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: 344
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 AN2 0.773333 0.8625
11 CA0 0.763158 0.851852
12 M33 0.763158 0.8625
13 ACP 0.753247 0.851852
14 ATP 0.753247 0.873418
15 AR6 0.74359 0.873418
16 AQP 0.74359 0.873418
17 APR 0.74359 0.873418
18 5FA 0.74359 0.873418
19 PRX 0.74359 0.807229
20 ABM 0.743243 0.82716
21 AD9 0.734177 0.851852
22 SAP 0.734177 0.9
23 AGS 0.734177 0.9
24 AMP MG 0.72973 0.804878
25 A12 0.723684 0.841463
26 AP2 0.723684 0.841463
27 SRA 0.716216 0.875
28 ANP 0.716049 0.851852
29 ACQ 0.716049 0.851852
30 PPS 0.707317 0.974684
31 5AL 0.707317 0.839506
32 ATF 0.698795 0.841463
33 AU1 0.696203 0.851852
34 SRP 0.690476 0.819277
35 APC 0.679012 0.841463
36 ADP MG 0.675 0.817073
37 TAT 0.674699 0.8875
38 A22 0.674419 0.8625
39 ADV 0.670732 0.841463
40 RBY 0.670732 0.841463
41 8QN 0.666667 0.839506
42 OOB 0.666667 0.839506
43 ADP BEF 0.666667 0.797619
44 5SV 0.666667 0.770115
45 25A 0.666667 0.85
46 BEF ADP 0.666667 0.797619
47 4AD 0.659091 0.831325
48 PAJ 0.659091 0.802326
49 A1R 0.659091 0.821429
50 ADQ 0.659091 0.851852
51 AMO 0.659091 0.841463
52 AHX 0.651685 0.811765
53 00A 0.651685 0.8
54 DLL 0.651685 0.839506
55 ADP PO3 0.650602 0.848101
56 3UK 0.644444 0.829268
57 OAD 0.644444 0.851852
58 ATP MG 0.642857 0.817073
59 SON 0.641975 0.819277
60 LAD 0.637363 0.781609
61 PR8 0.637363 0.772727
62 WAQ 0.637363 0.8
63 MAP 0.636364 0.831325
64 GAP 0.635294 0.807229
65 3OD 0.630435 0.851852
66 PTJ 0.630435 0.790698
67 NB8 0.630435 0.811765
68 TXA 0.630435 0.841463
69 1ZZ 0.630435 0.764045
70 BIS 0.630435 0.821429
71 ME8 0.630435 0.784091
72 FYA 0.630435 0.817073
73 25L 0.623656 0.8625
74 ALF ADP 0.62069 0.788235
75 ADP ALF 0.62069 0.788235
76 GGZ 0.617977 0.949367
77 9SN 0.617021 0.790698
78 ADP VO4 0.613636 0.839506
79 ANP MG 0.613636 0.809524
80 VO4 ADP 0.613636 0.839506
81 YAP 0.610526 0.809524
82 FA5 0.610526 0.819277
83 5AS 0.609756 0.894118
84 XYA 0.605634 0.759494
85 ADN 0.605634 0.759494
86 RAB 0.605634 0.759494
87 XAH 0.604167 0.764045
88 DAL AMP 0.6 0.817073
89 AOC 0.6 0.740741
90 4UV 0.597938 0.809524
91 GTA 0.59596 0.784091
92 G3A 0.591837 0.811765
93 5N5 0.589041 0.7375
94 4UU 0.585859 0.809524
95 G5P 0.585859 0.811765
96 AFH 0.585859 0.802326
97 5CD 0.581081 0.725
98 A4D 0.581081 0.759494
99 6V0 0.578431 0.811765
100 NAI 0.578431 0.821429
101 ADP BMA 0.574468 0.829268
102 LAQ 0.574257 0.804598
103 DTA 0.571429 0.753086
104 3DH 0.56962 0.719512
105 YLP 0.568627 0.747253
106 48N 0.568627 0.811765
107 A A 0.568421 0.82716
108 G5A 0.568182 0.894118
109 YLC 0.567308 0.764045
110 AP0 0.567308 0.811765
111 MTA 0.564103 0.719512
112 2A5 0.563218 0.807229
113 TXD 0.563107 0.821429
114 UP5 0.563107 0.831325
115 NAX 0.563107 0.793103
116 NXX 0.563107 0.841463
117 DND 0.563107 0.841463
118 4UW 0.563107 0.781609
119 JB6 0.5625 0.843373
120 A3P 0.559524 0.848101
121 EP4 0.558442 0.682353
122 TYM 0.557692 0.819277
123 TXE 0.557692 0.821429
124 OMR 0.557692 0.775281
125 7D5 0.556962 0.771084
126 PAP 0.556818 0.860759
127 ATR 0.556818 0.848101
128 MYR AMP 0.556701 0.744444
129 IOT 0.556604 0.73913
130 UPA 0.552381 0.821429
131 4TC 0.552381 0.811765
132 YLB 0.552381 0.747253
133 T5A 0.551402 0.766667
134 139 0.551402 0.793103
135 M2T 0.551282 0.705882
136 A5A 0.549451 0.926829
137 TAD 0.54902 0.823529
138 TSB 0.548387 0.939024
139 7D3 0.547619 0.795181
140 A4P 0.54717 0.75
141 ATP A A A 0.545455 0.8375
142 SSA 0.543478 0.916667
143 3AM 0.54321 0.8125
144 A2P 0.541176 0.835443
145 7D4 0.54023 0.795181
146 ITT 0.54023 0.825
147 TYR AMP 0.54 0.797619
148 VMS 0.537634 0.904762
149 52H 0.537634 0.894118
150 A2R 0.537634 0.8625
151 54H 0.537634 0.904762
152 ADJ 0.537037 0.775281
153 YLA 0.537037 0.747253
154 ZAS 0.536585 0.694118
155 J7C 0.535714 0.678161
156 AMP DBH 0.534653 0.807229
157 5X8 0.534091 0.710843
158 AYB 0.53211 0.73913
159 CNA 0.53211 0.841463
160 53H 0.531915 0.894118
161 5CA 0.531915 0.916667
162 6RE 0.53012 0.670455
163 AHZ 0.528846 0.764045
164 M24 0.526316 0.772727
165 7MD 0.524272 0.784091
166 AR6 AR6 0.524272 0.82716
167 DSH 0.52381 0.678161
168 NAD 0.522523 0.839506
169 BTX 0.522523 0.766667
170 COD 0.522523 0.76087
171 6AD 0.521739 0.823529
172 LSS 0.520833 0.873563
173 DSZ 0.520833 0.916667
174 NSS 0.520833 0.916667
175 GSU 0.520408 0.894118
176 P5A 0.520408 0.853933
177 KAA 0.520408 0.863636
178 BT5 0.517857 0.758242
179 A3N 0.517647 0.710843
180 IMO 0.517647 0.8125
181 NVA LMS 0.515464 0.873563
182 ARG AMP 0.514286 0.736264
183 A3D 0.513274 0.829268
184 2AM 0.512195 0.825
185 GJV 0.511628 0.662921
186 S4M 0.511628 0.645161
187 V3L 0.51087 0.85
188 LEU LMS 0.510204 0.873563
189 LPA AMP 0.509434 0.784091
190 MAO 0.505747 0.692308
191 LA8 ALF 3PG 0.5 0.761364
192 ALF ADP 3PG 0.5 0.761364
193 AF3 ADP 3PG 0.5 0.761364
194 YLY 0.5 0.73913
195 SFG 0.5 0.678571
196 SAH 0.5 0.694118
197 NAE 0.495726 0.809524
198 7MC 0.495413 0.766667
199 YSA 0.495146 0.894118
200 NA7 0.494949 0.841463
201 AVV 0.494845 0.811765
202 A7D 0.494382 0.722892
203 OVE 0.494118 0.839506
204 5AD 0.493333 0.670886
205 EAD 0.491667 0.793103
206 NAQ 0.491525 0.790698
207 DZD 0.491228 0.802326
208 AAT 0.489362 0.662921
209 SA8 0.48913 0.644444
210 A5D 0.48913 0.753086
211 PGS 0.488889 0.821429
212 71V 0.488636 0.821429
213 N0B 0.487395 0.747253
214 ZID 0.487395 0.829268
215 ARU 0.484848 0.761364
216 AV2 0.484211 0.804878
217 SAI 0.483871 0.666667
218 DAT 0.483516 0.795181
219 NAJ PZO 0.482759 0.770115
220 4TA 0.482456 0.736264
221 3AT 0.478723 0.85
222 DTP 0.478723 0.795181
223 P1H 0.475806 0.775281
224 NAD IBO 0.473684 0.788235
225 EEM 0.473684 0.630435
226 WSA 0.472727 0.904762
227 MHZ 0.472527 0.638298
228 7C5 0.471698 0.72093
229 D5M 0.471264 0.771084
230 DA 0.471264 0.771084
231 A3G 0.471264 0.722892
232 G A A A 0.469565 0.770115
233 Y3J 0.468354 0.654321
234 6C6 0.468085 0.776471
235 7D7 0.467532 0.670732
236 NDE 0.464 0.819277
237 SMM 0.463918 0.663043
238 S7M 0.463918 0.666667
239 6IA 0.463158 0.741573
240 SAM 0.463158 0.666667
241 4YB 0.462963 0.873563
242 SFD 0.461538 0.83871
243 NJP 0.46087 0.831325
244 6FA 0.457364 0.766667
245 0WD 0.456897 0.811765
246 FB0 0.456693 0.71875
247 NDC 0.456693 0.790698
248 NEC 0.454545 0.674699
249 NAJ PYZ 0.454545 0.772727
250 2SA 0.453608 0.819277
251 U A G G 0.452991 0.77907
252 A6D 0.45098 0.696629
253 PO4 PO4 A A A A PO4 0.45098 0.8125
254 A A A 0.45098 0.817073
255 FDA 0.449612 0.741935
256 AAM 0.449438 0.848101
257 DDS 0.447917 0.771084
258 62F 0.447761 0.784091
259 Z5A 0.447154 0.712766
260 C2R 0.447059 0.792683
261 AMZ 0.447059 0.802469
262 649 0.446429 0.853933
263 7DD 0.445652 0.860759
264 A3S 0.445652 0.731707
265 0UM 0.445545 0.637363
266 NDP 0.443478 0.811765
267 RGT 0.443396 0.841463
268 101 0.443182 0.771084
269 N6P 0.441176 0.8
270 62X 0.441176 0.610526
271 FAS 0.439394 0.775281
272 FAD 0.439394 0.775281
273 AMP NAD 0.439024 0.797619
274 AIR 0.439024 0.7875
275 KB1 0.438095 0.637363
276 128 0.4375 0.691489
277 K15 0.436893 0.623656
278 NIA 0.436782 0.727273
279 A3T 0.43617 0.740741
280 ODP 0.435897 0.802326
281 6K6 0.435644 0.814815
282 S8M 0.435644 0.709302
283 GEK 0.435644 0.709302
284 V1N 0.435185 0.82716
285 7RA 0.433333 0.8375
286 SLU 0.433333 0.883721
287 AS 0.433333 0.797619
288 7DT 0.431579 0.860759
289 NPW 0.431034 0.784091
290 RFL 0.430657 0.75
291 8BR 0.428571 0.797619
292 SXZ 0.428571 0.666667
293 NZQ 0.42735 0.802326
294 TXP 0.42735 0.811765
295 3AD 0.426829 0.725
296 FNK 0.426471 0.71875
297 APU 0.426087 0.788235
298 A U 0.426087 0.788235
299 PLP AAD 0.425 0.715789
300 TM1 0.424528 0.688172
301 FAY 0.423358 0.784091
302 VRT 0.42268 0.697674
303 SO8 0.42268 0.714286
304 7RP 0.422222 0.810127
305 26A 0.421687 0.690476
306 2VA 0.421053 0.722892
307 12D 0.419643 0.698925
308 SP1 0.41573 0.82716
309 QQY 0.41573 0.780488
310 RP1 0.41573 0.82716
311 ACK 0.41573 0.775
312 PUA 0.414634 0.781609
313 TAP 0.412698 0.843373
314 CC5 0.4125 0.734177
315 NAD BBN 0.411765 0.766667
316 3L1 0.409639 0.698795
317 3D1 0.409639 0.698795
318 CMP 0.408602 0.810127
319 2BA 0.408602 0.822785
320 XNP 0.408333 0.772727
321 GP3 0.408163 0.811765
322 ETB 0.406504 0.741935
323 DCA 0.406504 0.734043
324 GMV 0.405941 0.790698
325 NAD CJ3 0.405797 0.78022
326 2FA 0.404762 0.73494
327 NAP 0.404762 0.829268
328 QQX 0.404494 0.792683
329 GDP 0.40404 0.809524
330 P5F 0.402778 0.734043
331 JLN 0.402174 0.780488
332 FAI 0.402174 0.802469
333 P2P 0.402174 0.790123
334 RMB 0.402174 0.7625
335 GCP 0.401961 0.790698
336 ANZ 0.401786 0.707865
337 1DG 0.401575 0.811765
338 DG1 0.401575 0.811765
339 0T1 0.4 0.734043
340 U G A 0.4 0.744444
341 COA 0.4 0.752688
342 GNH 0.4 0.8
343 103 0.4 0.73494
344 5F1 0.4 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V47; Ligand: ADX; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 1v47.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O6B ADP 0.0001734 0.50567 1.18343
2 1R6U TYM 0.0002017 0.43851 1.43266
3 2H29 DND 0.000009992 0.44125 2.1164
4 3ZIU LSS 0.0005619 0.4259 2.29226
5 5MUL BDP 0.014 0.41896 2.29226
6 1PCA CIT 0.01768 0.40188 2.29226
7 1Z82 G3P 0.02124 0.40591 2.38806
8 1Z82 G3H 0.02326 0.40387 2.38806
9 4ME6 ADP 0.02561 0.40223 2.5788
10 2F9W PAU 0.009145 0.42 2.58303
11 3I51 45C 0.008679 0.41252 2.59259
12 4MOB ADP 0.01862 0.41107 2.71084
13 5T2U NAP 0.01391 0.40276 2.82258
14 1ONX ASP 0.02139 0.40574 2.86533
15 1WRA PC 0.03461 0.40182 2.92208
16 1MAI I3P 0.03226 0.40962 3.05344
17 2EUG URA 0.01585 0.40809 3.05677
18 2BOY BHO 0.00886 0.41209 3.14961
19 2X1L ADN 0.000252 0.47962 3.15186
20 1U6R IOM 0.01659 0.40821 3.15186
21 5LLT DND 0.0002072 0.40558 3.28639
22 4J75 TYM 0.00006001 0.44223 3.4384
23 5BVE 4VG 0.01771 0.41754 3.4384
24 4JD0 1KH 0.02801 0.40015 3.58566
25 1K4M NAD 0.00001944 0.4591 4.22535
26 2P69 PLP 0.01588 0.41417 4.24837
27 3C8Z 5CA 0.001154 0.43189 4.29799
28 2V0C LEU LMS 0.00107 0.41515 4.29799
29 4IRP UDP 0.008757 0.42777 4.38247
30 1TE2 PGA 0.01285 0.41927 4.42478
31 4G86 BNT 0.0152 0.42653 4.57746
32 4NDN PPK 0.01062 0.42139 4.58453
33 2PID YSA 0.001095 0.40208 4.58453
34 2B6N ALA PRO THR 0.01399 0.4111 4.67626
35 1F9A ATP 0.002256 0.41957 4.7619
36 1YID ATP 0.01002 0.40956 4.87106
37 4KBA 1QM 0.01085 0.4163 5.13595
38 2WTN FER 0.02248 0.40044 5.17928
39 3ND6 ATP 0.003643 0.42767 5.26316
40 1YUM NCN 0.001286 0.43187 5.3719
41 4UP4 GAL NAG 0.0119 0.41145 5.44413
42 3KFL ME8 0.0005077 0.42043 6.01719
43 1U3G ADP 0.02288 0.40424 6.34921
44 3AFH GSU 0.0002413 0.47007 6.59026
45 4K30 NLG 0.01057 0.41686 6.875
46 5MBX SP5 0.03275 0.40267 6.87679
47 5MBX FAD 0.03275 0.40267 6.87679
48 1PFY MSP 0.0002919 0.43432 7.44986
49 5V49 8WA 0.006668 0.41713 7.44986
50 3HL4 CDC 0.002241 0.41969 7.62712
51 2P6W FLC 0.01496 0.40128 7.98122
52 3RWO GDP 0.009269 0.40357 8.10811
53 3OKA GDD 0.0181 0.40113 8.88252
54 3B6O TMP 0.01821 0.40936 10.1215
55 3W68 4PT 0.02717 0.4007 12.0301
56 2X3F APC 0.00002242 0.45402 12.6316
57 1PVC ILE SER GLU VAL 0.02132 0.42119 12.9151
58 3UC5 ATP 0.003925 0.42046 13.3758
59 2QTR NXX 0.00002925 0.41754 14.8148
60 1XPJ TLA 0.01222 0.43418 15.0794
61 3LQV ADE 0.01693 0.4149 30.7692
62 1N1D C2G 0.0002772 0.4321 34.8837
Pocket No.: 2; Query (leader) PDB : 1V47; Ligand: ADX; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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