Receptor
PDB id Resolution Class Description Source Keywords
3deh 2.5 Å EC: 3.4.22.56 CRYSTAL STRUCTURES OF CASPASE-3 WITH BOUND ISOQUINOLINE-1,3, DERIVATIVE INHIBITORS HOMO SAPIENS CASPASE-3 ISOQUINOLINE-1 3 4-TRIONE DERIVATIVES INACTIVAPROTEIN-INHIBITOR COMPLEX CYTOPLASM HYDROLASE APOPTOSISPHOSPHOPROTEIN POLYMORPHISM PROTEASE S-NITROSYLATION THPROTEASE ZYMOGEN
Ref.: ISOQUINOLINE-1,3,4-TRIONE DERIVATIVES INACTIVATE CA BY GENERATION OF REACTIVE OXYGEN SPECIES J.BIOL.CHEM. V. 283 30205 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RXA C:300;
 Valid;
 none;
 ic50 = 149 nM
175.141 C9 H5 N O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DEK 2.4 Å EC: 3.4.22.56 CRYSTAL STRUCTURES OF CASPASE-3 WITH BOUND ISOQUINOLINE-1,3, DERIVATIVE INHIBITORS HOMO SAPIENS CASPASE-3 ISOQUINOLINE-1 3 4-TRIONE DERIVATIVES INACTIVAPROTEIN-INHIBITOR COMPLEX APOPTOSIS CYTOPLASM HYDROLASEPHOSPHOPROTEIN POLYMORPHISM PROTEASE S-NITROSYLATION THPROTEASE ZYMOGEN
Ref.: ISOQUINOLINE-1,3,4-TRIONE DERIVATIVES INACTIVATE CA BY GENERATION OF REACTIVE OXYGEN SPECIES J.BIOL.CHEM. V. 283 30205 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
2 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
3 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
4 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
5 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
7 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
8 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
9 3DEH ic50 = 149 nM RXA C9 H5 N O3 c1ccc2c(c1....
10 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
11 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
70% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5IAR - ACE ASP GLU VAL ASP 0QE DTT n/a n/a
2 4EHF - ACE ASP GLU VAL ASP 0QE n/a n/a
3 4QUL - ACE ASP GLU VAL ASP 0QE n/a n/a
4 5IBR - ACE ASP GLU VAL ASP 0QE n/a n/a
5 4QUB - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QUA - ACE ASP GLU VAL ASP 0QE n/a n/a
7 4QTX - ACE ASP GLU VAL ASP 0QE n/a n/a
8 5IAS - ACE ASP GLU VAL ASP 0QE n/a n/a
9 4QUJ - ACE ASP GLU VAL ASP 0QE n/a n/a
10 4QU0 - ACE ASP GLU VAL ASP 0QE n/a n/a
11 4EHA - ACE ASP GLU VAL ASP 0QE n/a n/a
12 4QUI - ACE ASP GLU VAL ASP 0QE n/a n/a
13 5IAE - ACE ASP GLU VAL ASP 0QE n/a n/a
14 5I9T - ACE ASP GLU VAL ASP 0QE n/a n/a
15 5IAB - ACE ASP GLU VAL ASP 0QE n/a n/a
16 4QUD - ACE ASP GLU VAL ASP 0QE n/a n/a
17 4QU8 - ACE ASP GLU VAL ASP 0QE n/a n/a
18 4QU5 - ACE ASP GLU VAL ASP 0QE n/a n/a
19 5IAG - ASP ASP ASP MET n/a n/a
20 5IAK - ACE ASP GLU VAL ASP 0QE n/a n/a
21 4EHL - ACE ASP GLU VAL ASP 0QE n/a n/a
22 4QUE - ACE ASP GLU VAL ASP 0QE n/a n/a
23 4EHH - ACE ASP GLU VAL ASP 0QE n/a n/a
24 4EHK - ACE ASP GLU VAL ASP 0QE n/a n/a
25 5I9B - ACE ASP GLU VAL ASP 0QE n/a n/a
26 4EHD - ACE ASP GLU VAL ASP 0QE n/a n/a
27 4EHN - ACE ASP GLU VAL ASP 0QE n/a n/a
28 5IBP - ACE ASP GLU VAL ASP 0QE n/a n/a
29 4QUH - ACE ASP GLU VAL ASP 0QE n/a n/a
30 5IAJ - ACE ASP GLU VAL ASP 0QE n/a n/a
31 4QU9 - ACE ASP GLU VAL ASP 0QE n/a n/a
32 4QUG - ACE ASP GLU VAL ASP 0QE n/a n/a
33 5IBC - ACE ASP GLU VAL ASP 0QE n/a n/a
34 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
35 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
36 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
37 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
38 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
39 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
40 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
41 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
42 3DEH ic50 = 149 nM RXA C9 H5 N O3 c1ccc2c(c1....
43 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
44 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
45 5JFT - ACE ASP GLU VAL ASP 0QE n/a n/a
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6WI4 - LYS LEU PHE SER PHE GLY GLY n/a n/a
2 5IAR - ACE ASP GLU VAL ASP 0QE DTT n/a n/a
3 4EHF - ACE ASP GLU VAL ASP 0QE n/a n/a
4 4QUL - ACE ASP GLU VAL ASP 0QE n/a n/a
5 5IBR - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QUB - ACE ASP GLU VAL ASP 0QE n/a n/a
7 4QUA - ACE ASP GLU VAL ASP 0QE n/a n/a
8 4QTX - ACE ASP GLU VAL ASP 0QE n/a n/a
9 5IAS - ACE ASP GLU VAL ASP 0QE n/a n/a
10 4QUJ - ACE ASP GLU VAL ASP 0QE n/a n/a
11 4QU0 - ACE ASP GLU VAL ASP 0QE n/a n/a
12 4EHA - ACE ASP GLU VAL ASP 0QE n/a n/a
13 4QUI - ACE ASP GLU VAL ASP 0QE n/a n/a
14 5IAE - ACE ASP GLU VAL ASP 0QE n/a n/a
15 5I9T - ACE ASP GLU VAL ASP 0QE n/a n/a
16 5IAB - ACE ASP GLU VAL ASP 0QE n/a n/a
17 4QUD - ACE ASP GLU VAL ASP 0QE n/a n/a
18 4QU8 - ACE ASP GLU VAL ASP 0QE n/a n/a
19 4QU5 - ACE ASP GLU VAL ASP 0QE n/a n/a
20 5IAG - ASP ASP ASP MET n/a n/a
21 5IAK - ACE ASP GLU VAL ASP 0QE n/a n/a
22 4EHL - ACE ASP GLU VAL ASP 0QE n/a n/a
23 4QUE - ACE ASP GLU VAL ASP 0QE n/a n/a
24 4EHH - ACE ASP GLU VAL ASP 0QE n/a n/a
25 4EHK - ACE ASP GLU VAL ASP 0QE n/a n/a
26 5I9B - ACE ASP GLU VAL ASP 0QE n/a n/a
27 4EHD - ACE ASP GLU VAL ASP 0QE n/a n/a
28 4EHN - ACE ASP GLU VAL ASP 0QE n/a n/a
29 5IBP - ACE ASP GLU VAL ASP 0QE n/a n/a
30 4QUH - ACE ASP GLU VAL ASP 0QE n/a n/a
31 5IAJ - ACE ASP GLU VAL ASP 0QE n/a n/a
32 4QU9 - ACE ASP GLU VAL ASP 0QE n/a n/a
33 4QUG - ACE ASP GLU VAL ASP 0QE n/a n/a
34 5IBC - ACE ASP GLU VAL ASP 0QE n/a n/a
35 4N6G - 2GQ C13 H14 N2 O c1ccc2c(c1....
36 4NBL Kd = 0.47 uM 2J6 C16 H13 F N4 O c1cc(c(nc1....
37 3S70 - ACE VAL GLU ILE ASA n/a n/a
38 4N7M Kd = 3.4 uM 2GQ C13 H14 N2 O c1ccc2c(c1....
39 4NBN Kd = 44 uM 2J7 C18 H18 N4 O2 c1ccc(c(c1....
40 4HVA Kd = 1.3 uM 4HV C23 H22 N2 O5 COc1ccc(cc....
41 4N7J - 2GQ C13 H14 N2 O c1ccc2c(c1....
42 4N5D Kd = 607 uM 2FQ C9 H10 N4 O Cc1ncc2c(n....
43 4NBK Kd = 136 uM 2J5 C13 H14 N2 O Cc1cccnc1N....
44 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
45 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
46 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
47 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
48 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
49 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
50 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
51 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
52 3DEH ic50 = 149 nM RXA C9 H5 N O3 c1ccc2c(c1....
53 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
54 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
55 5JFT - ACE ASP GLU VAL ASP 0QE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RXA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RXA 1 1
2 ISN 0.4 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: RXA; Similar ligands found: 953
No: Ligand Similarity coefficient
1 NQ 1.0000
2 VK3 1.0000
3 TTL 0.9782
4 37T 0.9777
5 PE0 0.9775
6 Q24 0.9768
7 AQO 0.9762
8 9KT 0.9758
9 AJ2 0.9755
10 MEW 0.9753
11 M5K 0.9752
12 J9W 0.9752
13 BGC 0.9752
14 PYQ 0.9750
15 M6N 0.9747
16 AZ8 0.9740
17 LI6 0.9739
18 12Q 0.9719
19 M1Q 0.9719
20 4HC 0.9715
21 2ZQ 0.9699
22 KJH 0.9698
23 5QX 0.9684
24 7W1 0.9682
25 HQT 0.9678
26 495 0.9668
27 7ZE 0.9664
28 PXL 0.9656
29 MT0 0.9653
30 HZQ 0.9651
31 9DG 0.9650
32 NID 0.9639
33 AZA 0.9636
34 5WY 0.9635
35 TEP 0.9629
36 GLC 0.9619
37 KJY 0.9613
38 7NI 0.9611
39 QBK 0.9601
40 XAN 0.9599
41 Q6T 0.9598
42 URC 0.9594
43 12B 0.9593
44 GUN 0.9591
45 SKA 0.9587
46 IGA 0.9579
47 INE 0.9577
48 CFF 0.9573
49 PX7 0.9573
50 XHP 0.9569
51 B62 0.9568
52 EA1 0.9565
53 QPR 0.9564
54 0N7 0.9562
55 AZ9 0.9561
56 209 0.9560
57 141 0.9558
58 APZ 0.9557
59 HQD 0.9555
60 AKH 0.9552
61 24W 0.9548
62 JUG 0.9547
63 DQU 0.9546
64 OTW 0.9546
65 QX4 0.9546
66 G3F 0.9542
67 BDP 0.9533
68 BTY 0.9532
69 42C 0.9529
70 44W 0.9526
71 ZVO 0.9518
72 4MU 0.9518
73 HJP 0.9515
74 75K 0.9515
75 X8D 0.9515
76 67N 0.9512
77 FDB 0.9511
78 AZG 0.9509
79 G1O 0.9505
80 226 0.9505
81 FLV 0.9503
82 6BL 0.9501
83 H33 0.9500
84 GCS 0.9497
85 A2F 0.9492
86 290 0.9491
87 M1A 0.9490
88 HLZ 0.9490
89 8S0 0.9490
90 DRL 0.9489
91 1XM 0.9488
92 XAZ 0.9488
93 DX4 0.9486
94 R8V 0.9486
95 6AP 0.9481
96 ES1 0.9480
97 5RN 0.9480
98 MO8 0.9479
99 B55 0.9475
100 8TX 0.9475
101 IV2 0.9470
102 YH7 0.9467
103 1NP 0.9457
104 NDM 0.9453
105 HQY 0.9453
106 B57 0.9450
107 1SQ 0.9450
108 Z5P 0.9450
109 5SG 0.9450
110 3WA 0.9450
111 PEY 0.9448
112 0FO 0.9447
113 5JQ 0.9447
114 5IQ 0.9446
115 4YS 0.9444
116 CTL 0.9444
117 6GU 0.9443
118 CFP 0.9443
119 680 0.9442
120 5Q0 0.9440
121 CLZ 0.9438
122 15L 0.9438
123 0P6 0.9437
124 JBH 0.9435
125 JPZ 0.9435
126 9MG 0.9434
127 MUA 0.9432
128 1LM 0.9430
129 BOA 0.9427
130 MVN 0.9425
131 44V 0.9423
132 PFB 0.9423
133 8CM 0.9422
134 B53 0.9420
135 3HA 0.9419
136 UAN 0.9419
137 N5J 0.9419
138 IJZ 0.9418
139 ICO 0.9418
140 VNL 0.9415
141 1LQ 0.9412
142 JBQ 0.9412
143 6ME 0.9409
144 B60 0.9403
145 BHA 0.9399
146 PHH 0.9396
147 5CU 0.9392
148 3F0 0.9391
149 G6D 0.9388
150 HH8 0.9388
151 MAQ 0.9388
152 GIO 0.9387
153 M2K 0.9386
154 92K 0.9384
155 5NU 0.9384
156 TTY 0.9384
157 FOT 0.9382
158 FA0 0.9379
159 COU 0.9378
160 O72 0.9376
161 4FS 0.9376
162 LDR 0.9368
163 HNQ 0.9367
164 G5V 0.9365
165 NOJ 0.9364
166 KUF 0.9364
167 BEA 0.9363
168 3IT 0.9362
169 GCU 0.9362
170 DBH 0.9361
171 4ME 0.9361
172 03V 0.9360
173 4M0 0.9360
174 FE DB1 0.9358
175 0CU 0.9357
176 ISE 0.9357
177 CWS 0.9356
178 6VD 0.9355
179 HH5 0.9354
180 OCH 0.9352
181 UNC 0.9352
182 2AQ 0.9350
183 5JL 0.9349
184 JBK 0.9347
185 DIN 0.9342
186 3M0 0.9341
187 TOF 0.9340
188 H42 0.9339
189 4XH 0.9336
190 8IG 0.9335
191 4AA 0.9334
192 0FN 0.9331
193 DOB 0.9330
194 3MG 0.9326
195 GAL 0.9326
196 28N 0.9326
197 2FQ 0.9325
198 PQ0 0.9324
199 ES5 0.9323
200 DNA 0.9321
201 DPZ 0.9321
202 JB5 0.9319
203 39A 0.9318
204 9AP 0.9317
205 7VS 0.9316
206 F12 0.9316
207 E7Z 0.9314
208 BCP 0.9313
209 5WX 0.9312
210 2AK 0.9311
211 5WV 0.9306
212 18N 0.9306
213 ZYR 0.9304
214 A7W 0.9303
215 25W 0.9303
216 FBG 0.9302
217 PDC 0.9301
218 DNF 0.9300
219 NDH 0.9300
220 HHA 0.9300
221 2D0 0.9298
222 2KA 0.9295
223 5RG 0.9289
224 PRF 0.9287
225 8XQ 0.9285
226 7HQ 0.9285
227 DNC 0.9284
228 7WR 0.9280
229 NTZ 0.9280
230 KKN 0.9279
231 4KL 0.9278
232 C2Y 0.9277
233 G3E 0.9276
234 5M0 0.9275
235 3RK 0.9274
236 7W4 0.9273
237 92P 0.9272
238 7ME 0.9269
239 ES0 0.9265
240 EQT 0.9264
241 TBS 0.9263
242 SAL 0.9261
243 KIA 0.9260
244 KIB 0.9260
245 6M1 0.9257
246 GTR 0.9257
247 SHG 0.9255
248 LGC 0.9255
249 GRE 0.9255
250 6F0 0.9255
251 H5B 0.9255
252 RPQ 0.9252
253 3PF 0.9252
254 4TU 0.9251
255 3MA 0.9250
256 KT7 0.9250
257 CTS 0.9249
258 GDE 0.9247
259 ODO 0.9246
260 CWM 0.9244
261 BE2 0.9242
262 M0Q 0.9241
263 DBJ 0.9240
264 1XN 0.9239
265 2LY 0.9239
266 GTQ 0.9238
267 K17 0.9238
268 ES6 0.9237
269 PRZ 0.9235
270 M0W 0.9234
271 I3A 0.9234
272 XXR 0.9234
273 C2U 0.9231
274 ADK 0.9230
275 HLD 0.9230
276 BTE 0.9230
277 OA3 0.9226
278 32X 0.9226
279 2ZV 0.9225
280 ES7 0.9225
281 9FL 0.9225
282 4Z4 0.9223
283 5QY 0.9219
284 D48 0.9218
285 54G 0.9211
286 86J 0.9210
287 SE2 0.9209
288 MRW 0.9208
289 MVL 0.9208
290 HTP 0.9207
291 NTM 0.9207
292 3Z8 0.9207
293 XQG 0.9207
294 INS 0.9206
295 0W8 0.9205
296 6CS 0.9202
297 5OB 0.9202
298 KYA 0.9202
299 K32 0.9202
300 PHT 0.9199
301 Q88 0.9198
302 JKZ 0.9198
303 Q71 0.9197
304 MS9 0.9195
305 4AN 0.9194
306 4SV 0.9193
307 GIM 0.9191
308 DHK 0.9191
309 3U4 0.9189
310 D07 0.9189
311 RM1 0.9189
312 PXM 0.9188
313 SOE 0.9187
314 30G 0.9187
315 7VJ 0.9186
316 PH2 0.9184
317 FDR 0.9183
318 5NS 0.9182
319 1HN 0.9180
320 9TZ 0.9180
321 AA 0.9178
322 YSO 0.9176
323 SRO 0.9176
324 HPA 0.9173
325 I6G 0.9171
326 0GZ 0.9170
327 M1E 0.9170
328 AEZ 0.9168
329 EVA 0.9167
330 GJP 0.9165
331 4RU 0.9165
332 MHK 0.9163
333 MT8 0.9162
334 4JQ 0.9161
335 23A 0.9160
336 J5I 0.9160
337 2H5 0.9159
338 Q7A 0.9158
339 DQN 0.9157
340 3FH 0.9157
341 8MO 0.9157
342 XYP 0.9156
343 QX2 0.9155
344 BZX 0.9152
345 329 0.9151
346 LKA 0.9151
347 K22 0.9150
348 1WD 0.9148
349 7B3 0.9147
350 N8Y 0.9145
351 HFB 0.9144
352 BSP 0.9143
353 2HQ 0.9142
354 8ZE 0.9142
355 QWW 0.9141
356 F0J 0.9140
357 JKE 0.9139
358 ADE 0.9137
359 KLW 0.9136
360 UEG 0.9135
361 10L 0.9134
362 5RO 0.9134
363 SWD 0.9133
364 KJU 0.9133
365 LSA 0.9130
366 K6X 0.9130
367 BP1 0.9130
368 X09 0.9130
369 06B 0.9130
370 SYV 0.9129
371 7WV 0.9129
372 FBB 0.9128
373 3ID 0.9128
374 6MP 0.9127
375 2FY 0.9126
376 6AI 0.9126
377 6NT 0.9126
378 MT5 0.9125
379 FYU 0.9124
380 9CA 0.9124
381 1IT 0.9124
382 BK9 0.9123
383 F5B 0.9123
384 TWO 0.9120
385 39O 0.9120
386 5NE 0.9115
387 JAE 0.9115
388 5MK 0.9115
389 7B4 0.9115
390 J9Q 0.9113
391 X05 0.9110
392 14O 0.9110
393 7HP 0.9110
394 UFO 0.9109
395 5H1 0.9109
396 3NY 0.9108
397 H6B 0.9108
398 F60 0.9107
399 MQN 0.9106
400 2FG 0.9106
401 7WA 0.9105
402 GV9 0.9105
403 JBE 0.9103
404 97T 0.9103
405 JTH 0.9101
406 BCF 0.9100
407 4JT 0.9100
408 LXC 0.9100
409 8WO 0.9099
410 EJZ 0.9098
411 DHQ 0.9098
412 OXC 0.9094
413 BMA 0.9094
414 5VJ 0.9093
415 ASO 0.9090
416 3DM 0.9090
417 4NC 0.9090
418 BPU 0.9090
419 M4E 0.9090
420 BZ3 0.9089
421 HHR 0.9089
422 ORO 0.9088
423 NPY 0.9088
424 N2I 0.9088
425 GCB 0.9087
426 5MI 0.9087
427 V55 0.9086
428 9DA 0.9086
429 9HX 0.9084
430 ZZ8 0.9083
431 2K4 0.9082
432 82I 0.9080
433 1P7 0.9078
434 QUZ 0.9078
435 5VL 0.9078
436 SHA 0.9077
437 PCI 0.9076
438 0F9 0.9076
439 K2T 0.9075
440 M1H 0.9075
441 GTZ 0.9073
442 XQ0 0.9072
443 SWA 0.9071
444 52C 0.9071
445 3C1 0.9070
446 FUL 0.9069
447 27B 0.9069
448 ET2 0.9069
449 BBF 0.9068
450 GJS 0.9068
451 20J 0.9068
452 DIU 0.9067
453 GLA 0.9065
454 SVN 0.9065
455 0HO 0.9065
456 5MB 0.9064
457 ALL 0.9063
458 O2A 0.9063
459 AIN 0.9063
460 NVU 0.9063
461 ADZ 0.9063
462 ANF 0.9063
463 0HN 0.9063
464 0TU 0.9062
465 149 0.9062
466 DHB 0.9061
467 2ZM 0.9060
468 KFH 0.9060
469 AJV 0.9059
470 LZM 0.9059
471 5XC 0.9058
472 GOG 0.9056
473 64C 0.9054
474 4YO 0.9052
475 3C2 0.9050
476 CH9 0.9045
477 SKM 0.9044
478 CLW 0.9042
479 ES2 0.9041
480 SX1 0.9040
481 DMD 0.9040
482 FGZ 0.9038
483 ES4 0.9037
484 2HU 0.9035
485 YQA 0.9032
486 8HC 0.9032
487 IBF 0.9032
488 LZ2 0.9032
489 EXO 0.9031
490 PJW 0.9031
491 PD2 0.9030
492 JU2 0.9029
493 INO 0.9028
494 11S 0.9027
495 1P8 0.9027
496 9R5 0.9025
497 GM7 0.9024
498 JLZ 0.9024
499 HMU 0.9023
500 LT2 0.9022
501 6NI 0.9019
502 KDV 0.9018
503 ARP 0.9018
504 DOR 0.9017
505 36R 0.9016
506 ABI 0.9016
507 5NI 0.9016
508 QAS 0.9013
509 AJY 0.9013
510 NNO 0.9012
511 42A 0.9012
512 34D 0.9010
513 GYE 0.9010
514 ES9 0.9007
515 SOR 0.9006
516 KYD 0.9006
517 XX2 0.9005
518 DRG 0.9004
519 PM6 0.9003
520 8G0 0.9002
521 93K 0.9002
522 SXS 0.9002
523 15N 0.9000
524 5GU 0.9000
525 OVM 0.8998
526 2HO 0.8998
527 173 0.8997
528 VGD 0.8996
529 0JD 0.8995
530 F3B 0.8995
531 3A9 0.8995
532 1F1 0.8994
533 3MB 0.8994
534 B5D 0.8994
535 AW5 0.8993
536 APS 0.8993
537 23J 0.8992
538 TH7 0.8992
539 TIY 0.8991
540 1U6 0.8990
541 THA 0.8989
542 WOO 0.8989
543 1X7 0.8988
544 LDP 0.8987
545 DX3 0.8987
546 4A3 0.8987
547 BNT 0.8986
548 5B1 0.8986
549 TGX 0.8986
550 GZ8 0.8985
551 FHB 0.8984
552 2AL 0.8983
553 F81 0.8983
554 ROI 0.8980
555 NAG 0.8980
556 HKD 0.8979
557 K3Q 0.8979
558 HMH 0.8978
559 FBT 0.8976
560 0XT 0.8974
561 TT4 0.8973
562 SYA 0.8973
563 MYJ 0.8972
564 IPB 0.8970
565 1DW 0.8969
566 AHR 0.8969
567 HA7 0.8968
568 H4N 0.8967
569 Q77 0.8965
570 8WT 0.8964
571 3HM 0.8962
572 5WU 0.8962
573 FK1 0.8961
574 JR2 0.8960
575 9EW 0.8959
576 G12 0.8957
577 QAT 0.8954
578 MZB 0.8954
579 GCW 0.8953
580 MAN 0.8953
581 XYS 0.8951
582 EYK 0.8951
583 CN0 0.8950
584 2CK 0.8950
585 F05 0.8950
586 G2F 0.8949
587 0FK 0.8948
588 5VM 0.8948
589 6M9 0.8947
590 15E 0.8944
591 4M4 0.8941
592 XXP 0.8939
593 3J8 0.8936
594 P9P 0.8936
595 GOX 0.8936
596 S76 0.8935
597 39U 0.8935
598 MR1 0.8934
599 JFD 0.8933
600 JIF 0.8932
601 KBG 0.8930
602 E1T 0.8930
603 GXY 0.8930
604 HIS 0.8928
605 DEE 0.8926
606 JG8 0.8925
607 ADA 0.8925
608 CHB 0.8924
609 948 0.8923
610 NPO 0.8919
611 F9Y 0.8919
612 6RQ 0.8919
613 ABV 0.8917
614 CCV 0.8915
615 GNM 0.8912
616 IFL 0.8912
617 1KP 0.8911
618 GZL 0.8910
619 BCU 0.8910
620 K8X 0.8910
621 GIV 0.8908
622 3GQ 0.8907
623 8W9 0.8907
624 IBM 0.8906
625 CKA 0.8902
626 OTD 0.8901
627 2A7 0.8901
628 7MX 0.8900
629 9TW 0.8899
630 CWJ 0.8899
631 0RW 0.8897
632 XM0 0.8897
633 ZZZ 0.8896
634 2EC 0.8894
635 ONR 0.8894
636 6M4 0.8891
637 RAM 0.8891
638 UQ 0.8890
639 FP1 0.8888
640 DBX 0.8886
641 60Q 0.8886
642 HA5 0.8884
643 F1A 0.8883
644 1GN 0.8882
645 OMD 0.8881
646 PHB 0.8881
647 KGK 0.8880
648 5CL 0.8880
649 1U1 0.8879
650 MWP 0.8879
651 67X 0.8879
652 261 0.8878
653 FB1 0.8877
654 8NY 0.8876
655 GTL 0.8875
656 5HN 0.8873
657 9FE 0.8872
658 94W 0.8872
659 4XV 0.8872
660 MBG 0.8872
661 D1X 0.8871
662 X6X 0.8871
663 8GC 0.8871
664 3HB 0.8870
665 3NT 0.8869
666 JDN 0.8868
667 35C 0.8868
668 7MH 0.8868
669 KBB 0.8868
670 YIO 0.8868
671 GAB 0.8866
672 LT8 0.8865
673 T6C 0.8864
674 2MN 0.8864
675 4V6 0.8864
676 3AB 0.8862
677 4CS 0.8862
678 E3D 0.8861
679 VNJ 0.8860
680 L7T 0.8860
681 53C 0.8858
682 EUG 0.8856
683 W81 0.8856
684 GCV 0.8855
685 AX7 0.8853
686 1QP 0.8850
687 2A9 0.8850
688 OVV 0.8849
689 PAB 0.8848
690 FLC 0.8848
691 PA1 0.8846
692 PBA 0.8846
693 DIE 0.8846
694 R9Y 0.8844
695 F31 0.8841
696 582 0.8840
697 8GK 0.8839
698 FBV 0.8838
699 C9E 0.8836
700 ZZT 0.8833
701 XQK 0.8832
702 JAW 0.8832
703 270 0.8832
704 GXL 0.8830
705 3DO 0.8829
706 VXX 0.8828
707 IHB 0.8827
708 UFV 0.8826
709 8H8 0.8826
710 HBD 0.8825
711 BZJ 0.8820
712 A29 0.8820
713 SJ5 0.8820
714 X0V 0.8818
715 QWN 0.8818
716 537 0.8818
717 TIU 0.8817
718 VOH 0.8814
719 I1N 0.8814
720 FCB 0.8811
721 NOY 0.8807
722 HXX 0.8807
723 ZWZ 0.8807
724 TVP 0.8806
725 B56 0.8806
726 2F6 0.8804
727 4HM 0.8803
728 QQQ 0.8803
729 DPT 0.8798
730 QIC 0.8797
731 2MI 0.8797
732 E1K 0.8796
733 LCN 0.8795
734 1Y6 0.8795
735 3TJ 0.8794
736 K37 0.8793
737 GLT 0.8792
738 4XS 0.8792
739 M5N 0.8790
740 NGO 0.8789
741 PBZ 0.8788
742 GCO 0.8788
743 826 0.8787
744 MFB 0.8787
745 GT0 0.8784
746 A13 0.8783
747 49O 0.8783
748 7FF 0.8782
749 J01 0.8782
750 JND 0.8782
751 9PY 0.8781
752 QSH 0.8781
753 JA8 0.8780
754 DMJ 0.8779
755 4VS 0.8779
756 3BZ 0.8778
757 WCE 0.8777
758 2BG 0.8776
759 IFP 0.8776
760 8XL 0.8774
761 OW4 0.8773
762 GAF 0.8773
763 PQK 0.8772
764 1WG 0.8771
765 4MA 0.8771
766 RM4 0.8770
767 1XA 0.8770
768 JXN 0.8770
769 60P 0.8768
770 MXX 0.8768
771 FDK 0.8767
772 DFB 0.8766
773 9ZE 0.8764
774 GOO 0.8764
775 EKZ 0.8763
776 AMG 0.8762
777 E7R 0.8761
778 ZZ3 0.8760
779 NDG 0.8756
780 P72 0.8755
781 7I2 0.8754
782 KIF 0.8754
783 P92 0.8754
784 FUC 0.8750
785 FSW 0.8750
786 J9T 0.8749
787 QXW 0.8745
788 RNS 0.8745
789 8NX 0.8743
790 3QV 0.8741
791 3R6 0.8740
792 174 0.8740
793 ARB 0.8740
794 ASC 0.8738
795 1WC 0.8736
796 1A7 0.8735
797 HLR 0.8734
798 2SX 0.8732
799 EV0 0.8731
800 2D3 0.8731
801 FUF 0.8729
802 BPY 0.8727
803 54X 0.8727
804 BHO 0.8726
805 SYR 0.8723
806 NSP 0.8722
807 293 0.8720
808 D3M 0.8719
809 TXW 0.8719
810 GSY 0.8718
811 24B 0.8718
812 TSS 0.8718
813 12M 0.8718
814 1M2 0.8716
815 GVG 0.8715
816 BRT 0.8714
817 8OZ 0.8713
818 AY4 0.8713
819 NLA 0.8713
820 3SK 0.8713
821 RHU 0.8712
822 NMJ 0.8711
823 AN3 0.8708
824 4FH 0.8708
825 2K8 0.8707
826 G4D 0.8707
827 R8S 0.8707
828 XIY 0.8707
829 DEN 0.8706
830 6KT 0.8706
831 344 0.8705
832 IAC 0.8705
833 PFL 0.8705
834 IPZ 0.8703
835 AC6 0.8703
836 Z82 0.8700
837 F6P 0.8698
838 4P5 0.8698
839 2JK 0.8694
840 68A 0.8694
841 ESI 0.8692
842 K5W 0.8690
843 JZ3 0.8690
844 ANN 0.8689
845 DK1 0.8687
846 HHS 0.8687
847 M6Z 0.8685
848 FHN 0.8684
849 ZB1 0.8683
850 FA6 0.8683
851 GAG 0.8683
852 SR4 0.8681
853 6XI 0.8680
854 FH2 0.8677
855 FBU 0.8675
856 H62 0.8673
857 150 0.8670
858 MMA 0.8670
859 IUP 0.8667
860 TBP 0.8665
861 4SX 0.8665
862 3Z7 0.8664
863 KJ5 0.8664
864 K44 0.8663
865 2CQ 0.8662
866 HQJ 0.8662
867 NCD 0.8661
868 TFU 0.8660
869 EN1 0.8659
870 BA5 0.8658
871 1AL 0.8657
872 7CT 0.8657
873 FA3 0.8655
874 PYD 0.8655
875 SVD 0.8655
876 091 0.8653
877 NCT 0.8653
878 IFM 0.8650
879 L99 0.8650
880 NGT 0.8650
881 7MU 0.8646
882 7D2 0.8646
883 51R 0.8646
884 F69 0.8633
885 3XX 0.8630
886 HBO 0.8630
887 EMZ 0.8630
888 QSB 0.8628
889 4ZC 0.8627
890 XM5 0.8626
891 JB8 0.8624
892 TH0 0.8622
893 KOJ 0.8622
894 0TR 0.8619
895 IND 0.8617
896 TQU 0.8617
897 FCA 0.8616
898 BZI 0.8616
899 NK 0.8613
900 286 0.8611
901 II6 0.8610
902 DGJ 0.8609
903 IDM 0.8609
904 HX3 0.8609
905 MPI 0.8609
906 GVH 0.8609
907 W8G 0.8602
908 2O6 0.8601
909 0R1 0.8600
910 BZF 0.8598
911 MCT 0.8597
912 OXZ 0.8596
913 TNF 0.8595
914 PBR 0.8590
915 LAO 0.8589
916 OVP 0.8589
917 0CT 0.8589
918 LZ1 0.8589
919 DHR 0.8588
920 2GS 0.8588
921 ISZ 0.8587
922 N0Z 0.8587
923 TDR 0.8587
924 URF 0.8585
925 NSG 0.8584
926 GNL 0.8584
927 6PC 0.8582
928 BEZ 0.8581
929 TYL 0.8576
930 0R0 0.8575
931 BEN 0.8574
932 X0W 0.8571
933 ICP 0.8570
934 RIB 0.8570
935 L3Q 0.8567
936 XYD 0.8565
937 NCA 0.8563
938 NGA 0.8561
939 64E 0.8558
940 ESP 0.8556
941 BAM 0.8556
942 WBU 0.8553
943 2AC 0.8553
944 XBZ 0.8553
945 MFU 0.8549
946 NIO 0.8549
947 6E8 0.8546
948 BZ2 0.8546
949 QOS 0.8539
950 NBZ 0.8534
951 MWM 0.8533
952 GYP 0.8530
953 4ZE 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DEK; Ligand: RXD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3dek.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3DEK; Ligand: RXD; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3dek.bio3) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1SC3 MLI 35.2273
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