Receptor
PDB id Resolution Class Description Source Keywords
4JVL 1.94 Å EC: 2.8.2.4 CRYSTAL STRUCTURE OF HUMAN ESTROGEN SULFOTRANSFERASE (SULT1E COMPLEX WITH INACTIVE COFACTOR PAP AND ESTRADIOL (E2) HOMO SAPIENS CYTOSOLIC SULFOTRANSFERASE TRANSFERASE
Ref.: MIMICKING OF ESTRADIOL BINDING BY FLAME RETARDANTS METABOLITES: A CRYSTALLOGRAPHIC ANALYSIS. ENVIRON.HEALTH PERSPECT. V. 121 1194 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA B:304;
B:305;
A:703;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
A3P B:301;
A:701;
Valid;
Valid;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
EDO A:705;
A:706;
B:303;
A:704;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
EST B:302;
A:702;
Valid;
Valid;
none;
none;
submit data
272.382 C18 H24 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G3M 1.7 Å EC: 2.8.2.4 CRYSTAL STRUCTURE OF HUMAN ESTROGEN SULFOTRANSFERASE IN COMPLEX WITH IN-ACTIVE COFACTOR PAP AND 3,5,3',5'- T ETRACHLORO-BIPHENYL-4,4'-DIOL HOMO SAPIENS ESTROGEN SULFOTRANSFERASE PCB HUMAN
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF A HYDROXYLATED POLYCHLORINATED BIPHENYL (OH-PCB) BOUND TO THE CATALYTIC ESTROGEN BINDING SITE OF HUMAN ESTROGEN SULFOTRANSFERASE. ENVIRON.HEALTH PERSPECT. V. 111 884 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4JVM ic50 = 33 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
2 1G3M ic50 ~ 0.15 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
3 1HY3 - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
4 4JVL - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
5 4JVN ic50 = 23 nM YUG C12 H6 Br4 O2 c1cc(c(cc1....
70% Homology Family (27)
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 4JVM ic50 = 33 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
12 1G3M ic50 ~ 0.15 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
13 1HY3 - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
14 4JVL - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
15 4JVN ic50 = 23 nM YUG C12 H6 Br4 O2 c1cc(c(cc1....
16 2GWH - PCI C6 H Cl5 O c1(c(c(c(c....
17 2ZYU - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
18 2ZYV - NPO C6 H5 N O3 c1cc(ccc1[....
19 2ZYT - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
20 2ZVP - NPO C6 H5 N O3 c1cc(ccc1[....
21 2ZVQ - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2ZYW - NPO C6 H5 N O3 c1cc(ccc1[....
23 2ZPT - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2Z5F - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
25 1AQU - EST C18 H24 O2 C[C@]12CC[....
26 1AQY - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
27 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: A3P; Similar ligands found: 387
No: Ligand ECFP6 Tc MDL keys Tc
1 A3P 1 1
2 PAP 0.835616 0.985507
3 PPS 0.802632 0.871795
4 3AM 0.794118 0.956522
5 AMP 0.684932 0.971014
6 A 0.684932 0.971014
7 A2P 0.684211 0.985294
8 7D5 0.666667 0.902778
9 2AM 0.635135 0.942857
10 A A A 0.611111 0.90411
11 ATR 0.595238 0.971014
12 A2D 0.594937 0.943662
13 ABM 0.594937 0.916667
14 ADP 0.592593 0.971429
15 SRA 0.589744 0.917808
16 A A 0.586957 0.943662
17 RAB 0.585714 0.816901
18 XYA 0.585714 0.816901
19 ADN 0.585714 0.816901
20 AN2 0.585366 0.957747
21 A22 0.58427 0.957747
22 PUA 0.583333 0.883117
23 AMP MG 0.582278 0.890411
24 0WD 0.580952 0.894737
25 A12 0.580247 0.931507
26 AP2 0.580247 0.931507
27 BA3 0.580247 0.943662
28 ATP A A A 0.578947 0.929577
29 25A 0.577778 0.971429
30 AGS 0.576471 0.918919
31 SAP 0.576471 0.918919
32 B4P 0.573171 0.943662
33 AP5 0.573171 0.943662
34 ATP 0.571429 0.971429
35 OVE 0.56962 0.90411
36 7D3 0.567901 0.90411
37 2A5 0.564706 0.917808
38 AQP 0.564706 0.971429
39 APC 0.564706 0.931507
40 5FA 0.564706 0.971429
41 V3L 0.563218 0.971429
42 APU 0.563107 0.918919
43 PAX 0.5625 0.85
44 ETB 0.559633 0.809524
45 DCA 0.559633 0.8
46 CA0 0.559524 0.917808
47 AU1 0.559524 0.944444
48 ADX 0.559524 0.848101
49 M33 0.559524 0.930556
50 A2R 0.555556 0.957747
51 BEF ADP 0.552941 0.88
52 ACP 0.552941 0.944444
53 ADP BEF 0.552941 0.88
54 50T 0.552941 0.930556
55 COA 0.54955 0.8
56 0T1 0.54955 0.8
57 AR6 0.546512 0.943662
58 PRX 0.546512 0.891892
59 APR 0.546512 0.943662
60 TAT 0.545455 0.931507
61 ACQ 0.545455 0.944444
62 D5M 0.54321 0.902778
63 DA 0.54321 0.902778
64 7D4 0.541176 0.90411
65 ADP MG 0.541176 0.90411
66 RBY 0.54023 0.905405
67 AD9 0.54023 0.944444
68 ADV 0.54023 0.905405
69 ADQ 0.537634 0.917808
70 30N 0.535088 0.731183
71 AMX 0.535088 0.809524
72 CAO 0.535088 0.772727
73 COS 0.535088 0.781609
74 CMX 0.530435 0.8
75 SCO 0.530435 0.8
76 SON 0.529412 0.931507
77 GAP 0.52809 0.891892
78 ANP 0.52809 0.944444
79 7D7 0.527778 0.763889
80 5N5 0.527027 0.791667
81 OOB 0.526882 0.930556
82 NA7 0.526316 0.931507
83 FAM 0.525862 0.781609
84 ACO 0.525862 0.772727
85 FCX 0.525862 0.772727
86 ADP PO3 0.522727 0.942857
87 5AL 0.522222 0.930556
88 HAX 0.521368 0.781609
89 A4D 0.52 0.791667
90 5CD 0.52 0.802817
91 FYN 0.516949 0.8
92 3KK 0.516949 0.781609
93 ATP MG 0.516854 0.90411
94 ATF 0.516484 0.931507
95 00A 0.515789 0.881579
96 DLL 0.515789 0.930556
97 DTA 0.512821 0.783784
98 COK 0.512605 0.781609
99 OXK 0.512605 0.781609
100 CA6 0.512605 0.708333
101 MCD 0.512605 0.781609
102 SOP 0.512605 0.781609
103 SRP 0.51087 0.905405
104 VO4 ADP 0.51087 0.930556
105 ADP VO4 0.51087 0.930556
106 ADP BMA 0.510417 0.891892
107 25L 0.510204 0.957747
108 G A A A 0.509091 0.87013
109 CMC 0.508333 0.781609
110 NMX 0.508333 0.73913
111 CO6 0.508333 0.781609
112 1VU 0.508333 0.772727
113 MTA 0.506329 0.77027
114 A3G 0.506024 0.773333
115 PAJ 0.505263 0.858974
116 A U 0.504673 0.868421
117 CAJ 0.504132 0.781609
118 SCD 0.504132 0.8
119 2MC 0.504132 0.747253
120 ALF ADP 0.5 0.868421
121 A1S 0.5 0.781609
122 1HE 0.5 0.764045
123 PTJ 0.5 0.894737
124 3OD 0.5 0.917808
125 EP4 0.5 0.75
126 3HC 0.5 0.790698
127 FYA 0.5 0.90411
128 MLC 0.5 0.781609
129 BCO 0.5 0.781609
130 IVC 0.5 0.790698
131 MAP 0.5 0.918919
132 ADP ALF 0.5 0.868421
133 MCA 0.495935 0.772727
134 COO 0.495935 0.781609
135 YE1 0.495935 0.790698
136 CAA 0.495935 0.790698
137 U A C C 0.495575 0.857143
138 3UK 0.494845 0.917808
139 OAD 0.494845 0.917808
140 8QN 0.494737 0.930556
141 5SV 0.494737 0.846154
142 ANP MG 0.494624 0.893333
143 6RE 0.493976 0.75641
144 101 0.493976 0.902778
145 3DH 0.493827 0.77027
146 M2T 0.493671 0.730769
147 5AD 0.493151 0.742857
148 MC4 0.491935 0.73913
149 SCA 0.491935 0.781609
150 2CP 0.491935 0.772727
151 U A G G 0.491071 0.881579
152 WAQ 0.489796 0.881579
153 A1R 0.489583 0.881579
154 AMO 0.489583 0.905405
155 4AD 0.489583 0.893333
156 AOC 0.488095 0.819444
157 3CP 0.488 0.781609
158 COF 0.488 0.764045
159 COW 0.488 0.772727
160 IRC 0.488 0.790698
161 2KQ 0.488 0.764045
162 1GZ 0.488 0.772727
163 CA8 0.488 0.708333
164 BYC 0.488 0.781609
165 HGG 0.488 0.781609
166 Y3J 0.486842 0.722222
167 FA5 0.485149 0.905405
168 1ZZ 0.484848 0.8375
169 AHX 0.484536 0.87013
170 DAL AMP 0.484211 0.90411
171 BCA 0.484127 0.772727
172 FAQ 0.484127 0.781609
173 4CA 0.484127 0.772727
174 AV2 0.483871 0.916667
175 DAT 0.483146 0.90411
176 5X8 0.483146 0.76
177 5AS 0.482759 0.776471
178 APC G U 0.482456 0.857143
179 ANZ 0.480769 0.820513
180 3AD 0.480519 0.828571
181 HXC 0.480315 0.764045
182 GRA 0.480315 0.781609
183 3AT 0.478261 0.971429
184 A3S 0.477273 0.783784
185 TGC 0.476562 0.772727
186 9SN 0.475248 0.87013
187 LAD 0.474747 0.858974
188 PR8 0.474747 0.848101
189 CO8 0.472868 0.764045
190 CIC 0.472868 0.781609
191 2NE 0.472868 0.764045
192 CCQ 0.472868 0.747253
193 1CZ 0.472868 0.772727
194 S0N 0.472868 0.781609
195 A5D 0.472527 0.783784
196 DSH 0.470588 0.721519
197 YAP 0.470588 0.893333
198 BIS 0.47 0.906667
199 ME8 0.47 0.8375
200 TXA 0.47 0.905405
201 NB8 0.47 0.87013
202 MYA 0.469231 0.764045
203 5F9 0.469231 0.764045
204 DCC 0.469231 0.764045
205 4CO 0.469231 0.772727
206 ST9 0.469231 0.764045
207 UCC 0.469231 0.764045
208 MFK 0.469231 0.764045
209 0FQ 0.469231 0.781609
210 A3T 0.466667 0.794521
211 U A A U 0.466667 0.906667
212 0ET 0.465649 0.764045
213 01A 0.465649 0.747253
214 TM1 0.465347 0.792683
215 J7C 0.465116 0.766234
216 AS 0.465116 0.855263
217 IMO 0.465116 0.928571
218 PO4 PO4 A A A A PO4 0.464646 0.928571
219 ZAS 0.464286 0.763158
220 DTP 0.462366 0.90411
221 CS8 0.462121 0.755556
222 1CV 0.462121 0.781609
223 WCA 0.462121 0.764045
224 4UV 0.461538 0.893333
225 NJP 0.460177 0.918919
226 S4M 0.45977 0.662791
227 NHW 0.458647 0.764045
228 4KX 0.458647 0.755556
229 NHM 0.458647 0.764045
230 HDC 0.458647 0.764045
231 UOQ 0.458647 0.764045
232 LAQ 0.457944 0.8375
233 JB6 0.455446 0.881579
234 NDP 0.455357 0.894737
235 NPW 0.455357 0.860759
236 MRS 0.455224 0.764045
237 HFQ 0.455224 0.764045
238 MRR 0.455224 0.764045
239 UPA 0.454545 0.881579
240 MAO 0.454545 0.756098
241 GGZ 0.453608 0.822785
242 NEC 0.453488 0.72
243 AFH 0.45283 0.858974
244 4UU 0.45283 0.893333
245 NHQ 0.452555 0.790698
246 TYR AMP 0.451923 0.88
247 XAH 0.451923 0.8375
248 YNC 0.451852 0.772727
249 DAK 0.451852 0.755556
250 SAH 0.451613 0.74026
251 G5A 0.451613 0.776471
252 MYR AMP 0.45098 0.814815
253 2VA 0.450549 0.773333
254 SFG 0.450549 0.746667
255 4UW 0.449541 0.858974
256 8Z2 0.448529 0.755556
257 A3N 0.448276 0.76
258 A U C C 0.448 0.846154
259 V1N 0.447619 0.916667
260 AMP DBH 0.447619 0.866667
261 ACK 0.447059 0.885714
262 103 0.447059 0.861111
263 QQY 0.447059 0.837838
264 3NZ 0.445545 0.75641
265 TYM 0.445455 0.905405
266 A G U 0.445312 0.8375
267 A7D 0.444444 0.773333
268 XNP 0.443478 0.871795
269 G3A 0.443396 0.894737
270 GJV 0.443182 0.746835
271 NVA 2AD 0.44086 0.74026
272 SA8 0.44086 0.703704
273 48N 0.440367 0.87013
274 YLP 0.440367 0.817073
275 WMP 0.439655 0.864865
276 AR6 AR6 0.439252 0.916667
277 G5P 0.439252 0.894737
278 G3D 0.438776 0.905405
279 D3Y 0.438776 0.763158
280 TSB 0.438776 0.795181
281 TXP 0.438596 0.894737
282 ZZB 0.438596 0.792683
283 NZQ 0.438596 0.883117
284 A5A 0.4375 0.804878
285 NAX 0.436364 0.848101
286 UP5 0.436364 0.893333
287 DND 0.436364 0.905405
288 NAI 0.436364 0.881579
289 NXX 0.436364 0.905405
290 SAI 0.43617 0.730769
291 VRT 0.43617 0.74359
292 SO8 0.43617 0.763158
293 1HA 0.435714 0.764045
294 A6D 0.435644 0.719512
295 QQX 0.435294 0.826667
296 GTA 0.435185 0.860759
297 TAD 0.435185 0.858974
298 ODP 0.434783 0.883117
299 SMM 0.43299 0.682353
300 SSA 0.43299 0.776471
301 01K 0.432624 0.781609
302 OMR 0.432432 0.82716
303 DDS 0.431579 0.876712
304 139 0.429825 0.848101
305 COT 0.429577 0.781609
306 VMS 0.428571 0.785714
307 AP0 0.428571 0.87013
308 52H 0.428571 0.776471
309 4TC 0.428571 0.87013
310 CC5 0.428571 0.814286
311 54H 0.428571 0.785714
312 DZD 0.42735 0.858974
313 LPA AMP 0.427273 0.814815
314 AAT 0.427083 0.703704
315 EEM 0.427083 0.686747
316 7MD 0.425926 0.8375
317 3D1 0.425 0.77027
318 3L1 0.425 0.77027
319 53H 0.424242 0.776471
320 5CA 0.424242 0.776471
321 MHZ 0.423913 0.694118
322 CA3 0.423611 0.781609
323 TXD 0.423423 0.881579
324 6V0 0.423423 0.87013
325 DG1 0.422764 0.894737
326 TAP 0.422764 0.906667
327 1DG 0.422764 0.894737
328 38Y 0.422414 0.804878
329 IOT 0.421053 0.829268
330 U G A 0.419847 0.8375
331 TXE 0.419643 0.881579
332 S7M 0.418367 0.686747
333 AHZ 0.418182 0.814815
334 ARG AMP 0.418182 0.82716
335 P5A 0.417476 0.741573
336 T5A 0.417391 0.817073
337 SAM 0.416667 0.686747
338 YLC 0.415929 0.8375
339 7MC 0.415929 0.817073
340 YLB 0.415929 0.817073
341 CPA 0.415929 0.825
342 DSZ 0.415842 0.776471
343 NSS 0.415842 0.776471
344 LSS 0.415842 0.758621
345 AAM 0.41573 0.971014
346 NAP 0.414634 0.944444
347 CNA 0.413793 0.905405
348 RP1 0.413793 0.864865
349 SP1 0.413793 0.864865
350 A4P 0.412281 0.819277
351 NVA LMS 0.411765 0.758621
352 YSA 0.411215 0.776471
353 8BR 0.411111 0.905405
354 5J9 0.409524 0.728395
355 CA5 0.409396 0.747253
356 ITT 0.408602 0.915493
357 NA0 0.408 0.931507
358 LEU LMS 0.407767 0.758621
359 HMG 0.407407 0.75
360 LA8 ALF 3PG 0.40708 0.835443
361 ALF ADP 3PG 0.40708 0.835443
362 AF3 ADP 3PG 0.40708 0.835443
363 COD 0.40678 0.788235
364 NAD 0.40678 0.930556
365 93P 0.406667 0.772727
366 UCA 0.406667 0.764045
367 2BA 0.406593 0.942029
368 CMP 0.406593 0.927536
369 71V 0.406593 0.881579
370 6C6 0.40625 0.88
371 GEK 0.405941 0.734177
372 12D 0.405405 0.783133
373 ADJ 0.405172 0.82716
374 YLA 0.405172 0.817073
375 GSU 0.403846 0.776471
376 KAA 0.403846 0.75
377 BT5 0.403361 0.829268
378 3GP 0.402174 0.891892
379 6IA 0.402062 0.835443
380 0UM 0.401961 0.695122
381 AYB 0.401709 0.807229
382 M24 0.401639 0.848101
383 PLM COA 0.40146 0.733333
384 COA MYR 0.40146 0.733333
385 COA PLM 0.40146 0.733333
386 J7V 0.4 0.809524
387 A3D 0.4 0.917808
Ligand no: 2; Ligand: EST; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 EST 1 1
2 ECS 0.626866 0.916667
3 ESL 0.614286 0.916667
4 ESZ 0.597222 0.837838
5 ESM 0.597222 0.868421
6 6WV 0.582278 0.738095
7 6WW 0.582278 0.608696
8 J3Z 0.56338 0.882353
9 HE7 0.547619 0.846154
10 3WF 0.546667 0.942857
11 6WM 0.518072 0.885714
12 7FQ 0.505882 0.794872
13 E2B 0.467391 0.688889
14 7EE 0.465909 0.75
15 6WN 0.45977 0.763158
16 7FR 0.454545 0.622222
17 EED 0.451219 0.785714
18 EZT 0.412371 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G3M; Ligand: PCQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1g3m.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1G3M; Ligand: A3P; 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: 1g3m.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1G3M; Ligand: PCQ; Similar sites found: 183
This union binding pocket(no: 3) in the query (biounit: 1g3m.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3Q9L ATP 0.02409 0.41162 0.769231
2 1VHT BA3 0.004579 0.44394 1.37615
3 3B5J 12D 0.01428 0.43572 1.64609
4 1V8K ANP 0.01733 0.42272 1.70068
5 1Z2A GDP 0.01475 0.40026 1.78571
6 5VGR GDP 0.002804 0.44621 2.04082
7 2GDJ ANP 0.01185 0.43129 2.27273
8 4DKX GDP 0.006068 0.44635 2.31481
9 2ZFI ADP 0.01626 0.42416 2.38095
10 1P9B HDA 0.03993 0.41252 2.38095
11 1K6M AGS 0.009163 0.40936 2.38095
12 1P9B GDP 0.01947 0.40625 2.38095
13 5IRR GSP 0.01295 0.40554 2.38095
14 2V5K OXM 0.04201 0.40858 2.43902
15 2PL3 ADP 0.0009581 0.49341 2.54237
16 2XTN GTP 0.01154 0.40496 2.5641
17 3B7G ANP 0.002158 0.46468 2.6087
18 3JUC PCA 0.0297 0.42011 2.61438
19 1ZD9 GDP 0.002755 0.44273 2.65957
20 3GJ0 GDP 0.01999 0.41949 2.71493
21 1UF5 CDT 0.01636 0.42402 2.72109
22 1G6O ADP 0.01449 0.41916 2.72109
23 2EFE GNH 0.0178 0.41132 2.76243
24 2CBZ ATP 0.002027 0.4883 2.95359
25 1H65 GDP 0.01336 0.40493 2.96296
26 2DPY ADP 0.011 0.4419 3.06122
27 1G7S GDP 0.008557 0.43445 3.06122
28 4P4T GDP 0.01286 0.41163 3.06122
29 1TQ4 GDP 0.01421 0.40661 3.06122
30 4NON GDP 0.01062 0.43377 3.07692
31 5E95 GDP 0.01871 0.40707 3.09278
32 3A1S GDP 0.0126 0.42592 3.10078
33 4WZ6 ATP 0.01332 0.44002 3.10345
34 1SKQ GDP 0.005114 0.45493 3.40136
35 2BCG GDP 0.00697 0.42402 3.40136
36 1D2E GDP 0.0108 0.42188 3.40136
37 3NHB ADP 0.02787 0.42188 3.40136
38 2WOJ ADP ALF 0.009105 0.40142 3.40136
39 3ZS9 ADP ALF 0.009729 0.40022 3.40136
40 1G6H ADP 0.005167 0.46525 3.50195
41 3MD0 GDP 0.006867 0.44815 3.66197
42 2AWN ADP 0.002424 0.48496 3.7415
43 4AG5 ADP 0.002149 0.48362 3.7415
44 5GOE GDP 0.005123 0.44153 3.7415
45 4R43 GDP 0.008755 0.43811 3.7415
46 4DCT GDP 0.01241 0.42627 3.7415
47 4HSE ADP 0.01377 0.42397 3.7415
48 1K12 FUC 0.03393 0.41663 3.79747
49 1FP6 ADP 0.008103 0.42792 3.80623
50 1N71 COA 0.01975 0.40005 3.88889
51 4YDS ATP 0.006025 0.45612 3.94737
52 3BER AMP 0.002327 0.46787 4.01606
53 1D2N ANP 0.007426 0.41947 4.04412
54 5TAR GDP 0.01382 0.41668 4.05405
55 4LC1 GDP 0.009381 0.43656 4.08163
56 1SQ5 ADP 0.009007 0.43332 4.08163
57 5XDR ADP 0.03614 0.4026 4.08163
58 1Z6T ADP 0.02355 0.4023 4.08163
59 3NV6 CAM 0.04718 0.40147 4.08163
60 2WIC GNP 0.002198 0.46428 4.11985
61 1BO4 COA 0.02342 0.4159 4.16667
62 1G3Q ADP 0.004729 0.44747 4.21941
63 2X77 GDP 0.02976 0.40692 4.2328
64 3GJ8 GDP 0.02267 0.41296 4.34783
65 3KTA AP5 0.02121 0.40761 4.3956
66 3LRE ADP 0.002011 0.48524 4.42177
67 1OYY AGS 0.01146 0.43206 4.42177
68 3EZ2 ADP 0.02557 0.41776 4.42177
69 2CHG ANP 0.02091 0.40476 4.42478
70 1GT6 OLA 0.03919 0.40079 4.46097
71 1S8F GDP 0.02303 0.40915 4.51977
72 2NCD ADP 0.0022 0.48307 4.7619
73 1GOJ ADP 0.0023 0.48071 4.7619
74 1KC7 PPR 0.006232 0.45941 4.7619
75 3TK1 GDP 0.01026 0.44355 4.7619
76 1JWY GDP 0.00415 0.44199 4.7619
77 1FNN ADP 0.003984 0.4353 4.7619
78 1W5T ADP 0.006213 0.42984 4.7619
79 1JWY ADP 0.01146 0.42802 4.7619
80 1W5T ANP 0.008964 0.41575 4.7619
81 3AQ4 GDP 0.01556 0.42128 4.8913
82 3W5J GDP 0.0006793 0.51398 4.90196
83 1YRB GDP 0.01165 0.42028 4.96183
84 3DC4 ADP 0.01859 0.42947 5.10204
85 2C9O ADP 0.005196 0.42654 5.10204
86 2CJW GDP 0.01417 0.42726 5.20833
87 1G8S MET 0.02598 0.42413 5.21739
88 5BQ5 ADP BEF 0.01457 0.41905 5.29101
89 3DEF GDP 0.01872 0.41025 5.34351
90 1U8Z GDP 0.01639 0.40094 5.35714
91 4LYA ATP 0.02224 0.41338 5.44218
92 2A5J GDP 0.01382 0.42018 5.75916
93 2X7I CIT 0.02925 0.41086 5.78231
94 1WQ1 GDP 0.009905 0.40788 5.78231
95 3U6B GDP 0.003151 0.46607 5.83756
96 4G5G GDP 0.005483 0.44863 5.83756
97 3U6K GDP 0.006503 0.4448 5.83756
98 2BVN GNP 0.008589 0.4267 5.85242
99 2W58 ADP 0.004132 0.47498 5.94059
100 1G4U GDP 0.005191 0.42996 5.97826
101 2IYL GDP 0.01307 0.42908 5.98592
102 2QG6 NMN 0.0042 0.41267 6.03015
103 2ZR9 DTP 0.0006287 0.49721 6.12245
104 2FNA ADP 0.001329 0.44972 6.12245
105 2WHX ADP 0.008809 0.4492 6.12245
106 3GJ7 GDP 0.0161 0.42439 6.12245
107 3MBI HSX 0.03315 0.41171 6.27178
108 4PPF FLC 0.00161 0.49042 6.46258
109 5WRJ A3P 0.00003729 0.41413 6.46258
110 5WRI A3P 0.00001833 0.41351 6.46258
111 3N5C GDP 0.005532 0.44843 6.79012
112 1D5C GDP 0.004652 0.43579 6.79012
113 4LPS GDP 0.01055 0.42984 7.02479
114 1B7T ADP 0.0296 0.4037 7.05128
115 4GBM A3P 0.00003824 0.51354 7.14286
116 1XP8 AGS 0.001936 0.47726 7.14286
117 2OBM ADP 0.004275 0.46998 7.14286
118 1KK8 BEF ADP 0.02296 0.40282 7.14286
119 3PQC GDP 0.01809 0.41437 7.17949
120 4AG9 COA 0.04641 0.40031 7.27273
121 1S9D GDP 0.01865 0.41727 7.38916
122 2OG2 MLI 0.001698 0.49969 7.48299
123 3B9Q MLI 0.002927 0.48247 7.48299
124 3WYA GDP 0.005174 0.44994 7.48299
125 3UIE ANP 0.01161 0.42393 7.5
126 2QZ4 ADP 0.02283 0.40934 7.63359
127 2CK3 ADP 0.0104 0.40694 7.72059
128 1Z0F GDP 0.005367 0.44469 7.82123
129 4J0Q GDP 0.003296 0.46503 7.82313
130 4YS0 ADP 0.02219 0.40353 7.82313
131 2WJG GDP 0.006086 0.44629 7.97872
132 3VX3 ADP 0.01363 0.41046 8.06452
133 1F6B GDP 0.02233 0.4133 8.08081
134 2XT3 ADP 0.001439 0.49483 8.16327
135 4B47 GDP 0.007424 0.44635 8.16327
136 5JCZ GDP 0.01942 0.40327 8.16327
137 2WPW ACO 0.02614 0.40318 8.16327
138 4HI0 GDP 0.01211 0.40977 8.26772
139 5TIV A3P 0.001356 0.41135 8.3004
140 2HF9 GSP 0.01126 0.41757 8.40708
141 3BD9 A3P 0.0001887 0.51805 8.57143
142 4QOS ADP 0.01961 0.41263 9.0566
143 5FTB ANP 0.008647 0.43028 9.52381
144 3DZD ADP 0.008044 0.42808 9.52381
145 1I7E IBS 0.04107 0.41239 9.81132
146 3LXR GDP 0.03249 0.40167 10.4167
147 1QHH ATP 0.0131 0.42507 10.4348
148 2G77 GDP 0.01413 0.41289 10.6061
149 4A4Z ANP 0.004465 0.45324 10.8844
150 1I4D GDP 0.01891 0.42476 10.9375
151 3BFV ADP 0.004628 0.45244 11.0701
152 3WBG 2AN 0.0252 0.40396 11.1111
153 1ZJ6 G3D 0.006192 0.44155 11.2299
154 1INN MET 0.04849 0.40408 11.4458
155 4CVN ADP 0.001163 0.49487 11.5183
156 1JI0 ATP 0.02002 0.4277 11.6667
157 2QN6 GDP 0.005585 0.4529 11.828
158 4OI4 ATP 0.01185 0.40445 11.9048
159 4BQS ADP 0.007441 0.44177 11.9318
160 1HE1 GDP 0.009326 0.41496 11.9318
161 1JJ7 ADP 0.004361 0.47072 12.3077
162 4DID GDP 0.01857 0.41737 12.4352
163 4IEE AGS 0.02564 0.4177 13.2653
164 1Y63 ADP 0.005613 0.44811 13.587
165 4GOX A3P 0.00004076 0.51233 14.2857
166 3KUD GDP 0.01533 0.4051 14.8148
167 1GXU 2HP 0.001682 0.47574 15.3846
168 1GRN GDP 0.008655 0.423 15.7068
169 1T8U UAP SGN IDS SGN 0.00039 0.42702 15.8088
170 1T8U A3P 0.00003533 0.40231 15.8088
171 5KSP GDP 0.004849 0.44692 16.3158
172 2V7Q ATP 0.002807 0.45443 16.6667
173 2V7Q ADP 0.01223 0.43059 16.6667
174 1FQJ GDP 0.01416 0.40379 17.0068
175 2GK6 ADP 0.009388 0.44564 17.3469
176 3CNL GNP 0.0008797 0.49537 17.5573
177 3KO0 TFP 0.02258 0.43101 21.7822
178 3GJ4 GDP 0.02077 0.41862 24.2424
179 3WY9 GDP 0.004653 0.4571 25
180 2OM2 GDP 0.01472 0.40591 30.5556
181 3MGB PAP 0.000000005123 0.50076 31.6327
182 5MEX SZZ 0.00000000006626 0.65652 42.8571
183 5MEX PAP 0.00000000002366 0.54936 42.8571
Pocket No.: 4; Query (leader) PDB : 1G3M; Ligand: A3P; Similar sites found: 87
This union binding pocket(no: 4) in the query (biounit: 1g3m.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3Q9L ATP 0.02409 0.41162 0.769231
2 3B5J 12D 0.01428 0.43572 1.64609
3 1V8K ANP 0.01733 0.42272 1.70068
4 1Z2A GDP 0.01475 0.40026 1.78571
5 5VGR GDP 0.002804 0.44621 2.04082
6 4DKX GDP 0.006068 0.44635 2.31481
7 5IRR GSP 0.01295 0.40554 2.38095
8 2PL3 ADP 0.0009581 0.49341 2.54237
9 3GJ0 GDP 0.01999 0.41949 2.71493
10 2CBZ ATP 0.002027 0.4883 2.95359
11 1H65 GDP 0.01336 0.40493 2.96296
12 2DPY ADP 0.011 0.4419 3.06122
13 1G7S GDP 0.008557 0.43445 3.06122
14 5E95 GDP 0.01871 0.40707 3.09278
15 4WZ6 ATP 0.01332 0.44002 3.10345
16 2BCG GDP 0.00697 0.42402 3.40136
17 1D2E GDP 0.0108 0.42188 3.40136
18 2WOJ ADP ALF 0.009105 0.40142 3.40136
19 4AG5 ADP 0.002149 0.48362 3.7415
20 5GOE GDP 0.005123 0.44153 3.7415
21 4R43 GDP 0.008755 0.43811 3.7415
22 4DCT GDP 0.01241 0.42627 3.7415
23 1K12 FUC 0.03393 0.41663 3.79747
24 1N71 COA 0.01975 0.40005 3.88889
25 4YDS ATP 0.006025 0.45612 3.94737
26 1D2N ANP 0.007426 0.41947 4.04412
27 5TAR GDP 0.01382 0.41668 4.05405
28 1SQ5 ADP 0.008707 0.43406 4.08163
29 5XDR ADP 0.03614 0.4026 4.08163
30 3NV6 CAM 0.04718 0.40147 4.08163
31 1G3Q ADP 0.004729 0.44747 4.21941
32 2X77 GDP 0.02976 0.40692 4.2328
33 3LRE ADP 0.002011 0.48524 4.42177
34 1OYY AGS 0.01146 0.43206 4.42177
35 3EZ2 ADP 0.02557 0.41776 4.42177
36 1GT6 OLA 0.03919 0.40079 4.46097
37 1S8F GDP 0.02303 0.40915 4.51977
38 3W5J GDP 0.0006793 0.51398 4.90196
39 2CJW GDP 0.01417 0.42726 5.20833
40 5BQ5 ADP BEF 0.01457 0.41905 5.29101
41 4LYA ATP 0.02224 0.41338 5.44218
42 2A5J GDP 0.01382 0.42018 5.75916
43 3U6B GDP 0.003151 0.46607 5.83756
44 1G4U GDP 0.005191 0.42996 5.97826
45 2QG6 NMN 0.0042 0.41267 6.03015
46 3GJ7 GDP 0.0161 0.42439 6.12245
47 4PPF FLC 0.00161 0.49042 6.46258
48 5WRJ A3P 0.00003729 0.41413 6.46258
49 5WRI A3P 0.00001833 0.41351 6.46258
50 1D5C GDP 0.004652 0.43579 6.79012
51 1B7T ADP 0.0296 0.4037 7.05128
52 4GBM A3P 0.00003824 0.51354 7.14286
53 2OBM ADP 0.004275 0.46998 7.14286
54 1KK8 BEF ADP 0.02296 0.40282 7.14286
55 4AG9 COA 0.04641 0.40031 7.27273
56 1S9D GDP 0.01865 0.41727 7.38916
57 2QZ4 ADP 0.02283 0.40934 7.63359
58 1Z0F GDP 0.005367 0.44469 7.82123
59 4YS0 ADP 0.02219 0.40353 7.82313
60 2XT3 ADP 0.001439 0.49483 8.16327
61 4B47 GDP 0.007424 0.44635 8.16327
62 5JCZ GDP 0.01942 0.40327 8.16327
63 5TIV A3P 0.001356 0.41135 8.3004
64 4QOS ADP 0.01961 0.41263 9.0566
65 5FTB ANP 0.008647 0.43028 9.52381
66 3DZD ADP 0.008044 0.42808 9.52381
67 1QHH ATP 0.0131 0.42507 10.4348
68 4A4Z ANP 0.004465 0.45324 10.8844
69 1I4D GDP 0.01891 0.42476 10.9375
70 3BFV ADP 0.004628 0.45244 11.0701
71 3WBG 2AN 0.0252 0.40396 11.1111
72 1ZJ6 G3D 0.006192 0.44155 11.2299
73 1INN MET 0.04849 0.40408 11.4458
74 4CVN ADP 0.001163 0.49487 11.5183
75 1JI0 ATP 0.02002 0.4277 11.6667
76 2QN6 GDP 0.005585 0.4529 11.828
77 1HE1 GDP 0.009326 0.41496 11.9318
78 1JJ7 ADP 0.004361 0.47072 12.3077
79 4IEE AGS 0.02564 0.4177 13.2653
80 4GOX A3P 0.00004076 0.40857 14.2857
81 1T8U A3P 0.00003533 0.40231 15.8088
82 5KSP GDP 0.004849 0.44692 16.3158
83 3WY9 GDP 0.004653 0.4571 25
84 2OM2 GDP 0.01472 0.40591 30.5556
85 3MGB PAP 0.000000005123 0.50076 31.6327
86 5MEX SZZ 0.00000000006626 0.65652 42.8571
87 5MEX PAP 0.00000000002366 0.54936 42.8571
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