698925
323 RP1 0.41573 0.82716
324 ACK 0.41573 0.775
325 QQY 0.41573 0.780488
326 SP1 0.41573 0.82716
327 PUA 0.414634 0.781609
328 TAP 0.412698 0.843373
329 CC5 0.4125 0.734177
330 3L1 0.409639 0.698795
331 3D1 0.409639 0.698795
332 CMP 0.408602 0.810127
333 2BA 0.408602 0.822785
334 9JJ 0.408451 0.784091
335 XNP 0.408333 0.772727
336 GP3 0.408163 0.811765
337 DCA 0.406504 0.734043
338 ETB 0.406504 0.741935
339 GMV 0.405941 0.790698
340 NAP 0.404762 0.829268
341 2FA 0.404762 0.73494
342 QQX 0.404494 0.792683
343 GDP 0.40404 0.809524
344 P5F 0.402778 0.734043
345 FAI 0.402174 0.802469
346 RMB 0.402174 0.7625
347 P2P 0.402174 0.790123
348 JLN 0.402174 0.780488
349 GCP 0.401961 0.790698
350 ANZ 0.401786 0.707865
351 1DG 0.401575 0.811765
352 DG1 0.401575 0.811765
353 COA 0.4 0.752688
354 5F1 0.4 0.642857
355 0T1 0.4 0.734043
356 103 0.4 0.73494
357 GNH 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CB8; Ligand: ADX; 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: 5cb8.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5CB8; Ligand: ADX; 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: 5cb8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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