Receptor
PDB id Resolution Class Description Source Keywords
1x8j 2.35 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF RETINOL DEHYDRATASE IN COMPLEX WITH AND AND INACTIVE COFACTOR PAP SPODOPTERA FRUGIPERDA SULFOTRANSFERASE DEHYDRATASE STEROID BINDING. TRANSFERASE
Ref.: THE STRUCTURES OF THE UNIQUE SULFOTRANSFERASE RETIN DEHYDRATASE WITH PRODUCT AND INHIBITORS PROVIDE INS ENZYME MECHANISM AND INHIBITION. PROTEIN SCI. V. 14 176 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A3P A:601;
A:602;
Valid;
Valid;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
AE2 A:400;
B:500;
Valid;
Valid;
none;
none;
Ki = 0.11 uM
290.44 C19 H30 O2 C[C@]...
CA A:600;
B:700;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1X8J 2.35 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF RETINOL DEHYDRATASE IN COMPLEX WITH AND AND INACTIVE COFACTOR PAP SPODOPTERA FRUGIPERDA SULFOTRANSFERASE DEHYDRATASE STEROID BINDING. TRANSFERASE
Ref.: THE STRUCTURES OF THE UNIQUE SULFOTRANSFERASE RETIN DEHYDRATASE WITH PRODUCT AND INHIBITORS PROVIDE INS ENZYME MECHANISM AND INHIBITION. PROTEIN SCI. V. 14 176 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 1X8L - OXR C20 H28 O2 CC1=C(C(CC....
2 1X8J Ki = 0.11 uM AE2 C19 H30 O2 C[C@]12CC[....
3 1FMJ - RTL C20 H30 O CC1=C(C(CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 1X8L - OXR C20 H28 O2 CC1=C(C(CC....
2 1X8J Ki = 0.11 uM AE2 C19 H30 O2 C[C@]12CC[....
3 1FMJ - RTL C20 H30 O CC1=C(C(CC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1X8L - OXR C20 H28 O2 CC1=C(C(CC....
2 1X8J Ki = 0.11 uM AE2 C19 H30 O2 C[C@]12CC[....
3 1FMJ - RTL C20 H30 O CC1=C(C(CC....
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: AE2; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AOX 1 1
2 AE2 1 1
3 5SD 0.565217 0.8125
4 ANO 0.565217 0.8125
5 AON 0.514706 0.90625
6 AOM 0.514706 0.90625
7 4OA 0.423529 0.861111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X8J; Ligand: A3P; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 1x8j.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WZ6 ATP 0.04542 0.41121 1.37931
2 5KSZ GCP 0.02752 0.40716 2.2792
3 5VGR GDP 0.002522 0.45057 2.32019
4 3BFV ADP 0.004277 0.45633 2.58303
5 5L3V GDP 0.02549 0.40883 2.67559
6 2FNA ADP 0.001522 0.44935 2.849
7 4LYA ATP 0.01784 0.4202 3.1339
8 5FTB ANP 0.03313 0.4031 3.7037
9 4PPF FLC 0.001505 0.48929 3.71429
10 4R43 GDP 0.00592 0.44899 4.2735
11 2DPY ADP 0.009158 0.44825 4.2735
12 4WOP CTP 0.02141 0.40036 4.44444
13 4YMU ATP 0.02013 0.42523 4.54545
14 4YDS ATP 0.003748 0.46945 4.82456
15 5LB3 ADP 0.007692 0.44758 4.8433
16 5WRI A3P 0.00001094 0.41029 5
17 5E5U MLI 0.0233 0.43797 5.02513
18 5KSP GDP 0.0152 0.42374 5.26316
19 5WRJ A3P 0.0000196 0.41174 5.28053
20 2I4I AMP 0.02549 0.40254 5.41311
21 3N5C GDP 0.005625 0.45014 5.55556
22 4BQS ADP 0.0142 0.42919 5.68182
23 5GOE GDP 0.01094 0.42722 6.83761
24 4PC3 GDP 0.02367 0.40719 7.0922
25 4PJ3 ANP 0.02042 0.41034 7.40741
26 5XDR ADP 0.01673 0.42162 7.69231
27 1G8S MET 0.04991 0.40633 9.56522
28 5N69 ADP 0.00961 0.42635 10.2564
29 1HE1 GDP 0.01226 0.41151 10.7955
30 5BQ5 ADP BEF 0.03414 0.40245 12.1693
31 4R2I ANP 0.03586 0.41564 13.8095
32 3MGB PAP 0.0000001692 0.45511 24.4514
33 1J99 AND 0.00001208 0.45375 34.8123
34 5MEX SZZ 0.00000001191 0.56501 43.4783
35 5MEX PAP 0.000000000338 0.51035 43.4783
36 3QVV 3QV 0.00000000006385 0.6573 43.7288
37 3QVV A3P 0.00000000006385 0.6469 43.7288
38 2Z5F A3P 0.00000000001187 0.55404 44.9664
39 2GWH A3P 0.0000000001273 0.51204 47.3154
40 2ZPT A3P 0.0000000002562 0.6563 49.4915
Pocket No.: 2; Query (leader) PDB : 1X8J; 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: 1x8j.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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