Receptor
PDB id Resolution Class Description Source Keywords
1X8L 2.1 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF RETINOL DEHYDRATASE IN COMPLEX WITH ALL-TRANS-4-OXORETINOL AND INACTIVE COFACTOR PAP SPODOPTERA FRUGIPERDA SULFOTRANSFERASE DEHYDRATASE OXORETINOL RETINOL
Ref.: THE STRUCTURES OF THE UNIQUE SULFOTRANSFERASE RETINOL DEHYDRATASE WITH PRODUCT AND INHIBITORS PROVIDE INSIGHT INTO 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 B:1101;
B:2201;
Valid;
Valid;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
CA A:1104;
B:2204;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
OXR A:1102;
B:2202;
Valid;
Valid;
none;
none;
submit data
300.435 C20 H28 O2 CC1=C...
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 313 families.
1 1X8L - OXR C20 H28 O2 CC1=C(C(CC....
2 1X8J Ki = 0.11 uM AOI 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 277 families.
1 1X8L - OXR C20 H28 O2 CC1=C(C(CC....
2 1X8J Ki = 0.11 uM AOI 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 212 families.
1 1X8L - OXR C20 H28 O2 CC1=C(C(CC....
2 1X8J Ki = 0.11 uM AOI C19 H30 O2 C[C@]12CC[....
3 1FMJ - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A3P; Similar ligands found: 449
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 A 0.684932 0.971014
6 AMP 0.684932 0.971014
7 A2P 0.684211 0.985294
8 7D5 0.666667 0.902778
9 2AM 0.635135 0.942857
10 ATR 0.595238 0.971014
11 A2D 0.594937 0.943662
12 ABM 0.594937 0.916667
13 45A 0.594937 0.916667
14 ADP 0.592593 0.971429
15 AMP MG 0.589744 0.928571
16 SRA 0.589744 0.917808
17 9BG 0.586538 0.894737
18 RAB 0.585714 0.816901
19 ADN 0.585714 0.816901
20 XYA 0.585714 0.816901
21 AN2 0.585366 0.957747
22 A22 0.58427 0.957747
23 PUA 0.583333 0.883117
24 0WD 0.580952 0.894737
25 A12 0.580247 0.931507
26 BA3 0.580247 0.943662
27 AP2 0.580247 0.931507
28 ATP A 0.578947 0.929577
29 ATP A A A 0.578947 0.929577
30 25A 0.577778 0.971429
31 AGS 0.576471 0.918919
32 B4P 0.573171 0.943662
33 AP5 0.573171 0.943662
34 HEJ 0.571429 0.971429
35 ATP 0.571429 0.971429
36 OVE 0.56962 0.90411
37 7D3 0.567901 0.90411
38 AT4 0.566265 0.931507
39 5FA 0.564706 0.971429
40 AQP 0.564706 0.971429
41 2A5 0.564706 0.917808
42 APC 0.564706 0.931507
43 V3L 0.563218 0.971429
44 APU 0.563107 0.918919
45 PAX 0.5625 0.85
46 ETB 0.559633 0.809524
47 DCA 0.559633 0.8
48 AU1 0.559524 0.944444
49 M33 0.559524 0.930556
50 CA0 0.559524 0.917808
51 ADX 0.559524 0.848101
52 LQJ 0.556701 0.943662
53 HQG 0.555556 0.957747
54 A2R 0.555556 0.957747
55 ACP 0.552941 0.944444
56 50T 0.552941 0.930556
57 KG4 0.552941 0.917808
58 0T1 0.54955 0.8
59 COA 0.54955 0.8
60 ADP MG 0.547619 0.942857
61 ADP BEF 0.547619 0.942857
62 APR 0.546512 0.943662
63 PRX 0.546512 0.891892
64 AR6 0.546512 0.943662
65 TAT 0.545455 0.931507
66 T99 0.545455 0.931507
67 ACQ 0.545455 0.944444
68 DA 0.54321 0.902778
69 D5M 0.54321 0.902778
70 7D4 0.541176 0.90411
71 RBY 0.54023 0.905405
72 AD9 0.54023 0.944444
73 ADV 0.54023 0.905405
74 ADQ 0.537634 0.917808
75 AMX 0.535088 0.809524
76 CAO 0.535088 0.772727
77 30N 0.535088 0.731183
78 COS 0.535088 0.781609
79 SCO 0.530435 0.8
80 CMX 0.530435 0.8
81 SON 0.529412 0.931507
82 GAP 0.52809 0.891892
83 ANP 0.52809 0.944444
84 7D7 0.527778 0.763889
85 6YZ 0.527473 0.944444
86 5N5 0.527027 0.791667
87 OOB 0.526882 0.930556
88 NA7 0.526316 0.931507
89 ACO 0.525862 0.772727
90 FAM 0.525862 0.781609
91 FCX 0.525862 0.772727
92 ATP MG 0.522727 0.942857
93 APC MG 0.522727 0.916667
94 ADP PO3 0.522727 0.942857
95 5AL 0.522222 0.930556
96 V2G 0.522222 0.894737
97 8LE 0.522222 0.893333
98 HAX 0.521368 0.781609
99 J4G 0.520833 0.918919
100 A4D 0.52 0.791667
101 5CD 0.52 0.802817
102 LMS 0.518519 0.825
103 FYN 0.516949 0.8
104 3KK 0.516949 0.781609
105 BEF ADP 0.516854 0.916667
106 ATF 0.516484 0.931507
107 QA7 0.516129 0.893333
108 8LQ 0.516129 0.905405
109 DLL 0.515789 0.930556
110 00A 0.515789 0.881579
111 DTA 0.512821 0.783784
112 CA6 0.512605 0.708333
113 COK 0.512605 0.781609
114 KGP 0.512605 0.708333
115 SOP 0.512605 0.781609
116 OXK 0.512605 0.781609
117 MCD 0.512605 0.781609
118 YZS 0.512605 0.708333
119 SRP 0.51087 0.905405
120 8LH 0.51087 0.905405
121 9ZA 0.510638 0.906667
122 9ZD 0.510638 0.906667
123 OZV 0.510638 0.943662
124 ADP BMA 0.510417 0.891892
125 25L 0.510204 0.957747
126 CO6 0.508333 0.781609
127 1VU 0.508333 0.772727
128 CMC 0.508333 0.781609
129 NMX 0.508333 0.73913
130 MTA 0.506329 0.77027
131 A3G 0.506024 0.773333
132 PAJ 0.505263 0.858974
133 CAJ 0.504132 0.781609
134 SCD 0.504132 0.8
135 2MC 0.504132 0.747253
136 CUU 0.5 0.971429
137 1HE 0.5 0.764045
138 A1S 0.5 0.781609
139 MAP 0.5 0.918919
140 IVC 0.5 0.790698
141 NWW 0.5 0.732394
142 FYA 0.5 0.90411
143 BCO 0.5 0.781609
144 VO4 ADP 0.5 0.944444
145 ALF ADP 0.5 0.868421
146 3HC 0.5 0.790698
147 EP4 0.5 0.75
148 3OD 0.5 0.917808
149 ANP MG 0.5 0.930556
150 PTJ 0.5 0.894737
151 MLC 0.5 0.781609
152 KGJ 0.5 0.731183
153 SO5 0.495935 0.701031
154 LCV 0.495935 0.701031
155 CAA 0.495935 0.790698
156 COO 0.495935 0.781609
157 YE1 0.495935 0.790698
158 MCA 0.495935 0.772727
159 9X8 0.494845 0.893333
160 3UK 0.494845 0.917808
161 OAD 0.494845 0.917808
162 5SV 0.494737 0.846154
163 8QN 0.494737 0.930556
164 G 6MZ C 0.494382 0.901408
165 101 0.493976 0.902778
166 6RE 0.493976 0.75641
167 3DH 0.493827 0.77027
168 M2T 0.493671 0.730769
169 5AD 0.493151 0.742857
170 YXS 0.491935 0.708333
171 MC4 0.491935 0.73913
172 SCA 0.491935 0.781609
173 YXR 0.491935 0.708333
174 2CP 0.491935 0.772727
175 WAQ 0.489796 0.881579
176 B5V 0.489796 0.905405
177 A1R 0.489583 0.881579
178 AMO 0.489583 0.905405
179 4AD 0.489583 0.893333
180 A3R 0.489583 0.881579
181 AOC 0.488095 0.819444
182 COW 0.488 0.772727
183 BYC 0.488 0.781609
184 3CP 0.488 0.781609
185 IRC 0.488 0.790698
186 2KQ 0.488 0.764045
187 KFV 0.488 0.715789
188 1GZ 0.488 0.772727
189 HGG 0.488 0.781609
190 COF 0.488 0.764045
191 KGA 0.488 0.723404
192 CA8 0.488 0.708333
193 38V 0.487179 0.860759
194 Y3J 0.486842 0.722222
195 FA5 0.485149 0.905405
196 B5Y 0.485149 0.893333
197 1ZZ 0.484848 0.8375
198 JNT 0.484536 0.917808
199 AHX 0.484536 0.87013
200 DAL AMP 0.484211 0.90411
201 4CA 0.484127 0.772727
202 FAQ 0.484127 0.781609
203 BCA 0.484127 0.772727
204 AV2 0.483871 0.916667
205 5X8 0.483146 0.76
206 DAT 0.483146 0.90411
207 5AS 0.482759 0.776471
208 ANZ 0.480769 0.820513
209 3AD 0.480519 0.828571
210 HXC 0.480315 0.764045
211 GRA 0.480315 0.781609
212 3AT 0.478261 0.971429
213 A3S 0.477273 0.783784
214 TGC 0.476562 0.772727
215 9SN 0.475248 0.87013
216 PR8 0.474747 0.848101
217 LAD 0.474747 0.858974
218 S0N 0.472868 0.781609
219 2NE 0.472868 0.764045
220 CIC 0.472868 0.781609
221 1CZ 0.472868 0.772727
222 CCQ 0.472868 0.747253
223 CO8 0.472868 0.764045
224 N9V 0.472868 0.772727
225 A5D 0.472527 0.783784
226 DSH 0.470588 0.721519
227 B5M 0.470588 0.893333
228 KMQ 0.470588 0.905405
229 APC G U 0.470085 0.857143
230 TXA 0.47 0.905405
231 BIS 0.47 0.906667
232 ME8 0.47 0.8375
233 NB8 0.47 0.87013
234 MYA 0.469231 0.764045
235 DCC 0.469231 0.764045
236 ST9 0.469231 0.764045
237 4CO 0.469231 0.772727
238 5F9 0.469231 0.764045
239 MFK 0.469231 0.764045
240 UCC 0.469231 0.764045
241 0FQ 0.469231 0.781609
242 A3T 0.466667 0.794521
243 COA FLC 0.466102 0.767442
244 01A 0.465649 0.747253
245 0ET 0.465649 0.764045
246 UBG 0.465649 0.839506
247 TM1 0.465347 0.792683
248 AS 0.465116 0.855263
249 J7C 0.465116 0.766234
250 IMO 0.465116 0.928571
251 PO4 PO4 A A A A PO4 0.464646 0.928571
252 ZAS 0.464286 0.763158
253 DTP 0.462366 0.90411
254 DQV 0.462264 0.930556
255 1CV 0.462121 0.781609
256 CS8 0.462121 0.755556
257 WCA 0.462121 0.764045
258 4UV 0.461538 0.893333
259 NJP 0.460177 0.918919
260 S4M 0.45977 0.662791
261 4KX 0.458647 0.755556
262 UOQ 0.458647 0.764045
263 NHW 0.458647 0.764045
264 NHM 0.458647 0.764045
265 HDC 0.458647 0.764045
266 LAQ 0.457944 0.8375
267 JB6 0.455446 0.881579
268 NPW 0.455357 0.860759
269 NDP 0.455357 0.894737
270 MRR 0.455224 0.764045
271 HFQ 0.455224 0.764045
272 MRS 0.455224 0.764045
273 UPA 0.454545 0.881579
274 MAO 0.454545 0.756098
275 GGZ 0.453608 0.822785
276 NEC 0.453488 0.72
277 4UU 0.45283 0.893333
278 AFH 0.45283 0.858974
279 NHQ 0.452555 0.790698
280 XAH 0.451923 0.8375
281 YNC 0.451852 0.772727
282 J5H 0.451852 0.781609
283 DAK 0.451852 0.755556
284 SAH 0.451613 0.74026
285 G5A 0.451613 0.776471
286 KL2 0.451219 0.861111
287 MYR AMP 0.45098 0.814815
288 H1Q 0.450549 0.902778
289 SFG 0.450549 0.746667
290 2VA 0.450549 0.773333
291 4UW 0.449541 0.858974
292 8Z2 0.448529 0.755556
293 A3N 0.448276 0.76
294 AMP DBH 0.447619 0.866667
295 V1N 0.447619 0.916667
296 103 0.447059 0.861111
297 ACK 0.447059 0.885714
298 QQY 0.447059 0.837838
299 3NZ 0.445545 0.75641
300 TYM 0.445455 0.905405
301 A7D 0.444444 0.773333
302 XNP 0.443478 0.871795
303 G3A 0.443396 0.894737
304 6MZ 0.443182 0.929577
305 GJV 0.443182 0.746835
306 DZ4 0.442105 0.88
307 9K8 0.441176 0.711111
308 SA8 0.44086 0.703704
309 NVA 2AD 0.44086 0.734177
310 NWQ 0.440476 0.712329
311 48N 0.440367 0.87013
312 YLP 0.440367 0.817073
313 WMP 0.439655 0.864865
314 G5P 0.439252 0.894737
315 GA7 0.439252 0.88
316 AR6 AR6 0.439252 0.916667
317 G3D 0.438776 0.905405
318 TSB 0.438776 0.795181
319 D3Y 0.438776 0.763158
320 TXP 0.438596 0.894737
321 NZQ 0.438596 0.883117
322 ZZB 0.438596 0.792683
323 A5A 0.4375 0.804878
324 N5O 0.436782 0.736842
325 DND 0.436364 0.905405
326 NAX 0.436364 0.848101
327 UP5 0.436364 0.893333
328 NAI 0.436364 0.881579
329 VRT 0.43617 0.74359
330 SO8 0.43617 0.763158
331 SAI 0.43617 0.730769
332 1HA 0.435714 0.764045
333 A6D 0.435644 0.719512
334 QQX 0.435294 0.826667
335 GTA 0.435185 0.860759
336 TAD 0.435185 0.858974
337 ODP 0.434783 0.883117
338 V47 0.43299 0.780822
339 SSA 0.43299 0.776471
340 SMM 0.43299 0.682353
341 01K 0.432624 0.781609
342 OMR 0.432432 0.82716
343 DDS 0.431579 0.876712
344 139 0.429825 0.848101
345 COT 0.429577 0.781609
346 F8G 0.429577 0.731183
347 CC5 0.428571 0.814286
348 VMS 0.428571 0.785714
349 54H 0.428571 0.785714
350 52H 0.428571 0.776471
351 AP0 0.428571 0.87013
352 4TC 0.428571 0.87013
353 DZD 0.42735 0.858974
354 LPA AMP 0.427273 0.814815
355 EEM 0.427083 0.686747
356 AAT 0.427083 0.703704
357 N5A 0.426966 0.710526
358 BUA COA 0.426357 0.75
359 7MD 0.425926 0.8375
360 ARG AMP 0.425926 0.82716
361 3D1 0.425 0.77027
362 3L1 0.425 0.77027
363 53H 0.424242 0.776471
364 8X1 0.424242 0.75
365 5CA 0.424242 0.776471
366 MHZ 0.423913 0.694118
367 CA3 0.423611 0.781609
368 6V0 0.423423 0.87013
369 TXD 0.423423 0.881579
370 TAP 0.422764 0.906667
371 1DG 0.422764 0.894737
372 DG1 0.422764 0.894737
373 38Y 0.422414 0.804878
374 IOT 0.421053 0.829268
375 TXE 0.419643 0.881579
376 S7M 0.418367 0.686747
377 AHZ 0.418182 0.814815
378 P5A 0.417476 0.741573
379 T5A 0.417391 0.817073
380 SAM 0.416667 0.686747
381 YLB 0.415929 0.817073
382 7MC 0.415929 0.817073
383 F0P 0.415929 0.725
384 L3W 0.415929 0.905405
385 YLC 0.415929 0.8375
386 CPA 0.415929 0.825
387 NAD IBO 0.415929 0.916667
388 NAD TDB 0.415929 0.916667
389 NSS 0.415842 0.776471
390 DSZ 0.415842 0.776471
391 LSS 0.415842 0.758621
392 AAM 0.41573 0.971014
393 8PZ 0.415094 0.776471
394 NAP 0.414634 0.944444
395 OZP 0.414414 0.725
396 KOY 0.414414 0.8
397 SP1 0.413793 0.864865
398 RP1 0.413793 0.864865
399 CNA 0.413793 0.905405
400 A4P 0.412281 0.819277
401 NVA LMS 0.411765 0.75
402 YSA 0.411215 0.776471
403 8BR 0.411111 0.905405
404 6NA COA 0.410448 0.733333
405 F2R 0.410256 0.839506
406 5J9 0.409524 0.728395
407 RMW 0.409396 0.764045
408 CA5 0.409396 0.747253
409 ITT 0.408602 0.915493
410 NA0 0.408 0.931507
411 LEU LMS 0.407767 0.727273
412 HMG 0.407407 0.75
413 ALF ADP 3PG 0.40708 0.835443
414 AF3 ADP 3PG 0.40708 0.835443
415 NAD 0.40678 0.930556
416 COD 0.40678 0.788235
417 93P 0.406667 0.772727
418 UCA 0.406667 0.764045
419 2BA 0.406593 0.942029
420 CMP 0.406593 0.927536
421 71V 0.406593 0.881579
422 6C6 0.40625 0.88
423 QXP 0.405941 0.761905
424 GEK 0.405941 0.734177
425 12D 0.405405 0.783133
426 ADJ 0.405172 0.82716
427 YLA 0.405172 0.817073
428 KAA 0.403846 0.75
429 R2V 0.403846 0.761905
430 GSU 0.403846 0.776471
431 BT5 0.403361 0.829268
432 3GP 0.402174 0.891892
433 6IA 0.402062 0.835443
434 NX8 0.402062 0.691358
435 0UM 0.401961 0.695122
436 K3K 0.401869 0.776316
437 G G 6MZ C 0.401709 0.825
438 AYB 0.401709 0.807229
439 M24 0.401639 0.848101
440 DCR COA 0.40146 0.733333
441 X90 COA 0.40146 0.733333
442 EO3 COA 0.40146 0.733333
443 PLM COA 0.40146 0.733333
444 DKA COA 0.40146 0.733333
445 MYR COA 0.40146 0.733333
446 DAO COA 0.40146 0.733333
447 J7V 0.4 0.809524
448 80F 0.4 0.817073
449 A3D 0.4 0.917808
Ligand no: 2; Ligand: OXR; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 OXR 1 1
2 45D 0.75 0.69697
3 ECH 0.616438 0.6875
4 EQ3 0.61039 0.757576
5 RTL 0.57971 0.774194
Similar Ligands (3D)
Ligand no: 1; Ligand: A3P; Similar ligands found: 14
No: Ligand Similarity coefficient
1 THP 0.9261
2 IMP 0.8943
3 ATM 0.8869
4 FMP 0.8830
5 5GP 0.8826
6 XMP 0.8776
7 IMU 0.8741
8 G 0.8736
9 8OP 0.8672
10 57N 0.8636
11 MZP 0.8611
12 6MA 0.8608
13 MSS 0.8596
14 DG 0.8587
Ligand no: 2; Ligand: OXR; Similar ligands found: 9
No: Ligand Similarity coefficient
1 REA 0.9413
2 AZE 0.9263
3 RET 0.9213
4 RNE 0.8991
5 R12 0.8942
6 9CR 0.8835
7 R13 0.8830
8 BOG 0.8803
9 SOG 0.8586
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X8J; Ligand: AOI; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 1x8j.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5MEX PAP 43.4783
2 2Z5F A3P 44.9664
3 2Z5F A3P 44.9664
4 2GWH A3P 47.3154
5 2GWH A3P 47.3154
Pocket No.: 2; Query (leader) PDB : 1X8J; Ligand: A3P; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 1x8j.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5MEX PAP 43.4783
2 3QVV A3P 43.7288
3 2Z5F A3P 44.9664
4 2Z5F A3P 44.9664
5 2GWH A3P 47.3154
6 2GWH A3P 47.3154
Pocket No.: 3; Query (leader) PDB : 1X8J; Ligand: A3P; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 1x8j.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 5MEX PAP 43.4783
2 3QVV A3P 43.7288
3 2Z5F A3P 44.9664
4 2Z5F A3P 44.9664
5 2GWH A3P 47.3154
6 2GWH A3P 47.3154
Pocket No.: 4; Query (leader) PDB : 1X8J; Ligand: AOI; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 1x8j.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 5MEX PAP 43.4783
2 3QVV A3P 43.7288
3 2Z5F A3P 44.9664
4 2Z5F A3P 44.9664
5 2GWH A3P 47.3154
6 2GWH A3P 47.3154
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