Receptor
PDB id Resolution Class Description Source Keywords
2ZYV 1.81 Å EC: 2.8.2.9 CRYSTAL STRUCTURE OF MOUSE CYTOSOLIC SULFOTRANSFERASE MSULT1 WITH PAPS/PAP AND P-NITROPHENOL MUS MUSCULUS SULT1D1 SULT SULFOTRANSFERASE PAPS P-NITROPHENOL MICHAECOMPLEX SULFONATION MECHANISM TRANSFERASE
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;
X:1003;
X:1004;
X:1005;
X:1006;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NPO X:1601;
X:1602;
Valid;
Valid;
none;
none;
submit data
139.109 C6 H5 N O3 c1cc(...
PPS X:1501;
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
Ligand no: 1; Ligand: NPO; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NPO 1 1
2 BPN 0.46875 0.8
3 4NB 0.454545 0.8
4 AAN 0.444444 0.736842
5 PNZ 0.424242 0.657895
6 4NM 0.424242 0.714286
7 259 0.424242 0.675676
8 4NP 0.416667 0.756098
9 4NS 0.416667 0.659574
10 NBZ 0.413793 0.806452
11 4NC 0.411765 0.815789
Ligand no: 2; Ligand: PPS; Similar ligands found: 357
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 GGZ 0.578947 0.949367
8 A2P 0.574713 0.858974
9 AMP 0.571429 0.848101
10 ATR 0.571429 0.871795
11 A 0.571429 0.848101
12 A2D 0.569767 0.85
13 ADP 0.568182 0.873418
14 2AM 0.566265 0.848101
15 PUA 0.565217 0.802326
16 A22 0.5625 0.8625
17 AN2 0.561798 0.8625
18 APU 0.559633 0.809524
19 BA3 0.556818 0.85
20 ETB 0.556522 0.741935
21 DCA 0.556522 0.734043
22 A A A 0.555556 0.795181
23 AGS 0.554348 0.9
24 SAP 0.554348 0.9
25 7D5 0.554217 0.792683
26 AP5 0.550562 0.85
27 B4P 0.550562 0.85
28 HEJ 0.549451 0.873418
29 50T 0.549451 0.839506
30 ATP 0.549451 0.873418
31 COA 0.547009 0.752688
32 0T1 0.547009 0.734043
33 7D3 0.545455 0.817073
34 AT4 0.544444 0.8875
35 2A5 0.543478 0.829268
36 AQP 0.543478 0.873418
37 5FA 0.543478 0.873418
38 CA0 0.538462 0.829268
39 M33 0.538462 0.839506
40 ACO 0.53719 0.729167
41 A2R 0.536082 0.8625
42 A A 0.534653 0.82716
43 ABM 0.534091 0.804878
44 AMX 0.533333 0.741935
45 CAO 0.533333 0.765957
46 COS 0.533333 0.755319
47 30N 0.533333 0.819149
48 ACP 0.532609 0.851852
49 1VU 0.532258 0.729167
50 SCO 0.528926 0.734043
51 CMX 0.528926 0.734043
52 ATP A A A 0.528846 0.814815
53 SRA 0.528736 0.875
54 3KK 0.528455 0.736842
55 AR6 0.526882 0.85
56 APR 0.526882 0.85
57 PRX 0.526882 0.785714
58 ACQ 0.526316 0.851852
59 ANP 0.526316 0.851852
60 25A 0.525253 0.85
61 FCX 0.52459 0.71134
62 FAM 0.52459 0.71875
63 CA6 0.524194 0.77551
64 OXK 0.524194 0.736842
65 AP2 0.522222 0.841463
66 A12 0.522222 0.841463
67 7D4 0.521739 0.817073
68 AU1 0.521739 0.851852
69 AD9 0.521277 0.851852
70 HAX 0.520325 0.71875
71 CO6 0.52 0.736842
72 ADQ 0.52 0.829268
73 COO 0.519685 0.736842
74 RAB 0.518987 0.7375
75 XYA 0.518987 0.7375
76 ADN 0.518987 0.7375
77 FYN 0.516129 0.752688
78 2MC 0.515873 0.707071
79 SOP 0.512 0.736842
80 COK 0.512 0.755319
81 MCD 0.512 0.71875
82 IVC 0.511811 0.744681
83 BCO 0.511811 0.736842
84 MLC 0.511811 0.736842
85 3HC 0.511811 0.744681
86 1HE 0.511811 0.721649
87 OVE 0.511364 0.8625
88 APC 0.510638 0.841463
89 TAT 0.510417 0.8875
90 T99 0.510417 0.8875
91 SRP 0.510204 0.797619
92 6YZ 0.510204 0.851852
93 OOB 0.51 0.817073
94 NA7 0.509804 0.841463
95 PAX 0.508197 0.755556
96 NMX 0.507937 0.683168
97 CMC 0.507937 0.736842
98 CAA 0.507812 0.744681
99 MCA 0.507812 0.729167
100 5AL 0.505155 0.817073
101 CAJ 0.503937 0.71875
102 SCD 0.503937 0.734043
103 MC4 0.503876 0.7
104 SCA 0.503876 0.736842
105 1GZ 0.5 0.729167
106 COW 0.5 0.729167
107 CA8 0.5 0.77551
108 3OD 0.5 0.829268
109 BYC 0.5 0.736842
110 ATF 0.5 0.841463
111 HGG 0.5 0.736842
112 00A 0.5 0.77907
113 DLL 0.5 0.817073
114 IRC 0.5 0.744681
115 A1S 0.5 0.736842
116 FAQ 0.496183 0.736842
117 BCA 0.496183 0.729167
118 YE1 0.496124 0.726316
119 25L 0.495238 0.8625
120 GRA 0.492424 0.736842
121 HXC 0.492424 0.721649
122 2CP 0.492308 0.729167
123 PAJ 0.490196 0.781609
124 AMO 0.490196 0.819277
125 RBY 0.489583 0.819277
126 ADV 0.489583 0.819277
127 TGC 0.488722 0.729167
128 COF 0.48855 0.721649
129 3CP 0.48855 0.736842
130 2KQ 0.48855 0.721649
131 FA5 0.485981 0.797619
132 FYA 0.485714 0.795181
133 MAP 0.485149 0.831325
134 1CZ 0.485075 0.747368
135 CO8 0.485075 0.721649
136 2NE 0.485075 0.721649
137 CCQ 0.485075 0.707071
138 CIC 0.485075 0.736842
139 4CA 0.484848 0.729167
140 DAT 0.484211 0.817073
141 LMS 0.483146 0.925926
142 UCC 0.481481 0.721649
143 ST9 0.481481 0.721649
144 DCC 0.481481 0.721649
145 MYA 0.481481 0.721649
146 5F9 0.481481 0.721649
147 MFK 0.481481 0.721649
148 3UK 0.480769 0.807229
149 OAD 0.480769 0.829268
150 9X8 0.480769 0.853659
151 8QN 0.480392 0.817073
152 5SV 0.480392 0.75
153 GAP 0.479592 0.785714
154 V3L 0.479592 0.85
155 SON 0.478723 0.819277
156 WAQ 0.47619 0.77907
157 B5V 0.47619 0.797619
158 LAD 0.47619 0.761364
159 4AD 0.475728 0.809524
160 A1R 0.475728 0.8
161 A3R 0.475728 0.8
162 YNC 0.47482 0.729167
163 DAK 0.47482 0.714286
164 1CV 0.474453 0.736842
165 CS8 0.474453 0.714286
166 WCA 0.474453 0.721649
167 ADP PO3 0.474227 0.825
168 S0N 0.474074 0.71875
169 D5M 0.472527 0.792683
170 DA 0.472527 0.792683
171 B5Y 0.472222 0.788235
172 YAP 0.472222 0.788235
173 NB8 0.471698 0.790698
174 1ZZ 0.471698 0.744444
175 ME8 0.471698 0.764045
176 PTJ 0.471698 0.790698
177 AHX 0.471154 0.790698
178 A C A C 0.471074 0.75
179 4KX 0.471014 0.714286
180 HDC 0.471014 0.721649
181 0FQ 0.470588 0.736842
182 4CO 0.470588 0.729167
183 G A A A 0.470588 0.770115
184 AV2 0.47 0.82716
185 5N5 0.46988 0.716049
186 7D7 0.469136 0.670732
187 HFQ 0.467626 0.721649
188 MRR 0.467626 0.721649
189 MRS 0.467626 0.721649
190 01A 0.467153 0.707071
191 0ET 0.467153 0.721649
192 ADP BMA 0.466667 0.807229
193 9ZD 0.466019 0.8
194 9ZA 0.466019 0.8
195 A U 0.465517 0.767442
196 ADP VO4 0.465347 0.817073
197 VO4 ADP 0.465347 0.817073
198 DTP 0.464646 0.817073
199 5CD 0.464286 0.703704
200 A4D 0.464286 0.7375
201 9SN 0.462963 0.770115
202 PR8 0.462264 0.752809
203 NJP 0.462185 0.831325
204 101 0.461538 0.792683
205 8Z2 0.460993 0.714286
206 NHM 0.460432 0.721649
207 NHW 0.460432 0.721649
208 UOQ 0.460432 0.721649
209 DTA 0.45977 0.731707
210 U A C C 0.459016 0.758621
211 APC G U 0.459016 0.758621
212 B5M 0.458716 0.788235
213 A G 0.458333 0.77907
214 TXA 0.457944 0.819277
215 BIS 0.457944 0.821429
216 NDP 0.457627 0.811765
217 A3G 0.456522 0.702381
218 ADP ALF 0.455446 0.767442
219 ALF ADP 0.455446 0.767442
220 MTA 0.454545 0.698795
221 U A G G 0.454545 0.77907
222 5X8 0.453608 0.690476
223 5AS 0.452632 0.872093
224 DQV 0.451327 0.839506
225 4UV 0.45045 0.788235
226 3AT 0.45 0.873418
227 EP4 0.448276 0.662791
228 1HA 0.448276 0.721649
229 TYM 0.448276 0.797619
230 LAQ 0.447368 0.784091
231 6RE 0.445652 0.670455
232 NPW 0.445378 0.784091
233 UPA 0.444444 0.8
234 NHQ 0.444444 0.744681
235 3DH 0.444444 0.698795
236 YLP 0.443478 0.728261
237 M2T 0.443182 0.686047
238 4UU 0.442478 0.788235
239 AFH 0.442478 0.781609
240 G3D 0.442308 0.819277
241 DAL AMP 0.442308 0.795181
242 F8G 0.442177 0.693069
243 XAH 0.441441 0.744444
244 AOC 0.44086 0.719512
245 4UW 0.439655 0.761364
246 NAI 0.439655 0.8
247 5AD 0.439024 0.65
248 GTA 0.438596 0.784091
249 F2R 0.438017 0.766667
250 J7C 0.43617 0.678161
251 AS 0.43617 0.819277
252 01K 0.435374 0.736842
253 Y3J 0.435294 0.634146
254 ZAS 0.434783 0.674419
255 U A A U 0.434109 0.8
256 G3A 0.433628 0.811765
257 139 0.433333 0.772727
258 A3S 0.43299 0.710843
259 COT 0.432432 0.736842
260 YLC 0.432203 0.744444
261 AP0 0.432203 0.790698
262 CPA 0.432203 0.733333
263 48N 0.431034 0.790698
264 NVA 2AD 0.43 0.670455
265 A5D 0.43 0.731707
266 G5P 0.429825 0.811765
267 GA7 0.429825 0.797619
268 NZQ 0.429752 0.802326
269 TXP 0.429752 0.811765
270 UCA 0.428571 0.721649
271 DND 0.42735 0.819277
272 NAX 0.42735 0.772727
273 NXX 0.42735 0.819277
274 UP5 0.42735 0.809524
275 6V0 0.42735 0.790698
276 TM1 0.427273 0.706522
277 CA3 0.426667 0.736842
278 DG1 0.426357 0.811765
279 1DG 0.426357 0.811765
280 ODP 0.42623 0.802326
281 PO4 PO4 A A A A PO4 0.425926 0.8125
282 SAH 0.425743 0.674419
283 VRT 0.425743 0.678161
284 SO8 0.425743 0.694118
285 G5A 0.425743 0.872093
286 DSH 0.425532 0.659091
287 IOT 0.425 0.73913
288 V1N 0.424779 0.804878
289 2VA 0.424242 0.702381
290 A3T 0.424242 0.719512
291 SFG 0.424242 0.658824
292 OMR 0.423729 0.755556
293 XNP 0.422764 0.793103
294 12D 0.422414 0.717391
295 DDS 0.421569 0.792683
296 T5A 0.421488 0.747253
297 4TC 0.420168 0.790698
298 YLB 0.420168 0.728261
299 103 0.419355 0.756098
300 9K8 0.418182 0.763441
301 JB6 0.418182 0.821429
302 A U C C 0.41791 0.75
303 ANZ 0.417391 0.727273
304 M24 0.417323 0.752809
305 GJV 0.416667 0.662921
306 S4M 0.416667 0.62766
307 A G U 0.416058 0.744444
308 SA8 0.415842 0.626374
309 TAP 0.415385 0.843373
310 TXD 0.415254 0.8
311 128 0.415254 0.709677
312 TSB 0.415094 0.915663
313 MYR AMP 0.414414 0.725275
314 TAD 0.413793 0.802326
315 3AD 0.413793 0.725
316 A5A 0.413462 0.903614
317 CA5 0.412903 0.707071
318 MAO 0.412371 0.673913
319 TYR AMP 0.412281 0.767442
320 AMP DBH 0.412281 0.785714
321 SAI 0.411765 0.647727
322 TXE 0.411765 0.8
323 NEC 0.410526 0.654762
324 93P 0.410256 0.729167
325 YLA 0.409836 0.728261
326 SSA 0.409524 0.894118
327 3NZ 0.409091 0.689655
328 NAP 0.407692 0.829268
329 ZZB 0.406504 0.706522
330 AYB 0.406504 0.72043
331 CNA 0.406504 0.819277
332 A3N 0.40625 0.690476
333 54H 0.40566 0.882353
334 52H 0.40566 0.872093
335 VMS 0.40566 0.882353
336 AR6 AR6 0.405172 0.804878
337 A4P 0.404959 0.75
338 80F 0.404762 0.766667
339 J7V 0.40458 0.741935
340 QQY 0.404255 0.780488
341 ACK 0.404255 0.775
342 A7D 0.40404 0.702381
343 AAT 0.403846 0.644444
344 EEM 0.403846 0.612903
345 NVA LMS 0.40367 0.842697
346 8X1 0.401869 0.842697
347 D3Y 0.401869 0.694118
348 53H 0.401869 0.872093
349 5CA 0.401869 0.894118
350 7L1 0.401515 0.729167
351 EAD 0.401515 0.772727
352 NA0 0.401515 0.819277
353 A G U U 0.401408 0.744444
354 ITT 0.4 0.825
355 A6D 0.4 0.677778
356 COD 0.4 0.741935
357 NAD 0.4 0.817073
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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