Receptor
PDB id Resolution Class Description Source Keywords
3U3R 2.36 Å EC: 2.8.2.1 CRYSTAL STRUCTURE OF D249G MUTATED HUMAN SULT1A1 BOUND TO PA NITROPHENOL HOMO SAPIENS ARYLSULFOTRANSFERASE PAP P-NITROPHENOL XENOBIOTICS TRANS
Ref.: THE MOLECULAR BASIS FOR THE BROAD SUBSTRATE SPECIFI HUMAN SULFOTRANSFERASE 1A1. PLOS ONE V. 6 26794 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A3P A:301;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
NPO A:300;
A:302;
Valid;
Valid;
none;
none;
submit data
139.109 C6 H5 N O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QVV 2.35 Å EC: 2.8.2.1 CRYSTAL STRUCTURE OF ANCESTRAL VARIANT B9 OF SULT 1A1 IN COM PAP AND 3-CYC HOMO SAPIENS TRANSFERASE ARYL SULFOTRANSFERASE
Ref.: DIRECTED EVOLUTION OF SULFOTRANSFERASES AND PARAOXO ANCESTRAL LIBRARIES. J.MOL.BIOL. V. 411 837 2011
Members (10)
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[....
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: 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 4NM 0.424242 0.714286
6 PNZ 0.424242 0.657895
7 259 0.424242 0.675676
8 4NS 0.416667 0.659574
9 4NP 0.416667 0.756098
10 NBZ 0.413793 0.806452
11 4NC 0.411765 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QVV; Ligand: A3P; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 3qvv.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DKX GDP 0.01996 0.42237 1.38889
2 1JI0 ATP 0.02547 0.42477 3.33333
3 2FR3 REA 0.01525 0.41108 4.37956
4 2DPY ADP 0.009769 0.44769 6.77966
5 2CBZ ATP 0.002935 0.47202 8.86076
6 3WBG 2AN 0.005432 0.43943 10.4575
7 4IEE AGS 0.03779 0.41138 14.5763
8 1HE1 GDP 0.009587 0.4174 15.9091
9 3MGB PAP 0.00000004147 0.46725 39.8119
10 5MEX SZZ 0.000000000103 0.62534 41.0169
11 5MEX PAP 0.00000000000954 0.5379 41.0169
12 1X8J A3P 0.00000000006385 0.6469 43.7288
Pocket No.: 2; Query (leader) PDB : 3QVV; Ligand: 3QV; Similar sites found: 28
This union binding pocket(no: 2) in the query (biounit: 3qvv.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DKX GDP 0.01996 0.42237 1.38889
2 1JI0 ATP 0.02547 0.42477 3.33333
3 2FNA ADP 0.001409 0.45193 3.38983
4 2ZFI ADP 0.01309 0.43198 3.38983
5 2WJG GDP 0.01181 0.43432 3.7234
6 1TQ4 GDP 0.02124 0.40144 3.72881
7 2HF9 GSP 0.01488 0.41472 3.9823
8 3N5C GDP 0.007254 0.44538 4.32099
9 1G8S MET 0.02815 0.42355 4.34783
10 1ZOY UQ1 0.03724 0.41599 4.36508
11 2FR3 REA 0.01525 0.41108 4.37956
12 4BQS ADP 0.006807 0.44682 5.68182
13 4LC1 GDP 0.02185 0.4203 6.1017
14 2NCD ADP 0.001032 0.50485 6.44068
15 3GJ8 GDP 0.03644 0.40514 6.52174
16 2DPY ADP 0.009769 0.44769 6.77966
17 3LXR GDP 0.02952 0.40653 7.02703
18 1GOJ ADP 0.001491 0.49914 7.11864
19 2DTJ THR 0.01968 0.42268 7.79661
20 2CBZ ATP 0.002935 0.47202 8.86076
21 3WBG 2AN 0.005432 0.43943 10.4575
22 4IEE AGS 0.03779 0.41138 14.5763
23 1HE1 GDP 0.009587 0.4174 15.9091
24 1T8U UAP SGN IDS SGN 0.0003401 0.41915 16.1765
25 3MGB PAP 0.00000004147 0.46725 39.8119
26 5MEX SZZ 0.000000000103 0.62534 41.0169
27 5MEX PAP 0.00000000000954 0.5379 41.0169
28 1X8J A3P 0.00000000006385 0.6573 43.7288
Pocket No.: 3; Query (leader) PDB : 3QVV; Ligand: A3P; Similar sites found: 35
This union binding pocket(no: 3) in the query (biounit: 3qvv.bio2) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X8O AP5 0.002597 0.40883 3.27103
2 2FNA ADP 0.0002347 0.4793 3.38983
3 2ZFI ADP 0.001749 0.47069 3.38983
4 2WJG GDP 0.001126 0.48046 3.7234
5 1TQ4 GDP 0.0034 0.43148 3.72881
6 1F5N GNP 0.002911 0.41854 3.72881
7 2HF9 GSP 0.003265 0.43962 3.9823
8 5WRJ A3P 0.00002246 0.43261 4.0678
9 5WRI A3P 0.00001284 0.4309 4.0678
10 5BYK OAQ 0.0004617 0.43093 4.2471
11 5BYK A3P 0.0004617 0.43093 4.2471
12 3N5C GDP 0.0005819 0.49513 4.32099
13 1G8S MET 0.01796 0.4306 4.34783
14 1CS4 GSP 0.005726 0.40384 4.71698
15 5TIV A3P 0.0003232 0.44136 4.74308
16 1Z2A GDP 0.006863 0.41157 4.7619
17 1M7B GTP 0.009976 0.4104 4.8913
18 2ZTS ADP 0.01386 0.40697 5.57769
19 4BQS ADP 0.0008019 0.48801 5.68182
20 2WQ4 SFU 0.03031 0.40044 5.76923
21 4LC1 GDP 0.001456 0.47477 6.1017
22 2NCD ADP 0.0009358 0.4998 6.44068
23 3GJ8 GDP 0.003849 0.44857 6.52174
24 3JUC PCA 0.03743 0.41092 6.53595
25 3LXR GDP 0.00831 0.42787 7.02703
26 1GOJ ADP 0.0003702 0.52561 7.11864
27 4GOX A3P 0.000007244 0.44365 7.45763
28 2DTJ THR 0.01015 0.43156 7.79661
29 1WDT GTP 0.005323 0.42611 10.5085
30 1VKJ A3P 0.00001818 0.42019 15.0877
31 1T8U UAP SGN IDS SGN 0.00005955 0.4647 16.1765
32 1T8U A3P 0.000005931 0.43561 16.1765
33 1NST A3P 0.00002868 0.40616 16.9492
34 1ZRH A3P 0.00003194 0.41611 17.8832
35 4GBM A3P 0.00002563 0.42747 17.9661
Pocket No.: 4; Query (leader) PDB : 3QVV; Ligand: 3QV; Similar sites found: 11
This union binding pocket(no: 4) in the query (biounit: 3qvv.bio2) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5WRJ A3P 0.00002061 0.43881 4.0678
2 5WRI A3P 0.0000118 0.43702 4.0678
3 5BYK A3P 0.0009616 0.42184 4.2471
4 5BYK OAQ 0.0009616 0.42184 4.2471
5 5TIV A3P 0.0006704 0.43224 4.74308
6 3JUC PCA 0.03595 0.41092 6.53595
7 4GOX A3P 0.0000273 0.43132 7.45763
8 1VKJ A3P 0.00003905 0.41443 15.0877
9 1T8U A3P 0.0000117 0.4312 16.1765
10 1ZRH A3P 0.00006853 0.41021 17.8832
11 4GBM A3P 0.00002357 0.43345 17.9661
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