Receptor
PDB id Resolution Class Description Source Keywords
1AQY 1.75 Å EC: 2.8.2.4 ESTROGEN SULFOTRANSFERASE WITH PAP MUS MUSCULUS TRANSFERASE PAP SULFOTRANSFERASE SULFONATION ESTROGEN 1ESTRADIOL STEROID-BINDING
Ref.: CRYSTAL STRUCTURE OF ESTROGEN SULPHOTRANSFERASE. NAT.STRUCT.BIOL. V. 4 904 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A3P A:301;
B:302;
Valid;
Valid;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AQU 1.6 Å EC: 2.8.2.4 ESTROGEN SULFOTRANSFERASE WITH BOUND INACTIVE COFACTOR PAP AND 17-BETA ESTRADIOL MUS MUSCULUS TRANSFERASE PAP SULFOTRANSFERASE SULFONATION ESTROGEN 17-BETA ESTRADIOL STEROID-BINDING
Ref.: CRYSTAL STRUCTURE OF ESTROGEN SULPHOTRANSFERASE. NAT.STRUCT.BIOL. V. 4 904 1997
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AQU - EST C18 H24 O2 C[C@]12CC[....
2 1AQY - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1BO6 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AQU; Ligand: A3P; Similar sites found: 303
This union binding pocket(no: 1) in the query (biounit: 1aqu.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PL3 ADP 0.0002827 0.49053 None
2 4R98 GNH 0.002655 0.43761 None
3 1G8S MET 0.007864 0.42922 0.869565
4 4LC1 GDP 0.002605 0.43801 1.0101
5 2CBZ ATP 0.001368 0.47201 1.26582
6 1SKQ GDP 0.0015 0.4549 1.3468
7 5KJW 53C 0.02107 0.40249 1.3468
8 1VHT BA3 0.003859 0.42092 1.37615
9 1JJV ATP 0.0002543 0.50388 1.45631
10 3W5J GDP 0.0004486 0.49202 1.47059
11 2QZ4 ADP 0.01027 0.40146 1.52672
12 2X77 GDP 0.01278 0.40085 1.5873
13 2ZFI ADP 0.005049 0.42422 1.6835
14 3BER AMP 0.0006985 0.46541 2.00803
15 2RCN GDP 0.006 0.42062 2.0202
16 1G6O ADP 0.005715 0.41312 2.0202
17 1ZRH A3P 0.00002825 0.48648 2.18978
18 2WIC GNP 0.0007612 0.45821 2.24719
19 2GDJ ANP 0.01036 0.40922 2.27273
20 1JJ7 ADP 0.001351 0.4728 2.30769
21 3LRE ADP 0.0004956 0.49237 2.3569
22 4KBF AMP 0.0006638 0.47231 2.3569
23 2IS6 ADP 0.0009418 0.45919 2.3569
24 1W5T ADP 0.001345 0.43292 2.3569
25 4WCX ALA 0.006868 0.41668 2.3569
26 2J5V PCA 0.02159 0.41326 2.3569
27 2BIF ANP 0.01344 0.40849 2.3569
28 2BIF SIN 0.02092 0.40849 2.3569
29 1W5T ANP 0.003279 0.40348 2.3569
30 4WZ6 ATP 0.009809 0.42245 2.41379
31 1VKJ A3P 0.00000576 0.51415 2.45614
32 4U00 ADP 0.001164 0.47669 2.45902
33 3BOS CDP 0.002728 0.43705 2.47934
34 4LPS GDP 0.007113 0.4128 2.47934
35 5GVR LMR 0.0009481 0.46163 2.5641
36 3B7G ANP 0.0003885 0.47186 2.6087
37 4QOS ADP 0.01026 0.40148 2.64151
38 4PPF FLC 0.0006893 0.48411 2.6936
39 3WY9 GDP 0.001333 0.45742 2.6936
40 5M04 GDP 0.001691 0.45234 2.6936
41 3WYA GDP 0.001523 0.44919 2.6936
42 1MKY GDP 0.001729 0.44655 2.6936
43 1G7S GDP 0.002977 0.43052 2.6936
44 3MD0 GDP 0.004732 0.43035 2.6936
45 5MZN ADP 0.007082 0.42659 2.6936
46 3DZD ADP 0.003485 0.4188 2.6936
47 1XKV ATP 0.005399 0.41425 2.6936
48 5IRN ADP 0.006465 0.40681 2.6936
49 3TBK ANP 0.002438 0.45002 2.7027
50 5XQL C2E 0.008414 0.40904 2.74914
51 4MKG AP5 0.0034 0.44333 2.76498
52 3UIE ANP 0.011 0.40797 3
53 4AG5 ADP 0.001049 0.47278 3.0303
54 5LB3 ADP 0.001044 0.46263 3.0303
55 3NHB ADP 0.009145 0.42368 3.0303
56 3DC4 ADP 0.01039 0.41815 3.0303
57 1R6B ADP 0.01171 0.40263 3.0303
58 4H1V GNP 0.00716 0.40121 3.0303
59 3Q9L ATP 0.01181 0.40247 3.07692
60 3GJ3 GDP 0.006765 0.41812 3.16742
61 3GJ0 GDP 0.007572 0.41577 3.16742
62 3GJ4 GDP 0.009068 0.412 3.16742
63 3GJ5 GDP 0.009359 0.40721 3.16742
64 5BQ5 ADP BEF 0.00817 0.40601 3.1746
65 1PUJ GNP 0.003086 0.42116 3.19149
66 3CH5 GDP 0.009552 0.40679 3.24074
67 1ION ADP 0.002463 0.42982 3.29218
68 4J0Q GDP 0.0009619 0.46439 3.367
69 4PJ3 ANP 0.0006772 0.45054 3.367
70 5FG3 GDP 0.002154 0.44717 3.367
71 2C9O ADP 0.001113 0.42314 3.367
72 1V8K ANP 0.006208 0.41991 3.367
73 1D2E GDP 0.004472 0.41396 3.367
74 3ZS9 ADP ALF 0.000912 0.40527 3.367
75 1Z6T ADP 0.007158 0.40122 3.367
76 1U0J ADP 0.004986 0.42923 3.37079
77 3B8I OXL 0.01836 0.4088 3.48432
78 3T1O GDP 0.004053 0.40093 3.53535
79 1SVI GDP 0.005523 0.42704 3.58974
80 1NJF AGS 0.005827 0.41079 3.6
81 1NJF ADP 0.007528 0.40221 3.6
82 3BD9 A3P 0.00002309 0.52914 3.7037
83 2AWN ADP 0.0007177 0.4889 3.7037
84 4B47 GDP 0.002552 0.44355 3.7037
85 3N5C GDP 0.003596 0.4313 3.7037
86 2VF7 ADP 0.008508 0.40915 3.7037
87 5MVR ADP 0.01585 0.40031 3.7037
88 4RZ3 ADP 0.006304 0.40363 3.72881
89 5TB5 GDP 0.006569 0.41035 3.78378
90 5TAR GDP 0.006213 0.40758 3.78378
91 1FP6 ADP 0.002253 0.42726 3.80623
92 1FZQ GDP 0.005354 0.423 3.8674
93 3T5G GDP 0.002837 0.40947 3.8674
94 3A1S GDP 0.005263 0.41893 3.87597
95 4XTR ADP 0.0006156 0.43957 3.91304
96 4XVU ATP 0.0007437 0.41509 3.91304
97 4XTR ATP 0.0008348 0.41337 3.91304
98 2XT3 ADP 0.0003592 0.49895 4.0404
99 2NCD ADP 0.0005891 0.48559 4.0404
100 2DPY ADP 0.003938 0.43949 4.0404
101 4DCT GDP 0.003444 0.42756 4.0404
102 1SVK ALF GDP 0.004734 0.42572 4.0404
103 2Q2Y ADP 0.02381 0.40303 4.0404
104 2Q2Y MKR 0.02328 0.40254 4.0404
105 3DKP ADP 0.0003963 0.4772 4.08163
106 5XCO GDP 0.003483 0.41881 4.09357
107 4DKX GDP 0.002271 0.44087 4.16667
108 1YRB GDP 0.00497 0.41192 4.19847
109 5UFQ GNP 0.002687 0.40013 4.21687
110 4NON GDP 0.004328 0.42744 4.23077
111 1M7G AV2 0.001471 0.45532 4.2654
112 3B6C SDN 0.01015 0.41867 4.2735
113 1ZJ6 G3D 0.004328 0.42291 4.27807
114 3GJ8 GDP 0.009033 0.40793 4.34783
115 4E03 ADP 0.00132 0.44704 4.36893
116 3COB ADP 0.0002872 0.50454 4.3771
117 1GOJ ADP 0.0005344 0.48942 4.3771
118 2D7D ADP 0.002378 0.43991 4.3771
119 4WZA ADP 0.01289 0.43042 4.3771
120 1YQT ADP 0.006686 0.43003 4.3771
121 4WZA ACP 0.01325 0.42982 4.3771
122 1SQ5 ADP 0.00361 0.4266 4.3771
123 4LJ9 ACP 0.007011 0.41738 4.3771
124 3AB3 GDP 0.003936 0.41653 4.3771
125 3CPJ GDP 0.003997 0.41614 4.3771
126 2BCG GDP 0.002957 0.41202 4.3771
127 3EZ2 ADP 0.01843 0.40119 4.3771
128 2D2F ADP 0.005556 0.43029 4.4
129 3B5J 12D 0.01058 0.41775 4.52675
130 1G3Q ADP 0.001408 0.44572 4.64135
131 4TTQ ATP 0.00166 0.44739 4.65116
132 1XP8 AGS 0.00257 0.4434 4.7138
133 4IHQ ADP 0.003423 0.43727 4.7138
134 4TQK NAG 0.01283 0.41513 4.7138
135 2QEN ADP 0.005941 0.40476 4.7138
136 2A9K GDP 0.004333 0.41075 4.93274
137 3CNL GNP 0.0004714 0.47962 4.96183
138 3IIJ ADP 0.003326 0.43292 5
139 4GOX A3P 0.000006916 0.49261 5.05051
140 4R43 GDP 0.002445 0.43934 5.05051
141 5KSZ GCP 0.003351 0.42372 5.05051
142 4LYA ATP 0.007035 0.41302 5.05051
143 3FWY ADP 0.00676 0.4023 5.05051
144 5N17 8FK 0.02064 0.4045 5.07246
145 2FFQ GSP 0.00321 0.42905 5.26316
146 2CHG ANP 0.006731 0.40239 5.30973
147 2OG2 MLI 0.0007942 0.49169 5.38721
148 3B9Q MLI 0.001242 0.47728 5.38721
149 1KK1 GNP 0.0008618 0.46674 5.38721
150 1VBH PEP 0.00713 0.42919 5.38721
151 3AQ4 GDP 0.006454 0.41478 5.43478
152 1F6B GDP 0.01131 0.40335 5.55556
153 1Z0F GDP 0.002304 0.43572 5.58659
154 3PQC GDP 0.00745 0.40785 5.64103
155 4KFU ACP 0.001796 0.45949 5.66038
156 4R2I ANP 0.01097 0.41694 5.71429
157 2ZR9 DTP 0.001508 0.4494 5.72391
158 1WF3 GNP 0.005867 0.41716 5.72391
159 5GJC ATP 0.009852 0.41027 5.72391
160 2ZJ5 ADP 0.01843 0.40562 5.72391
161 1OXV ANP 0.01685 0.40312 5.72391
162 1F9V ADP 0.0003662 0.40239 5.72391
163 5XDR ADP 0.01282 0.40079 5.72391
164 2B8W ALF 5GP 0.001001 0.40721 5.79268
165 1VG8 GNP 0.01087 0.40498 5.7971
166 5KUT GDP 0.004568 0.42181 5.82011
167 2WJG GDP 0.002053 0.44297 5.85106
168 1ZD9 GDP 0.0005643 0.4419 5.85106
169 2IYL GDP 0.005873 0.42107 5.98592
170 1KAO GDP 0.002999 0.41772 5.98802
171 2FNA ADP 0.0002449 0.44128 6.06061
172 5GOE GDP 0.001776 0.43631 6.06061
173 5CK5 GDP 0.006953 0.42211 6.06061
174 5I34 GDP 0.004841 0.42063 6.06061
175 1NY5 ADP 0.006933 0.40183 6.06061
176 2CJW GDP 0.004518 0.42654 6.25
177 1JWY GDP 0.000949 0.444 6.39731
178 1DAR GDP 0.002418 0.43957 6.39731
179 2WHX ADP 0.004707 0.43829 6.39731
180 1FNN ADP 0.0008709 0.43158 6.39731
181 4HSE ADP 0.004837 0.42065 6.39731
182 1JWY ADP 0.005128 0.41946 6.39731
183 4PX9 ADP 0.00043 0.48158 6.50685
184 3Q85 GNP 0.002866 0.43603 6.50888
185 4YDS ATP 0.002288 0.4514 6.57895
186 2WJH GDP 0.002631 0.40436 6.62651
187 4WOP CTP 0.004287 0.41478 6.66667
188 5WRI A3P 0.000002668 0.51788 6.73401
189 5WRJ A3P 0.00000329 0.49556 6.73401
190 4LX0 BEF GDP 0.01343 0.40079 6.77966
191 2HT6 GDP 0.002291 0.44586 6.89655
192 2W58 ADP 0.001342 0.47583 6.93069
193 4C4P GNP 0.009531 0.40758 6.93642
194 2HV8 GTP 0.008581 0.40816 6.97674
195 2KIN ADP 0.0001279 0.52926 7
196 3IUY AMP 0.001024 0.45746 7.01754
197 4QM7 GTP 0.006012 0.42058 7.01754
198 1W0J ADP 0.001176 0.42954 7.07071
199 5HR5 ADP 0.003718 0.41365 7.07071
200 1M2O GNP 0.009958 0.40523 7.07071
201 3WXM GTP 0.01201 0.40002 7.07071
202 4YMU ATP 0.002025 0.4485 7.27273
203 1S9D GDP 0.006397 0.41496 7.31707
204 3IO3 ADP 0.002505 0.42949 7.40741
205 4P4T GDP 0.001421 0.4251 7.40741
206 3GJX GTP 0.00793 0.41121 7.40741
207 1NST A3P 0.00001492 0.51812 7.74411
208 5VGR GDP 0.001406 0.43207 7.74411
209 2I4I AMP 0.006566 0.40286 7.74411
210 4V03 ADP 0.006677 0.41003 7.7821
211 3Q72 GNP 0.001327 0.45752 7.83133
212 4MKF AP5 0.004564 0.4383 7.8341
213 5KSP GDP 0.002603 0.43324 7.89474
214 5HCN GCP 0.008364 0.4095 8.04598
215 3U6B GDP 0.0009567 0.46451 8.08081
216 5JBQ GDP 0.001473 0.44988 8.08081
217 1D8T GDP 0.001708 0.4468 8.08081
218 4G5G GDP 0.001831 0.44536 8.08081
219 3U6K GDP 0.002539 0.43855 8.08081
220 2BVN GNP 0.003756 0.41735 8.08081
221 4P3Y GDP 0.0009564 0.40645 8.08081
222 4PC3 GDP 0.008097 0.40244 8.08081
223 3GJ7 GDP 0.007473 0.41604 8.16327
224 2EFE GNH 0.004198 0.41519 8.2397
225 3RAB GNP 0.006635 0.41322 8.28402
226 5E5U MLI 0.01266 0.43022 8.33333
227 4ZNL BEF ADP 0.0007802 0.45771 8.39416
228 3TTM PUT 0.01689 0.42031 8.41751
229 5IFS ADP 0.009197 0.40366 8.43882
230 3VX3 ADP 0.004881 0.40225 8.46774
231 3LN9 FLC 0.01046 0.41056 8.63309
232 1OYY AGS 0.004323 0.42746 8.75421
233 1KY3 GDP 0.002971 0.42189 8.79121
234 1I4D GDP 0.00494 0.42943 8.85417
235 4BQS ADP 0.002847 0.43616 9.09091
236 5L3V GDP 0.005558 0.41367 9.09091
237 1G4U GDP 0.005402 0.40039 9.23913
238 3VMF GTP 0.00684 0.41262 9.42761
239 1LVG ADP 0.001568 0.4597 9.59596
240 1S8F GDP 0.008601 0.40499 9.60452
241 1P9B HDA 0.0122 0.41726 9.76431
242 1P9B GDP 0.006677 0.40254 9.76431
243 1Y63 ADP 0.002642 0.43772 9.78261
244 2V7Q ATP 0.0009762 0.44817 10
245 2V7Q ADP 0.003759 0.43038 10
246 1JI0 ATP 0.01222 0.41457 10
247 3ZFD ANP 0.002812 0.40708 10.101
248 4DID GDP 0.005533 0.41791 10.3627
249 4YLG GDP 0.003645 0.41402 10.4046
250 1DS6 GDP 0.006491 0.41898 10.4167
251 1GRN GDP 0.002638 0.42015 10.4712
252 2NGR GDP 0.007356 0.41211 10.4712
253 2G77 GDP 0.004408 0.41042 10.6061
254 3DEF GDP 0.007666 0.4035 10.687
255 1XMV ADP 0.005708 0.41728 10.7744
256 2A5J GDP 0.004849 0.41638 10.9948
257 4A4Z ANP 0.004967 0.42456 11.1111
258 3A4M ADP 0.0008881 0.47217 11.1538
259 1D2N ANP 0.00229 0.40924 11.3971
260 5L3W GDP 0.00871 0.40474 11.4379
261 2OBM ADP 0.001434 0.46866 11.4478
262 5TSH ADP 0.0007727 0.47888 11.7845
263 5TSH ANP 0.002531 0.43862 11.7845
264 3BFV ADP 0.001559 0.4487 11.8081
265 3TK1 GDP 0.002494 0.44951 12.1212
266 1YZG GDP 0.004394 0.4226 12.2905
267 3E70 GDP 0.005324 0.4187 12.4579
268 5FTB ANP 0.004653 0.4172 12.4579
269 4BAS GNP 0.009258 0.40184 12.5628
270 5BXQ GDP 0.009678 0.40652 12.5984
271 1Z0A GDP 0.003745 0.42151 12.6437
272 2FAH GDP 0.001072 0.44164 12.7946
273 3M1I GTP 0.006712 0.41451 13.1313
274 1OW3 GDP 0.00351 0.41474 13.4715
275 5IRC GDP 0.0109 0.40028 13.9785
276 5HPY GDP 0.003316 0.41582 14.0541
277 3LXR GDP 0.008966 0.40416 14.0541
278 3H4S ADP 0.0001634 0.40316 14.0741
279 4IEE AGS 0.01398 0.40713 14.4781
280 3ITJ CIT 0.02292 0.40179 14.4781
281 1FQJ GDP 0.002153 0.40505 14.966
282 2UZI GTP 0.003911 0.42359 15.0602
283 1WQ1 GDP 0.001508 0.40658 15.0602
284 3KUD GDP 0.00386 0.40219 15.0602
285 1D5C GDP 0.001351 0.43283 15.4321
286 1GXU 2HP 0.0006421 0.4772 16.4835
287 2GK6 ADP 0.00316 0.44432 16.4983
288 4CVN ADP 0.001362 0.46279 16.7539
289 1T5C ADP 0.0006428 0.48641 16.835
290 1G6H ADP 0.001698 0.466 17.1206
291 2QN6 GDP 0.001809 0.4509 17.2043
292 5H67 ATP 0.008535 0.40909 17.5
293 1KK8 BEF ADP 0.007116 0.40133 17.5325
294 4GBM A3P 0.000007187 0.49219 18.8552
295 3N29 GOL 0.04312 0.40433 19.5286
296 3ZIA ATP 0.003838 0.42535 20.6349
297 3ZIA ADP 0.005218 0.41097 20.6349
298 4ITR GDP 0.002853 0.412 21.8855
299 1T8U A3P 0.00001283 0.50085 22.4265
300 3MGB PAP 0.0000000003913 0.68267 32.6599
301 5UWT GNP 0.006266 0.41586 34.7826
302 5MEX PAP 0.0000000000007573 0.81192 44.1077
303 5MEX SZZ 0.00000000001124 0.55651 44.1077
Pocket No.: 2; Query (leader) PDB : 1AQU; Ligand: EST; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 1aqu.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GZK BGC 0.01306 0.40148 2.6936
2 1R6D NAD 0.02216 0.42584 3.367
3 1OI6 TMP 0.005266 0.42867 4.87805
Pocket No.: 3; Query (leader) PDB : 1AQU; Ligand: EST; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1aqu.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1AQU; Ligand: A3P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1aqu.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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