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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 2 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 2 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 2 families.
1 1V47 - 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 : 1V47; Ligand: ADX; Similar sites found with APoc: 115
This union binding pocket(no: 1) in the query (biounit: 1v47.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5G3L SIA None
2 5D63 FUC GLA GLA 1.02389
3 1O6B ADP 1.18343
4 1R6T TYM 1.43266
5 1R6U TYM 1.43266
6 5MZI FAD 1.43266
7 5MZI FYK 1.43266
8 6H3O FAD 1.43266
9 1GPM AMP 1.7192
10 1NAA 6FA 1.7192
11 2UUU PL3 1.7192
12 2UUU FAD 1.7192
13 5AE2 FAD 2.00573
14 5AE2 FYC 2.00573
15 1TB4 PEJ 2.00573
16 2H29 DND 2.1164
17 3ZIU LSS 2.29226
18 5MUL BDP 2.29226
19 5TCI MLI 2.29226
20 2Z3Y F2N 2.29226
21 1PCA CIT 2.29226
22 1Z82 G3P 2.38806
23 1Z82 G3H 2.38806
24 1YY5 FAD 2.5788
25 2F9W PAU 2.58303
26 3I51 45C 2.59259
27 4MOB ADP 2.71084
28 5T2U NAP 2.82258
29 1GPE FAD 2.86533
30 1ONX ASP 2.86533
31 1WRA PC 2.92208
32 5XK9 DMA 3.01724
33 1MAI I3P 3.05344
34 2EUG URA 3.05677
35 2BOY BHO 3.14961
36 2X1L ADN 3.15186
37 5XET ME8 3.15186
38 1U6R IOM 3.15186
39 5LLT DND 3.28639
40 4J75 TYM 3.4384
41 2YG3 FAD 3.4384
42 3BP1 GUN 3.44828
43 4JD0 1KH 3.58566
44 5YJ1 6EL 3.6036
45 5YJ0 EF2 3.6036
46 5ZDK ATP 3.72493
47 2VVL FAD 3.72493
48 6CHP F0Y 3.72671
49 1KQN NAD 3.94265
50 1K4M NAD 4.22535
51 2P69 PLP 4.24837
52 5Y0Q APC 4.29799
53 5Y0N ATP 4.29799
54 2V0C LEU LMS 4.29799
55 3C8Z 5CA 4.29799
56 1NUS NMN 4.36508
57 4IRP UDP 4.38247
58 1TE2 PGA 4.42478
59 4G86 BNT 4.57746
60 2PID YSA 4.58453
61 4NDN PPK 4.58453
62 2B6N ALA PRO THR 4.67626
63 1F9A ATP 4.7619
64 1YID ATP 4.87106
65 5VN0 FAD 4.87106
66 4KBA 1QM 5.13595
67 2WTN FER 5.17928
68 1RM6 PCD 5.24691
69 3ND6 ATP 5.26316
70 1YUM NCN 5.3719
71 4M3P HCS 5.44413
72 4UP4 GAL NAG 5.44413
73 5DK4 ATP 5.47112
74 5DK4 5BX 5.47112
75 1SBR VIB 5.5
76 4KOT CE3 5.55556
77 3K9W 4PS 5.88235
78 3K9W ADE 5.88235
79 3KFL ME8 6.01719
80 5YJS SAL 6.01719
81 2VBQ BSJ 6.06061
82 5O0B 9FE 6.17284
83 4NAT ADP 6.25
84 4NAT 2W5 6.25
85 1U3G ADP 6.34921
86 4XJ2 FMN 6.38298
87 3AFH GSU 6.59026
88 3HCH RSM 6.84932
89 4K30 NLG 6.875
90 5MBX SP5 6.87679
91 5MBX FAD 6.87679
92 5NM7 GLY 7.14286
93 5JH2 A2P 7.41935
94 1PFY MSP 7.44986
95 5V49 8WA 7.44986
96 3HL4 CDC 7.62712
97 2P6W FLC 7.98122
98 3RWO GDP 8.10811
99 3COW 52H 8.63787
100 4O0L NDP 8.72727
101 3OKA GDD 8.88252
102 5Y0T TAT 9.16905
103 3KV8 FAH 9.35252
104 3B6O TMP 10.1215
105 5N5U AMP 11.1465
106 5X3D 7XL 11.875
107 3W68 4PT 12.0301
108 4OOE FOM 12.3209
109 2X3F APC 12.6316
110 1PVC ILE SER GLU VAL 12.9151
111 3UC5 ATP 13.3758
112 2QTR NXX 14.8148
113 1XPJ TLA 15.0794
114 3LQV ADE 30.7692
115 1N1D C2G 34.8837
Pocket No.: 2; Query (leader) PDB : 1V47; Ligand: ADX; Similar sites found with APoc: 56
This union binding pocket(no: 2) in the query (biounit: 1v47.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3QWI NAP 1.85185
2 3QWI CUE 1.85185
3 4UCI ADN 2.00573
4 4YDD MGD 2.29226
5 4YDD MD1 2.29226
6 5UR0 NAD 2.29226
7 3OID NDP 2.32558
8 2Q4W FAD 2.5788
9 5FM0 WAQ 2.69231
10 4D42 NAP 2.83688
11 4D42 W0I 2.83688
12 4U03 TLL 2.86533
13 4U03 GTP 2.86533
14 1R27 MGD 2.86533
15 1NX0 ALA LYS ALA ILE ALA 2.89017
16 2VZ0 NAP 2.98507
17 2VZ0 D64 2.98507
18 2WD7 NAP 2.98507
19 1G8K MGD 3.00752
20 5XK9 GST 3.01724
21 4D52 GXL 3.1746
22 5EO8 TFU 3.21543
23 2VBF TPP 3.4384
24 5YIZ EF2 3.6036
25 1MXH DHF 3.62319
26 1MXH NAP 3.62319
27 6F97 FAD 4.01146
28 1NUS APC 4.36508
29 4GNC ASO 4.68227
30 1S9A BEZ 5.83658
31 4P8K 38C 6.87679
32 4P8K FAD 6.87679
33 1KKR 2AS 7.73639
34 5MB4 NAG 8.59599
35 5CIC 51R 9.25926
36 3RMK BML 9.63855
37 3VPB GLU 10.7143
38 2HJR CIT 10.9756
39 4CMI NAP 11.8056
40 3JQ8 NAP 11.8056
41 4CLR NAP 11.8056
42 3JQG NAP 11.8056
43 4CLO NAP 11.8056
44 4CME NAP 11.8056
45 4CM4 NAP 11.8056
46 3BMO NAP 11.8056
47 3JQF NAP 11.8056
48 4CM8 NAP 11.8056
49 5K6A NAP 11.8056
50 5JDC NAP 11.8056
51 3BMQ NAP 11.8056
52 5JCJ NAP 11.8056
53 3JQB NAP 11.8056
54 3BMN NAP 11.8056
55 4CM9 NAP 11.8056
56 1L5Y BEF 12.2581
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