Receptor
PDB id Resolution Class Description Source Keywords
1V47 2.49 Å EC: 2.7.7.4 CRYSTAL STRUCTURE OF ATP SULFURYLASE FROM THERMUS THERMOPHILLUS HB8 IN COMPLEX WITH APS THERMUS THERMOPHILUS PRODUCT BINDING COMPLEX ZINC RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF A NOVEL ZINC-BINDING ATP SULFURYLASE FROM THERMUS THERMOPHILUS HB8 BIOCHEMISTRY V. 43 4111 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADX A:564;
B:574;
 Valid;
Valid;
 none;
none;
 submit data
427.284 C10 H14 N5 O10 P S c1nc(...
CL A:602;
A:606;
A:607;
A:608;
B:603;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
NA A:603;
A:604;
A:605;
B:604;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
ZN A:601;
B:602;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1V47 2.49 Å EC: 2.7.7.4 CRYSTAL STRUCTURE OF ATP SULFURYLASE FROM THERMUS THERMOPHILLUS HB8 IN COMPLEX WITH APS THERMUS THERMOPHILUS PRODUCT BINDING COMPLEX ZINC RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF A NOVEL ZINC-BINDING ATP SULFURYLASE FROM THERMUS THERMOPHILUS HB8 BIOCHEMISTRY V. 43 4111 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1V47 - 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 4 families.
1 1V47 - ADX C10 H14 N5 O10 P 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 4 families.
1 1V47 - ADX C10 H14 N5 O10 P S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADX; Similar ligands found: 413
No: Ligand ECFP6 Tc MDL keys Tc
1 ADX 1 1
2 A2D 0.816901 0.873418
3 BA3 0.794521 0.873418
4 B4P 0.783784 0.873418
5 ADP 0.783784 0.873418
6 AP5 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 CA0 0.763158 0.851852
13 M33 0.763158 0.8625
14 HEJ 0.753247 0.873418
15 ACP 0.753247 0.851852
16 KG4 0.753247 0.851852
17 ATP 0.753247 0.873418
18 AQP 0.74359 0.873418
19 APR 0.74359 0.873418
20 5FA 0.74359 0.873418
21 AR6 0.74359 0.873418
22 PRX 0.74359 0.807229
23 ABM 0.743243 0.82716
24 45A 0.743243 0.82716
25 AMP MG 0.739726 0.835443
26 AD9 0.734177 0.851852
27 AGS 0.734177 0.9
28 A12 0.723684 0.841463
29 AP2 0.723684 0.841463
30 SRA 0.716216 0.875
31 ACQ 0.716049 0.851852
32 ANP 0.716049 0.851852
33 5AL 0.707317 0.839506
34 PPS 0.707317 0.974684
35 8LE 0.707317 0.809524
36 ATF 0.698795 0.841463
37 AU1 0.696203 0.851852
38 6YZ 0.690476 0.851852
39 8LH 0.690476 0.819277
40 SRP 0.690476 0.819277
41 OZV 0.686047 0.873418
42 ADP MG 0.683544 0.848101
43 ADP BEF 0.683544 0.848101
44 HQG 0.682353 0.8625
45 APC 0.679012 0.841463
46 T99 0.674699 0.8875
47 TAT 0.674699 0.8875
48 QA7 0.674419 0.809524
49 8LQ 0.674419 0.819277
50 A22 0.674419 0.8625
51 RBY 0.670732 0.841463
52 ADV 0.670732 0.841463
53 APC MG 0.670732 0.82716
54 OOB 0.666667 0.839506
55 5SV 0.666667 0.770115
56 25A 0.666667 0.85
57 8QN 0.666667 0.839506
58 A1R 0.659091 0.821429
59 AMO 0.659091 0.841463
60 ADQ 0.659091 0.851852
61 PAJ 0.659091 0.802326
62 4AD 0.659091 0.831325
63 A3R 0.659091 0.821429
64 LMS 0.657895 0.95
65 AHX 0.651685 0.811765
66 DLL 0.651685 0.839506
67 00A 0.651685 0.8
68 JNT 0.651685 0.851852
69 ATP MG 0.650602 0.848101
70 ADP PO3 0.650602 0.848101
71 V2G 0.647059 0.790698
72 3UK 0.644444 0.829268
73 9X8 0.644444 0.876543
74 OAD 0.644444 0.851852
75 BEF ADP 0.642857 0.82716
76 SON 0.641975 0.819277
77 LAD 0.637363 0.781609
78 WAQ 0.637363 0.8
79 B5V 0.637363 0.819277
80 PR8 0.637363 0.772727
81 MAP 0.636364 0.831325
82 GAP 0.635294 0.807229
83 PTJ 0.630435 0.790698
84 FYA 0.630435 0.817073
85 1ZZ 0.630435 0.764045
86 3OD 0.630435 0.851852
87 TXA 0.630435 0.841463
88 NB8 0.630435 0.811765
89 BIS 0.630435 0.821429
90 ME8 0.630435 0.784091
91 25L 0.623656 0.8625
92 ALF ADP 0.62069 0.788235
93 ANP MG 0.62069 0.839506
94 VO4 ADP 0.62069 0.829268
95 GGZ 0.617977 0.949367
96 9SN 0.617021 0.790698
97 9ZA 0.611111 0.8
98 9ZD 0.611111 0.8
99 KMQ 0.610526 0.841463
100 B5M 0.610526 0.809524
101 FA5 0.610526 0.819277
102 B5Y 0.610526 0.809524
103 5AS 0.609756 0.894118
104 ADN 0.605634 0.759494
105 XYA 0.605634 0.759494
106 RAB 0.605634 0.759494
107 XAH 0.604167 0.764045
108 DAL AMP 0.6 0.817073
109 AOC 0.6 0.740741
110 4UV 0.597938 0.809524
111 GTA 0.59596 0.784091
112 G3A 0.591837 0.811765
113 5N5 0.589041 0.7375
114 4UU 0.585859 0.809524
115 G5P 0.585859 0.811765
116 AFH 0.585859 0.802326
117 GA7 0.585859 0.819277
118 A4D 0.581081 0.759494
119 5CD 0.581081 0.725
120 DQV 0.58 0.8625
121 6V0 0.578431 0.811765
122 NAI 0.578431 0.821429
123 ADP BMA 0.574468 0.829268
124 LAQ 0.574257 0.804598
125 DTA 0.571429 0.753086
126 F2R 0.570093 0.766667
127 3DH 0.56962 0.719512
128 YLP 0.568627 0.747253
129 48N 0.568627 0.811765
130 G5A 0.568182 0.894118
131 YLC 0.567308 0.764045
132 AP0 0.567308 0.811765
133 MTA 0.564103 0.719512
134 2A5 0.563218 0.807229
135 TXD 0.563107 0.821429
136 UP5 0.563107 0.831325
137 DND 0.563107 0.841463
138 NAX 0.563107 0.793103
139 4UW 0.563107 0.781609
140 JB6 0.5625 0.843373
141 A3P 0.559524 0.848101
142 EP4 0.558442 0.682353
143 OMR 0.557692 0.775281
144 TXE 0.557692 0.821429
145 TYM 0.557692 0.819277
146 7D5 0.556962 0.771084
147 PAP 0.556818 0.860759
148 ATR 0.556818 0.848101
149 MYR AMP 0.556701 0.744444
150 IOT 0.556604 0.73913
151 YLB 0.552381 0.747253
152 4TC 0.552381 0.811765
153 UPA 0.552381 0.821429
154 L3W 0.552381 0.841463
155 H1Q 0.551724 0.814815
156 T5A 0.551402 0.766667
157 139 0.551402 0.793103
158 M2T 0.551282 0.705882
159 A5A 0.549451 0.926829
160 TAD 0.54902 0.823529
161 TSB 0.548387 0.939024
162 7D3 0.547619 0.795181
163 A4P 0.54717 0.75
164 ATP A A A 0.545455 0.8375
165 ATP A 0.545455 0.8375
166 SSA 0.543478 0.916667
167 3AM 0.54321 0.8125
168 A2P 0.541176 0.835443
169 ITT 0.54023 0.825
170 7D4 0.54023 0.795181
171 VMS 0.537634 0.904762
172 A2R 0.537634 0.8625
173 54H 0.537634 0.904762
174 52H 0.537634 0.894118
175 ADJ 0.537037 0.775281
176 YLA 0.537037 0.747253
177 ZAS 0.536585 0.694118
178 J7C 0.535714 0.678161
179 AMP DBH 0.534653 0.807229
180 5X8 0.534091 0.710843
181 JSQ 0.533333 0.831325
182 HFD 0.533333 0.831325
183 AYB 0.53211 0.73913
184 CNA 0.53211 0.841463
185 8X1 0.531915 0.863636
186 53H 0.531915 0.894118
187 5CA 0.531915 0.916667
188 NVA LMS 0.53125 0.863636
189 6RE 0.53012 0.670455
190 AHZ 0.528846 0.764045
191 80F 0.526786 0.786517
192 M24 0.526316 0.772727
193 7MD 0.524272 0.784091
194 ARG AMP 0.524272 0.736264
195 AR6 AR6 0.524272 0.82716
196 DSH 0.52381 0.678161
197 BTX 0.522523 0.766667
198 COD 0.522523 0.76087
199 NAD 0.522523 0.839506
200 6AD 0.521739 0.823529
201 NSS 0.520833 0.916667
202 LSS 0.520833 0.873563
203 DSZ 0.520833 0.916667
204 KAA 0.520408 0.863636
205 P5A 0.520408 0.853933
206 GSU 0.520408 0.894118
207 BT5 0.517857 0.758242
208 IMO 0.517647 0.8125
209 A3N 0.517647 0.710843
210 O02 0.516484 0.811765
211 9K8 0.515152 0.782609
212 A3D 0.513274 0.829268
213 2AM 0.512195 0.825
214 S4M 0.511628 0.645161
215 6MZ 0.511628 0.814815
216 GJV 0.511628 0.662921
217 V3L 0.51087 0.85
218 LEU LMS 0.510204 0.8
219 LPA AMP 0.509434 0.784091
220 D4F 0.508621 0.784091
221 MAO 0.505747 0.692308
222 YLY 0.5 0.73913
223 ALF ADP 3PG 0.5 0.761364
224 AF3 ADP 3PG 0.5 0.761364
225 SAH 0.5 0.694118
226 SFG 0.5 0.678571
227 NWW 0.5 0.683544
228 NAE 0.495726 0.809524
229 7MC 0.495413 0.766667
230 NAD TDB 0.495413 0.82716
231 NAD IBO 0.495413 0.82716
232 YSA 0.495146 0.894118
233 B1U 0.495146 0.844444
234 NA7 0.494949 0.841463
235 AVV 0.494845 0.811765
236 A7D 0.494382 0.722892
237 OVE 0.494118 0.839506
238 5AD 0.493333 0.670886
239 EAD 0.491667 0.793103
240 NAQ 0.491525 0.790698
241 DZD 0.491228 0.802326
242 NO7 0.489583 0.819277
243 AAT 0.489362 0.662921
244 A5D 0.48913 0.753086
245 SA8 0.48913 0.644444
246 PGS 0.488889 0.821429
247 71V 0.488636 0.821429
248 ZID 0.487395 0.829268
249 N0B 0.487395 0.747253
250 8PZ 0.485437 0.916667
251 K3K 0.485437 0.72619
252 ARU 0.484848 0.761364
253 AV2 0.484211 0.804878
254 SAI 0.483871 0.666667
255 DAT 0.483516 0.795181
256 CUU 0.483516 0.85
257 NAJ PZO 0.482759 0.770115
258 4TA 0.482456 0.736264
259 3AT 0.478723 0.85
260 DTP 0.478723 0.795181
261 K3E 0.47619 0.717647
262 P1H 0.475806 0.775281
263 J4G 0.475248 0.809524
264 38V 0.475 0.784091
265 EEM 0.473684 0.630435
266 WSA 0.472727 0.904762
267 MHZ 0.472527 0.638298
268 7C5 0.471698 0.72093
269 D5M 0.471264 0.771084
270 A3G 0.471264 0.722892
271 DA 0.471264 0.771084
272 AMP NAD 0.469565 0.817073
273 Y3J 0.468354 0.654321
274 6C6 0.468085 0.776471
275 KOY 0.46789 0.72619
276 7D7 0.467532 0.670732
277 LQJ 0.466667 0.82716
278 NAJ PYZ 0.466667 0.736264
279 QXP 0.464646 0.837209
280 NDE 0.464 0.819277
281 SMM 0.463918 0.663043
282 S7M 0.463918 0.666667
283 6IA 0.463158 0.741573
284 SAM 0.463158 0.666667
285 4YB 0.462963 0.873563
286 SFD 0.461538 0.83871
287 NJP 0.46087 0.831325
288 EO7 0.460674 0.904762
289 6FA 0.457364 0.766667
290 0WD 0.456897 0.811765
291 NDC 0.456693 0.790698
292 FB0 0.456693 0.71875
293 NEC 0.454545 0.674699
294 2SA 0.453608 0.819277
295 K2W 0.45283 0.674157
296 A6D 0.45098 0.696629
297 PO4 PO4 A A A A PO4 0.45098 0.8125
298 QXG 0.45098 0.827586
299 FDA 0.449612 0.741935
300 AAM 0.449438 0.848101
301 V47 0.44898 0.707317
302 DDS 0.447917 0.771084
303 62F 0.447761 0.784091
304 Z5A 0.447154 0.712766
305 C2R 0.447059 0.792683
306 AMZ 0.447059 0.802469
307 K2K 0.446602 0.670455
308 R2V 0.446602 0.837209
309 649 0.446429 0.853933
310 7DD 0.445652 0.860759
311 A3S 0.445652 0.731707
312 0UM 0.445545 0.637363
313 NDP 0.443478 0.811765
314 RGT 0.443396 0.841463
315 101 0.443182 0.771084
316 8Q2 0.442478 0.885057
317 O05 0.442308 0.75
318 NWQ 0.44186 0.666667
319 N6P 0.441176 0.8
320 62X 0.441176 0.610526
321 K2H 0.441176 0.686047
322 KY2 0.44 0.648352
323 FAD 0.439394 0.775281
324 FAS 0.439394 0.775281
325 AIR 0.439024 0.7875
326 N5O 0.438202 0.690476
327 KB1 0.438095 0.637363
328 128 0.4375 0.691489
329 K15 0.436893 0.623656
330 NIA 0.436782 0.727273
331 A3T 0.43617 0.740741
332 ODP 0.435897 0.802326
333 S8M 0.435644 0.709302
334 6K6 0.435644 0.814815
335 GEK 0.435644 0.709302
336 V1N 0.435185 0.82716
337 K38 0.433962 0.705882
338 AS 0.433333 0.797619
339 SLU 0.433333 0.883721
340 7RA 0.433333 0.8375
341 7DT 0.431579 0.860759
342 KYB 0.431373 0.648352
343 NPW 0.431034 0.784091
344 RFL 0.430657 0.75
345 N5A 0.428571 0.666667
346 8BR 0.428571 0.797619
347 SXZ 0.428571 0.666667
348 NZQ 0.42735 0.802326
349 TXP 0.42735 0.811765
350 NVA 2AD 0.427083 0.689655
351 3AD 0.426829 0.725
352 FNK 0.426471 0.71875
353 APU 0.426087 0.788235
354 KYE 0.425926 0.634409
355 K3H 0.425926 0.681818
356 TM1 0.424528 0.688172
357 FAY 0.423358 0.784091
358 SO8 0.42268 0.714286
359 VRT 0.42268 0.697674
360 7RP 0.422222 0.810127
361 26A 0.421687 0.690476
362 PLP AAD 0.421488 0.726316
363 2VA 0.421053 0.722892
364 12D 0.419643 0.698925
365 KL2 0.418605 0.73494
366 OZP 0.415929 0.662921
367 ACK 0.41573 0.775
368 SP1 0.41573 0.82716
369 RP1 0.41573 0.82716
370 QQY 0.41573 0.780488
371 K2R 0.415094 0.77381
372 PUA 0.414634 0.781609
373 DZ4 0.414141 0.776471
374 TAP 0.412698 0.843373
375 CC5 0.4125 0.734177
376 9BG 0.411765 0.790698
377 NAD BBN 0.411765 0.766667
378 KY5 0.411215 0.659091
379 KXW 0.410714 0.644444
380 3L1 0.409639 0.698795
381 3D1 0.409639 0.698795
382 2BA 0.408602 0.822785
383 CMP 0.408602 0.810127
384 9JJ 0.408451 0.784091
385 XNP 0.408333 0.772727
386 GP3 0.408163 0.811765
387 HZ2 0.40708 0.666667
388 DCA 0.406504 0.734043
389 ETB 0.406504 0.741935
390 GMV 0.405941 0.790698
391 NAD CJ3 0.405797 0.78022
392 KY8 0.40566 0.662921
393 Q34 0.405172 0.617021
394 2FA 0.404762 0.73494
395 NAP 0.404762 0.829268
396 QQX 0.404494 0.792683
397 NX8 0.40404 0.651685
398 GDP 0.40404 0.809524
399 U4Y 0.403509 0.689655
400 P5F 0.402778 0.734043
401 JLN 0.402174 0.780488
402 FAI 0.402174 0.802469
403 RMB 0.402174 0.7625
404 P2P 0.402174 0.790123
405 GCP 0.401961 0.790698
406 ANZ 0.401786 0.707865
407 DG1 0.401575 0.811765
408 1DG 0.401575 0.811765
409 COA 0.4 0.752688
410 GNH 0.4 0.8
411 103 0.4 0.73494
412 5F1 0.4 0.642857
413 0T1 0.4 0.734043
Similar Ligands (3D)
Ligand no: 1; Ligand: ADX; Similar ligands found: 35
No: Ligand Similarity coefficient
1 IDP 0.9446
2 GDP MG 0.9338
3 CDP 0.9253
4 DGI 0.9232
5 UDP 0.9224
6 TYD 0.9182
7 DUD 0.9092
8 GP2 0.9062
9 ADP AF3 0.9055
10 NWZ 0.9004
11 M7G 0.8959
12 GCQ 0.8956
13 UC5 0.8943
14 C8M 0.8940
15 D4D 0.8928
16 DUN 0.8904
17 IMP 0.8901
18 FMP 0.8852
19 YYY 0.8846
20 G 0.8846
21 A8M 0.8816
22 44P 0.8791
23 8OP 0.8766
24 5GP 0.8760
25 7XL 0.8742
26 XMP 0.8723
27 8GD 0.8721
28 MGT 0.8706
29 GTP 0.8660
30 DG 0.8645
31 8GM 0.8628
32 GNP 0.8588
33 6MA 0.8580
34 O8M 0.8560
35 TBD 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V47; 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: 1v47.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1V47; 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: 1v47.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback