Receptor
PDB id Resolution Class Description Source Keywords
2ZYT 1.55 Å EC: 2.8.2.9 CRYSTAL STRUCTURE OF MOUSE CYTOSOLIC SULFOTRANSFERASE MSULT1 WITH PAPS MUS MUSCULUS SULT1D1 SULT SULFOTRANSFERASE PAPS SULFONATION TRANSFER
Ref.: SNAPSHOT OF A MICHAELIS COMPLEX IN A SULFURYL TRANS REACTION: CRYSTAL STRUCTURE OF A MOUSE SULFOTRANSFE MSULT1D1, COMPLEXED WITH DONOR SUBSTRATE AND ACCEPT SUBSTRATE BIOCHEM.BIOPHYS.RES.COMMUN. V. 383 83 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL X:1001;
X:1002;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PPS X:501;
 Valid;
 none;
 submit data
507.264 C10 H15 N5 O13 P2 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZPT 1.15 Å EC: 2.8.2.9 CRYSTAL STRUCTURE OF MOUSE SULFOTRANSFERASE SULT1D1 COMPLEX MUS MUSCULUS SULT1D1 CATECHOLAMINE SULFOTRANSFERASE SULFONATION TRANS
Ref.: CRYSTAL STRUCTURE OF MSULT1D1, A MOUSE CATECHOLAMIN SULFOTRANSFERASE FEBS LETT. V. 582 3909 2008
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZYU - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
2 2ZYV - NPO C6 H5 N O3 c1cc(ccc1[....
3 2ZYT - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
4 2ZVP - NPO C6 H5 N O3 c1cc(ccc1[....
5 2ZVQ - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2ZYW - NPO C6 H5 N O3 c1cc(ccc1[....
7 2ZPT - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QVU Ki = 283 uM NPO C6 H5 N O3 c1cc(ccc1[....
2 2D06 Ki = 83.2 uM EST C18 H24 O2 C[C@]12CC[....
3 3U3R - NPO C6 H5 N O3 c1cc(ccc1[....
4 3QVV Ki = 38 uM 3QV C10 H5 N O3 c1cc2c(cc1....
5 3U3O - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1Z29 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
7 1Z28 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3U3M - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3U3K - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1LS6 - NPO C6 H5 N O3 c1cc(ccc1[....
11 3BFX - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
12 4JVM ic50 = 33 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
13 1G3M ic50 ~ 0.15 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
14 1HY3 - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
15 4JVL - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
16 4JVN ic50 = 23 nM YUG C12 H6 Br4 O2 c1cc(c(cc1....
17 2GWH - PCI C6 H Cl5 O c1(c(c(c(c....
18 2ZYU - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
19 2ZYV - NPO C6 H5 N O3 c1cc(ccc1[....
20 2ZYT - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
21 2ZVP - NPO C6 H5 N O3 c1cc(ccc1[....
22 2ZVQ - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
23 2ZYW - NPO C6 H5 N O3 c1cc(ccc1[....
24 2ZPT - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
25 2Z5F - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
26 1AQU - EST C18 H24 O2 C[C@]12CC[....
27 1AQY - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1BO6 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QVU Ki = 283 uM NPO C6 H5 N O3 c1cc(ccc1[....
2 2D06 Ki = 83.2 uM EST C18 H24 O2 C[C@]12CC[....
3 3U3R - NPO C6 H5 N O3 c1cc(ccc1[....
4 3QVV Ki = 38 uM 3QV C10 H5 N O3 c1cc2c(cc1....
5 3U3O - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1Z29 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
7 1Z28 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3U3M - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3U3K - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1LS6 - NPO C6 H5 N O3 c1cc(ccc1[....
11 3BFX - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
12 4JVM ic50 = 33 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
13 1G3M ic50 ~ 0.15 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
14 1HY3 - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
15 4JVL - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
16 4JVN ic50 = 23 nM YUG C12 H6 Br4 O2 c1cc(c(cc1....
17 2GWH - PCI C6 H Cl5 O c1(c(c(c(c....
18 1Q20 - PLO C21 H32 O2 CC(=O)[C@H....
19 1Q22 - AND C19 H28 O2 C[C@]12CC[....
20 1Q1Z - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2ZYU - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
22 2ZYV - NPO C6 H5 N O3 c1cc(ccc1[....
23 2ZYT - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
24 2ZVP - NPO C6 H5 N O3 c1cc(ccc1[....
25 2ZVQ - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
26 2ZYW - NPO C6 H5 N O3 c1cc(ccc1[....
27 2ZPT - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1J99 - AND C19 H28 O2 C[C@]12CC[....
29 1EFH - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
30 2Z5F - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1AQU - EST C18 H24 O2 C[C@]12CC[....
32 1AQY - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1BO6 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PPS; Similar ligands found: 386
No: Ligand ECFP6 Tc MDL keys Tc
1 PPS 1 1
2 PAP 0.810127 0.884615
3 A3P 0.802632 0.871795
4 ADX 0.707317 0.974684
5 3AM 0.701299 0.835443
6 0WD 0.590909 0.811765
7 9BG 0.581818 0.811765
8 GGZ 0.578947 0.949367
9 A2P 0.574713 0.858974
10 AMP 0.571429 0.848101
11 A 0.571429 0.848101
12 ATR 0.571429 0.871795
13 A2D 0.569767 0.85
14 ADP 0.568182 0.873418
15 2AM 0.566265 0.848101
16 PUA 0.565217 0.802326
17 A22 0.5625 0.8625
18 AN2 0.561798 0.8625
19 APU 0.559633 0.809524
20 BA3 0.556818 0.85
21 ETB 0.556522 0.741935
22 DCA 0.556522 0.734043
23 AGS 0.554348 0.9
24 7D5 0.554217 0.792683
25 AP5 0.550562 0.85
26 B4P 0.550562 0.85
27 HEJ 0.549451 0.873418
28 50T 0.549451 0.839506
29 ATP 0.549451 0.873418
30 COA 0.547009 0.752688
31 0T1 0.547009 0.734043
32 7D3 0.545455 0.817073
33 AT4 0.544444 0.8875
34 2A5 0.543478 0.829268
35 5FA 0.543478 0.873418
36 AQP 0.543478 0.873418
37 M33 0.538462 0.839506
38 LQJ 0.538462 0.82716
39 CA0 0.538462 0.829268
40 ACO 0.53719 0.729167
41 YZS 0.536585 0.8125
42 KGP 0.536585 0.8125
43 A2R 0.536082 0.8625
44 HQG 0.536082 0.8625
45 45A 0.534091 0.804878
46 ABM 0.534091 0.804878
47 AMX 0.533333 0.741935
48 CAO 0.533333 0.765957
49 COS 0.533333 0.755319
50 30N 0.533333 0.819149
51 KG4 0.532609 0.829268
52 ACP 0.532609 0.851852
53 1VU 0.532258 0.729167
54 CMX 0.528926 0.734043
55 SCO 0.528926 0.734043
56 ATP A A A 0.528846 0.814815
57 ATP A 0.528846 0.814815
58 SRA 0.528736 0.875
59 AMP MG 0.528736 0.8125
60 3KK 0.528455 0.736842
61 YXR 0.527559 0.8125
62 YXS 0.527559 0.8125
63 APR 0.526882 0.85
64 PRX 0.526882 0.785714
65 AR6 0.526882 0.85
66 ACQ 0.526316 0.851852
67 ANP 0.526316 0.851852
68 25A 0.525253 0.85
69 FAM 0.52459 0.71875
70 FCX 0.52459 0.71134
71 OXK 0.524194 0.736842
72 CA6 0.524194 0.77551
73 AP2 0.522222 0.841463
74 A12 0.522222 0.841463
75 AU1 0.521739 0.851852
76 7D4 0.521739 0.817073
77 AD9 0.521277 0.851852
78 HAX 0.520325 0.71875
79 CO6 0.52 0.736842
80 ADQ 0.52 0.829268
81 LCV 0.519685 0.804124
82 SO5 0.519685 0.804124
83 COO 0.519685 0.736842
84 RAB 0.518987 0.7375
85 XYA 0.518987 0.7375
86 ADN 0.518987 0.7375
87 FYN 0.516129 0.752688
88 2MC 0.515873 0.707071
89 MCD 0.512 0.71875
90 COK 0.512 0.755319
91 SOP 0.512 0.736842
92 3HC 0.511811 0.744681
93 1HE 0.511811 0.721649
94 BCO 0.511811 0.736842
95 KGJ 0.511811 0.676471
96 MLC 0.511811 0.736842
97 IVC 0.511811 0.744681
98 OVE 0.511364 0.8625
99 APC 0.510638 0.841463
100 T99 0.510417 0.8875
101 TAT 0.510417 0.8875
102 6YZ 0.510204 0.851852
103 SRP 0.510204 0.797619
104 OZV 0.51 0.85
105 OOB 0.51 0.817073
106 NA7 0.509804 0.841463
107 PAX 0.508197 0.755556
108 CMC 0.507937 0.736842
109 NMX 0.507937 0.683168
110 CAA 0.507812 0.744681
111 MCA 0.507812 0.729167
112 8LE 0.505155 0.788235
113 5AL 0.505155 0.817073
114 SCD 0.503937 0.734043
115 CAJ 0.503937 0.71875
116 MC4 0.503876 0.7
117 SCA 0.503876 0.736842
118 3OD 0.5 0.829268
119 ATF 0.5 0.841463
120 KFV 0.5 0.679612
121 COW 0.5 0.729167
122 00A 0.5 0.77907
123 IRC 0.5 0.744681
124 A1S 0.5 0.736842
125 DLL 0.5 0.817073
126 QA7 0.5 0.788235
127 1GZ 0.5 0.729167
128 CA8 0.5 0.77551
129 BYC 0.5 0.736842
130 8LQ 0.5 0.797619
131 HGG 0.5 0.736842
132 N9V 0.496241 0.729167
133 BCA 0.496183 0.729167
134 FAQ 0.496183 0.736842
135 YE1 0.496124 0.726316
136 25L 0.495238 0.8625
137 8LH 0.494949 0.797619
138 ADP MG 0.494624 0.825
139 ADP BEF 0.494624 0.825
140 GRA 0.492424 0.736842
141 HXC 0.492424 0.721649
142 2CP 0.492308 0.729167
143 PAJ 0.490196 0.781609
144 AMO 0.490196 0.819277
145 RBY 0.489583 0.819277
146 APC MG 0.489583 0.804878
147 ADV 0.489583 0.819277
148 TGC 0.488722 0.729167
149 3CP 0.48855 0.736842
150 KGA 0.48855 0.669903
151 2KQ 0.48855 0.721649
152 COF 0.48855 0.721649
153 FA5 0.485981 0.797619
154 FYA 0.485714 0.795181
155 MAP 0.485149 0.831325
156 CCQ 0.485075 0.707071
157 CIC 0.485075 0.736842
158 CO8 0.485075 0.721649
159 2NE 0.485075 0.721649
160 1CZ 0.485075 0.747368
161 4CA 0.484848 0.729167
162 DAT 0.484211 0.817073
163 LMS 0.483146 0.925926
164 5F9 0.481481 0.721649
165 ST9 0.481481 0.721649
166 DCC 0.481481 0.721649
167 MFK 0.481481 0.721649
168 UCC 0.481481 0.721649
169 MYA 0.481481 0.721649
170 9X8 0.480769 0.853659
171 3UK 0.480769 0.807229
172 OAD 0.480769 0.829268
173 5SV 0.480392 0.75
174 8QN 0.480392 0.817073
175 V3L 0.479592 0.85
176 GAP 0.479592 0.785714
177 SON 0.478723 0.819277
178 LAD 0.47619 0.761364
179 B5V 0.47619 0.797619
180 WAQ 0.47619 0.77907
181 38V 0.475806 0.784091
182 A1R 0.475728 0.8
183 4AD 0.475728 0.809524
184 A3R 0.475728 0.8
185 YNC 0.47482 0.729167
186 DAK 0.47482 0.714286
187 V2G 0.474747 0.790698
188 WCA 0.474453 0.721649
189 1CV 0.474453 0.736842
190 CS8 0.474453 0.714286
191 ATP MG 0.474227 0.825
192 ADP PO3 0.474227 0.825
193 S0N 0.474074 0.71875
194 DA 0.472527 0.792683
195 D5M 0.472527 0.792683
196 B5Y 0.472222 0.788235
197 NB8 0.471698 0.790698
198 PTJ 0.471698 0.790698
199 1ZZ 0.471698 0.744444
200 ME8 0.471698 0.764045
201 JNT 0.471154 0.829268
202 AHX 0.471154 0.790698
203 4KX 0.471014 0.714286
204 HDC 0.471014 0.721649
205 4CO 0.470588 0.729167
206 0FQ 0.470588 0.736842
207 AV2 0.47 0.82716
208 ANP MG 0.47 0.817073
209 5N5 0.46988 0.716049
210 BEF ADP 0.469388 0.804878
211 7D7 0.469136 0.670732
212 CUU 0.46875 0.873418
213 MRS 0.467626 0.721649
214 MRR 0.467626 0.721649
215 HFQ 0.467626 0.721649
216 0ET 0.467153 0.721649
217 01A 0.467153 0.707071
218 UBG 0.467153 0.766667
219 ADP BMA 0.466667 0.807229
220 9ZA 0.466019 0.8
221 9ZD 0.466019 0.8
222 DTP 0.464646 0.817073
223 A4D 0.464286 0.7375
224 5CD 0.464286 0.703704
225 J5H 0.464286 0.736842
226 9SN 0.462963 0.770115
227 J4G 0.462264 0.809524
228 PR8 0.462264 0.752809
229 NJP 0.462185 0.831325
230 101 0.461538 0.792683
231 8Z2 0.460993 0.714286
232 UOQ 0.460432 0.721649
233 NHM 0.460432 0.721649
234 NHW 0.460432 0.721649
235 DTA 0.45977 0.731707
236 B5M 0.458716 0.788235
237 KMQ 0.458716 0.819277
238 TXA 0.457944 0.819277
239 BIS 0.457944 0.821429
240 NDP 0.457627 0.811765
241 A3G 0.456522 0.702381
242 VO4 ADP 0.455446 0.829268
243 ALF ADP 0.455446 0.767442
244 MTA 0.454545 0.698795
245 5X8 0.453608 0.690476
246 5AS 0.452632 0.872093
247 DQV 0.451327 0.839506
248 4UV 0.45045 0.788235
249 3AT 0.45 0.873418
250 G 6MZ C 0.44898 0.790123
251 1HA 0.448276 0.721649
252 EP4 0.448276 0.662791
253 TYM 0.448276 0.797619
254 APC G U 0.448 0.758621
255 LAQ 0.447368 0.784091
256 NWW 0.447059 0.6625
257 6RE 0.445652 0.670455
258 NPW 0.445378 0.784091
259 NHQ 0.444444 0.744681
260 3DH 0.444444 0.698795
261 UPA 0.444444 0.8
262 YLP 0.443478 0.728261
263 M2T 0.443182 0.686047
264 AFH 0.442478 0.781609
265 4UU 0.442478 0.788235
266 DAL AMP 0.442308 0.795181
267 G3D 0.442308 0.819277
268 F8G 0.442177 0.693069
269 XAH 0.441441 0.744444
270 AOC 0.44086 0.719512
271 4UW 0.439655 0.761364
272 NAI 0.439655 0.8
273 5AD 0.439024 0.65
274 GTA 0.438596 0.784091
275 F2R 0.438017 0.766667
276 AS 0.43617 0.819277
277 J7C 0.43617 0.678161
278 01K 0.435374 0.736842
279 Y3J 0.435294 0.634146
280 ZAS 0.434783 0.674419
281 G3A 0.433628 0.811765
282 139 0.433333 0.772727
283 COA FLC 0.433071 0.723404
284 A3S 0.43299 0.710843
285 COT 0.432432 0.736842
286 CPA 0.432203 0.733333
287 YLC 0.432203 0.744444
288 AP0 0.432203 0.790698
289 DZ4 0.431373 0.797619
290 48N 0.431034 0.790698
291 A5D 0.43 0.731707
292 NVA 2AD 0.43 0.670455
293 G5P 0.429825 0.811765
294 GA7 0.429825 0.797619
295 TXP 0.429752 0.811765
296 NZQ 0.429752 0.802326
297 UCA 0.428571 0.721649
298 DND 0.42735 0.819277
299 6V0 0.42735 0.790698
300 NAX 0.42735 0.772727
301 UP5 0.42735 0.809524
302 TM1 0.427273 0.706522
303 CA3 0.426667 0.736842
304 1DG 0.426357 0.811765
305 DG1 0.426357 0.811765
306 ODP 0.42623 0.802326
307 PO4 PO4 A A A A PO4 0.425926 0.8125
308 SO8 0.425743 0.694118
309 VRT 0.425743 0.678161
310 G5A 0.425743 0.872093
311 SAH 0.425743 0.674419
312 DSH 0.425532 0.659091
313 IOT 0.425 0.73913
314 V1N 0.424779 0.804878
315 A3T 0.424242 0.719512
316 SFG 0.424242 0.658824
317 2VA 0.424242 0.702381
318 OMR 0.423729 0.755556
319 XNP 0.422764 0.793103
320 12D 0.422414 0.717391
321 DDS 0.421569 0.792683
322 T5A 0.421488 0.747253
323 4TC 0.420168 0.790698
324 YLB 0.420168 0.728261
325 103 0.419355 0.756098
326 JB6 0.418182 0.821429
327 9K8 0.418182 0.763441
328 ANZ 0.417391 0.727273
329 M24 0.417323 0.752809
330 S4M 0.416667 0.62766
331 GJV 0.416667 0.662921
332 SA8 0.415842 0.626374
333 TAP 0.415385 0.843373
334 128 0.415254 0.709677
335 TXD 0.415254 0.8
336 TSB 0.415094 0.915663
337 MYR AMP 0.414414 0.725275
338 3AD 0.413793 0.725
339 TAD 0.413793 0.802326
340 A5A 0.413462 0.903614
341 CA5 0.412903 0.707071
342 RMW 0.412903 0.721649
343 MAO 0.412371 0.673913
344 AMP DBH 0.412281 0.785714
345 TXE 0.411765 0.8
346 SAI 0.411765 0.647727
347 NEC 0.410526 0.654762
348 93P 0.410256 0.729167
349 H1Q 0.41 0.792683
350 YLA 0.409836 0.728261
351 SSA 0.409524 0.894118
352 3NZ 0.409091 0.689655
353 BUA COA 0.408759 0.708333
354 L3W 0.408333 0.819277
355 NAP 0.407692 0.829268
356 OZP 0.40678 0.644444
357 KL2 0.406593 0.756098
358 CNA 0.406504 0.819277
359 ZZB 0.406504 0.706522
360 AYB 0.406504 0.72043
361 A3N 0.40625 0.690476
362 54H 0.40566 0.882353
363 VMS 0.40566 0.882353
364 52H 0.40566 0.872093
365 AR6 AR6 0.405172 0.804878
366 A4P 0.404959 0.75
367 80F 0.404762 0.766667
368 J7V 0.40458 0.741935
369 QQY 0.404255 0.780488
370 ACK 0.404255 0.775
371 A7D 0.40404 0.702381
372 AAT 0.403846 0.644444
373 EEM 0.403846 0.612903
374 NVA LMS 0.40367 0.842697
375 D4F 0.403101 0.764045
376 53H 0.401869 0.872093
377 5CA 0.401869 0.894118
378 8X1 0.401869 0.842697
379 D3Y 0.401869 0.694118
380 EAD 0.401515 0.772727
381 7L1 0.401515 0.729167
382 NA0 0.401515 0.819277
383 ITT 0.4 0.825
384 A6D 0.4 0.677778
385 NAD 0.4 0.817073
386 COD 0.4 0.741935
Similar Ligands (3D)
Ligand no: 1; Ligand: PPS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZPT; Ligand: A3P; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2zpt.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 5MEX PAP 43.0508
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