Receptor
PDB id Resolution Class Description Source Keywords
3NYD 1.23 Å EC: 3.2.1.8 CRYSTAL STRUCTURE OF KEMP ELIMINASE HG-2 COMPLEXED WITH TRAN STATE ANALOG 5-NITRO BENZOTRIAZOLE THERMOASCUS AURANTIACUS TIM BARREL KEMP ELIMINATION ENZYME HYDROLASE
Ref.: ITERATIVE APPROACH TO COMPUTATIONAL ENZYME DESIGN. PROC.NATL.ACAD.SCI.USA V. 109 3790 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3NY A:317;
B:317;
 Valid;
Valid;
 none;
none;
 submit data
164.122 C6 H4 N4 O2 c1cc2...
ACT A:318;
A:319;
A:320;
B:318;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
SO4 A:321;
A:322;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BS0 1.09 Å EC: 3.2.1.8 CRYSTAL STRUCTURE OF KEMP ELIMINASE HG3.17 E47N,N300D COMPLE TRANSITION STATE ANALOG 6-NITROBENZOTRIAZOLE THERMOASCUS AURANTIACUS LYASE-LYASE INHIBITOR COMPLEX COMPUTATIONAL PROTEIN DESIGNTRANSFER KEMP ELIMINATION DIRECTED EVOLUTION TRANSITION TUNING BOTTOM-UP ENZYME CONSTRUCTION ELEMENTARY CHEMICAL CATALYSIS
Ref.: PRECISION IS ESSENTIAL FOR EFFICIENT CATALYSIS IN A EVOLVED KEMP ELIMINASE NATURE V. 503 418 2013
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 2BNJ - XYP XYP AHR FER n/a n/a
2 7K4X Kd = 13.04 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
3 5RGA - 6NT C6 H4 N4 O2 c1cc2c(cc1....
4 7K4Z - 6NT C6 H4 N4 O2 c1cc2c(cc1....
5 1GOR - XYS XYP n/a n/a
6 7K4Q Kd = 372.5 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
7 5RGD - 6NT C6 H4 N4 O2 c1cc2c(cc1....
8 7K4U - 6NT C6 H4 N4 O2 c1cc2c(cc1....
9 5RGC - 6NT C6 H4 N4 O2 c1cc2c(cc1....
10 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
11 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
12 5RGB - 6NT C6 H4 N4 O2 c1cc2c(cc1....
13 5RGE - 6NT C6 H4 N4 O2 c1cc2c(cc1....
14 1GOQ - XYP XYP n/a n/a
15 5RGF - 6NT C6 H4 N4 O2 c1cc2c(cc1....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1B30 - XYP XYP XYP n/a n/a
2 1B3V - XYS C5 H10 O5 C1[C@H]([C....
3 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
4 1B3X - XYP XYP XYP n/a n/a
5 1B3Z - XYP XYP XYP n/a n/a
6 2BNJ - XYP XYP AHR FER n/a n/a
7 7K4X Kd = 13.04 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
8 5RGA - 6NT C6 H4 N4 O2 c1cc2c(cc1....
9 7K4Z - 6NT C6 H4 N4 O2 c1cc2c(cc1....
10 1GOR - XYS XYP n/a n/a
11 7K4Q Kd = 372.5 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
12 5RGD - 6NT C6 H4 N4 O2 c1cc2c(cc1....
13 7K4U - 6NT C6 H4 N4 O2 c1cc2c(cc1....
14 5RGC - 6NT C6 H4 N4 O2 c1cc2c(cc1....
15 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
16 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
17 5RGB - 6NT C6 H4 N4 O2 c1cc2c(cc1....
18 5RGE - 6NT C6 H4 N4 O2 c1cc2c(cc1....
19 1GOQ - XYP XYP n/a n/a
20 5RGF - 6NT C6 H4 N4 O2 c1cc2c(cc1....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1V0M - XDN XYP n/a n/a
2 1V0N - XIF XYP n/a n/a
3 1V0K Ki = 40 uM XYP XDN n/a n/a
4 1V0L Ki = 480 nM XIF XYP n/a n/a
5 1OD8 - XDL XYP n/a n/a
6 3W25 - XYP XYP n/a n/a
7 3W27 - XYS XYP n/a n/a
8 3W26 - XYP XYP XYP n/a n/a
9 3W29 - XYS XYP XYP XYP n/a n/a
10 3W28 - XYS XYP XYP n/a n/a
11 1B30 - XYP XYP XYP n/a n/a
12 1B3V - XYS C5 H10 O5 C1[C@H]([C....
13 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
14 1B3X - XYP XYP XYP n/a n/a
15 1B3Z - XYP XYP XYP n/a n/a
16 1ISY - BGC C6 H12 O6 C([C@@H]1[....
17 1V6W - XYP XYP n/a n/a
18 1ISX - XYP XYP n/a n/a
19 1ISZ - GAL C6 H12 O6 C([C@@H]1[....
20 1V6U - XYP XYP n/a n/a
21 1V6X - XYP XYP n/a n/a
22 1V6V - XYP XYP n/a n/a
23 2D24 - XYS XYS n/a n/a
24 2D23 - XYS AZI XYS n/a n/a
25 1IT0 - BGC GAL n/a n/a
26 1ISW - XYP XYP n/a n/a
27 2D20 - NPO C6 H5 N O3 c1cc(ccc1[....
28 1ISV - XYP C5 H10 O5 C1[C@H]([C....
29 3EMZ - HXH C19 H21 N O4 c1ccc(cc1)....
30 3WUE - XYP C5 H10 O5 C1[C@H]([C....
31 3WUG - XYP C5 H10 O5 C1[C@H]([C....
32 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
33 1FHD Ki = 0.15 uM XYP XIM n/a n/a
34 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
35 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
36 1FH9 Ki = 0.37 uM LOX XYP n/a n/a
37 5D4Y - XYP XYP n/a n/a
38 2FGL - XYS XYS n/a n/a
39 3NJ3 - XYP XYP n/a n/a
40 1VBR - XYP XYS n/a n/a
41 2BNJ - XYP XYP AHR FER n/a n/a
42 7K4X Kd = 13.04 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
43 5RGA - 6NT C6 H4 N4 O2 c1cc2c(cc1....
44 7K4Z - 6NT C6 H4 N4 O2 c1cc2c(cc1....
45 1GOR - XYS XYP n/a n/a
46 7K4Q Kd = 372.5 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
47 5RGD - 6NT C6 H4 N4 O2 c1cc2c(cc1....
48 7K4U - 6NT C6 H4 N4 O2 c1cc2c(cc1....
49 5RGC - 6NT C6 H4 N4 O2 c1cc2c(cc1....
50 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
51 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
52 5RGB - 6NT C6 H4 N4 O2 c1cc2c(cc1....
53 5RGE - 6NT C6 H4 N4 O2 c1cc2c(cc1....
54 1GOQ - XYP XYP n/a n/a
55 5RGF - 6NT C6 H4 N4 O2 c1cc2c(cc1....
56 1UQY - XYP XYP XYP XYP n/a n/a
57 1UR1 - XYS XYP AHR n/a n/a
58 1UQZ - XYP XYP XYP GCV n/a n/a
59 3RDK - XYS XYP XYP GCV n/a n/a
60 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
61 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC n/a n/a
62 1R87 - XYP XYP n/a n/a
63 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3NY; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3NY 1 1
2 6NT 0.5 1
3 5NI 0.42 0.926829
4 2ZM 0.411765 0.926829
Similar Ligands (3D)
Ligand no: 1; Ligand: 3NY; Similar ligands found: 1293
No: Ligand Similarity coefficient
1 6NI 1.0000
2 0HN 1.0000
3 2HU 1.0000
4 1F1 0.9996
5 0HO 0.9970
6 ABI 0.9969
7 JAW 0.9962
8 3A9 0.9956
9 JDN 0.9921
10 15N 0.9916
11 JB8 0.9912
12 0JD 0.9886
13 E1T 0.9814
14 HA5 0.9797
15 BZ3 0.9775
16 BZ2 0.9754
17 4WL 0.9738
18 5OB 0.9733
19 8ZE 0.9729
20 BCU 0.9718
21 INO 0.9715
22 5XC 0.9710
23 ESX 0.9707
24 9ZE 0.9706
25 ICO 0.9682
26 9FE 0.9680
27 9FL 0.9673
28 DHB 0.9661
29 M2K 0.9658
30 EA1 0.9645
31 NNO 0.9641
32 4P5 0.9638
33 6KT 0.9632
34 6FZ 0.9630
35 9CA 0.9629
36 1IT 0.9627
37 E5X 0.9627
38 4ZA 0.9625
39 SLS 0.9620
40 2BG 0.9620
41 5RN 0.9617
42 ESP 0.9617
43 4NC 0.9615
44 ICB 0.9613
45 FHB 0.9613
46 93K 0.9607
47 J9Q 0.9606
48 TYL 0.9606
49 8XL 0.9603
50 C2Y 0.9603
51 K97 0.9601
52 F9Y 0.9595
53 PD2 0.9595
54 4A3 0.9594
55 MR1 0.9592
56 MYJ 0.9587
57 MAJ 0.9586
58 2HC 0.9580
59 N2I 0.9577
60 2HO 0.9576
61 F31 0.9574
62 52C 0.9563
63 CWJ 0.9562
64 XX2 0.9562
65 IAC 0.9559
66 ANN 0.9558
67 2O6 0.9558
68 FA0 0.9557
69 XIY 0.9555
70 SN4 0.9553
71 CHB 0.9543
72 OVM 0.9540
73 VNL 0.9538
74 4RU 0.9534
75 KYA 0.9534
76 P9P 0.9533
77 3HM 0.9532
78 CH9 0.9526
79 3PF 0.9525
80 PNZ 0.9524
81 DOB 0.9522
82 173 0.9522
83 92P 0.9521
84 PEY 0.9517
85 4NB 0.9516
86 I3A 0.9515
87 GJP 0.9509
88 5CU 0.9507
89 1HN 0.9506
90 4TU 0.9505
91 PHB 0.9502
92 BQ2 0.9500
93 5QY 0.9500
94 HHI 0.9499
95 DNF 0.9496
96 94W 0.9487
97 ESI 0.9487
98 COU 0.9486
99 QSB 0.9485
100 TSR 0.9483
101 3MB 0.9483
102 03V 0.9482
103 PAB 0.9481
104 PJW 0.9477
105 GO2 0.9477
106 PDC 0.9476
107 H42 0.9475
108 8G0 0.9474
109 97T 0.9474
110 IHB 0.9472
111 428 0.9471
112 5RO 0.9470
113 9TW 0.9468
114 4BZ 0.9468
115 4M0 0.9467
116 4FS 0.9464
117 OCH 0.9464
118 BZJ 0.9463
119 BHA 0.9460
120 L14 0.9457
121 AHN 0.9454
122 ES5 0.9451
123 KDV 0.9450
124 M4E 0.9450
125 JB5 0.9450
126 4NM 0.9449
127 8HC 0.9447
128 4BL 0.9447
129 AMH 0.9445
130 2AQ 0.9444
131 4BY 0.9444
132 AN3 0.9442
133 1M2 0.9441
134 KJU 0.9440
135 ET2 0.9437
136 0FK 0.9437
137 RM1 0.9437
138 ODO 0.9436
139 ONR 0.9435
140 NPO 0.9432
141 BGC 0.9432
142 OW4 0.9430
143 0F9 0.9428
144 EYV 0.9428
145 7HQ 0.9428
146 D48 0.9427
147 5NU 0.9421
148 GDE 0.9421
149 LQ2 0.9420
150 F4E 0.9418
151 1Y6 0.9418
152 SNU 0.9416
153 8WO 0.9413
154 1A7 0.9409
155 36E 0.9407
156 4I8 0.9407
157 E7Z 0.9405
158 5GU 0.9405
159 Z5P 0.9404
160 HC4 0.9404
161 TTL 0.9403
162 9R5 0.9402
163 92K 0.9400
164 P72 0.9399
165 NDH 0.9398
166 SNO 0.9397
167 4MA 0.9397
168 4JT 0.9395
169 0BP 0.9393
170 M45 0.9392
171 12T 0.9391
172 FBB 0.9391
173 BPN 0.9390
174 TT4 0.9389
175 TZF 0.9387
176 HIS 0.9386
177 TSS 0.9386
178 MSR 0.9386
179 4JQ 0.9385
180 MQN 0.9383
181 AKG 0.9382
182 5VL 0.9381
183 F60 0.9379
184 N8Y 0.9378
185 2FY 0.9377
186 30G 0.9375
187 YZM 0.9375
188 PAC 0.9373
189 DEW 0.9371
190 4AA 0.9370
191 JLZ 0.9370
192 5MB 0.9369
193 2LY 0.9368
194 LNR 0.9368
195 PBZ 0.9367
196 5XB 0.9366
197 4FA 0.9365
198 CLW 0.9364
199 UNJ 0.9364
200 K2T 0.9361
201 X0V 0.9361
202 2K4 0.9360
203 KTW 0.9360
204 AC6 0.9359
205 PPY 0.9358
206 SKM 0.9358
207 PIM 0.9355
208 4SX 0.9355
209 OGA 0.9355
210 G3E 0.9351
211 R20 0.9350
212 SYV 0.9350
213 SKF 0.9350
214 ES2 0.9348
215 5LA 0.9348
216 SHA 0.9345
217 OW7 0.9345
218 CPZ 0.9344
219 6AI 0.9344
220 GAB 0.9344
221 5H1 0.9343
222 717 0.9343
223 14O 0.9342
224 BNL 0.9341
225 RNO 0.9340
226 BEA 0.9340
227 EVF 0.9339
228 3AB 0.9339
229 SE2 0.9337
230 LT2 0.9336
231 J9T 0.9336
232 PO6 0.9335
233 KJH 0.9335
234 27B 0.9333
235 VGD 0.9332
236 15E 0.9331
237 LDP 0.9330
238 5MI 0.9328
239 4LW 0.9325
240 PHU 0.9324
241 ZXD 0.9324
242 OVV 0.9324
243 36R 0.9322
244 P9E 0.9320
245 BZX 0.9318
246 42C 0.9317
247 8WT 0.9316
248 4FH 0.9315
249 J5I 0.9313
250 HBD 0.9313
251 826 0.9313
252 3HB 0.9313
253 0TU 0.9312
254 PIY 0.9311
255 0N7 0.9311
256 4Z4 0.9310
257 SHI 0.9309
258 J6W 0.9309
259 LFC 0.9309
260 11S 0.9309
261 CFI 0.9309
262 6RQ 0.9308
263 M4T 0.9308
264 R8S 0.9308
265 AA 0.9308
266 2F6 0.9307
267 TCA 0.9307
268 2HQ 0.9306
269 MS9 0.9305
270 0W1 0.9305
271 ES9 0.9302
272 TGX 0.9301
273 36Y 0.9301
274 S0E 0.9300
275 12Q 0.9300
276 1P8 0.9298
277 J9W 0.9298
278 UAN 0.9297
279 BDP 0.9297
280 IPB 0.9297
281 TIU 0.9297
282 HDH 0.9296
283 XX3 0.9295
284 BK9 0.9295
285 363 0.9295
286 NOY 0.9294
287 42A 0.9294
288 HQJ 0.9294
289 5QX 0.9293
290 6VD 0.9293
291 B62 0.9292
292 TTY 0.9292
293 RD4 0.9291
294 7W1 0.9291
295 0LH 0.9290
296 N2Z 0.9290
297 BSX 0.9289
298 EKZ 0.9289
299 L5V 0.9288
300 3ID 0.9288
301 NID 0.9287
302 CTL 0.9287
303 DHI 0.9286
304 URC 0.9286
305 GTQ 0.9285
306 61M 0.9284
307 ANF 0.9284
308 S2G 0.9283
309 4ME 0.9282
310 DHK 0.9282
311 3ZB 0.9281
312 86J 0.9281
313 QBK 0.9281
314 NOJ 0.9280
315 ZYR 0.9280
316 PBA 0.9278
317 OVP 0.9278
318 1L5 0.9277
319 JG8 0.9276
320 4HC 0.9276
321 259 0.9275
322 ASC 0.9274
323 44V 0.9274
324 EXD 0.9273
325 DHR 0.9273
326 HQT 0.9273
327 FUD 0.9273
328 KUF 0.9273
329 LZM 0.9272
330 H4N 0.9270
331 IFP 0.9269
332 M1Q 0.9268
333 NCT 0.9267
334 AOT 0.9267
335 5VM 0.9267
336 G2F 0.9266
337 3HA 0.9266
338 FK8 0.9265
339 4YO 0.9264
340 6TZ 0.9264
341 AZ9 0.9263
342 RAT 0.9260
343 HHA 0.9260
344 CWS 0.9260
345 9TZ 0.9260
346 4CS 0.9259
347 L99 0.9258
348 ASO 0.9256
349 Z82 0.9256
350 BTY 0.9255
351 3NT 0.9255
352 A5E 0.9254
353 XHP 0.9253
354 8GC 0.9253
355 X0U 0.9252
356 ABV 0.9251
357 INE 0.9251
358 TWO 0.9250
359 XQ0 0.9248
360 A7H 0.9247
361 IWT 0.9247
362 2HG 0.9247
363 PQK 0.9245
364 N91 0.9245
365 2MI 0.9245
366 QSH 0.9245
367 HQD 0.9243
368 8OZ 0.9242
369 53C 0.9241
370 GVG 0.9241
371 M5H 0.9239
372 SRO 0.9238
373 DMD 0.9237
374 DE5 0.9236
375 M3H 0.9236
376 Q6T 0.9236
377 3M0 0.9235
378 FK1 0.9234
379 AZ8 0.9234
380 3BU 0.9233
381 OTW 0.9233
382 5RG 0.9233
383 TYE 0.9231
384 YRL 0.9229
385 2FQ 0.9229
386 174 0.9229
387 IOS 0.9227
388 NAG 0.9226
389 KOJ 0.9226
390 GZL 0.9225
391 GUA 0.9225
392 DBH 0.9224
393 K34 0.9222
394 QUS 0.9221
395 2KA 0.9220
396 0FO 0.9220
397 GLC 0.9219
398 1P7 0.9218
399 OTR 0.9218
400 NVU 0.9218
401 C1M 0.9217
402 3DM 0.9217
403 DHY 0.9216
404 5WY 0.9216
405 5HN 0.9216
406 2AL 0.9214
407 QX4 0.9214
408 44W 0.9213
409 MPV 0.9212
410 VXX 0.9211
411 QPR 0.9211
412 4HM 0.9209
413 FYU 0.9209
414 ISZ 0.9208
415 KTA 0.9208
416 FGZ 0.9208
417 AJ2 0.9208
418 EN1 0.9207
419 FP1 0.9206
420 DQU 0.9206
421 7VP 0.9205
422 A29 0.9205
423 I3E 0.9204
424 M5K 0.9204
425 5M0 0.9204
426 XAN 0.9203
427 YPN 0.9202
428 PE0 0.9202
429 IFL 0.9201
430 AEF 0.9201
431 7ME 0.9200
432 Q02 0.9198
433 AKH 0.9198
434 1AL 0.9197
435 3DO 0.9196
436 THA 0.9195
437 DNA 0.9195
438 A7W 0.9195
439 SAN 0.9195
440 FBS 0.9194
441 FDR 0.9193
442 XDK 0.9193
443 M6N 0.9193
444 H5B 0.9192
445 DIN 0.9192
446 1VK 0.9192
447 R2P 0.9190
448 EUE 0.9190
449 BPY 0.9189
450 Q24 0.9189
451 8CM 0.9188
452 APS 0.9187
453 FHC 0.9187
454 TPA 0.9186
455 0P6 0.9185
456 6ME 0.9183
457 8NX 0.9183
458 SSC 0.9182
459 AX7 0.9182
460 270 0.9182
461 8TX 0.9182
462 463 0.9182
463 5WV 0.9182
464 CN0 0.9181
465 4KL 0.9181
466 J9N 0.9181
467 DRG 0.9180
468 AJY 0.9179
469 5GT 0.9177
470 JA8 0.9177
471 AQO 0.9177
472 M4S 0.9176
473 GOJ 0.9174
474 P92 0.9174
475 28N 0.9174
476 1QP 0.9173
477 GNM 0.9173
478 7NI 0.9173
479 SRT 0.9172
480 3F0 0.9171
481 8H8 0.9171
482 FCR 0.9170
483 8NY 0.9170
484 XAZ 0.9169
485 5JQ 0.9169
486 SKA 0.9166
487 DHS 0.9166
488 HCI 0.9164
489 GAL 0.9164
490 3AE 0.9164
491 LPK 0.9163
492 MEW 0.9162
493 7WR 0.9162
494 RUY 0.9161
495 6AP 0.9161
496 4MU 0.9160
497 PH3 0.9160
498 8U3 0.9159
499 54G 0.9159
500 MLT 0.9159
501 PFL 0.9158
502 N3W 0.9158
503 8S0 0.9157
504 IV2 0.9157
505 TSU 0.9157
506 KTJ 0.9156
507 7VS 0.9155
508 CKA 0.9155
509 3BZ 0.9154
510 S7J 0.9153
511 2A9 0.9153
512 2K8 0.9153
513 HX4 0.9152
514 EUG 0.9151
515 15L 0.9150
516 75K 0.9150
517 3OC 0.9150
518 069 0.9150
519 GCU 0.9147
520 AZA 0.9146
521 JF1 0.9145
522 AEG 0.9145
523 5B1 0.9145
524 NIZ 0.9145
525 GWM 0.9145
526 9DG 0.9144
527 R9Y 0.9143
528 4J8 0.9143
529 SAL 0.9141
530 XYL 0.9140
531 RB5 0.9140
532 V1T 0.9140
533 LYL 0.9140
534 6CS 0.9140
535 MVN 0.9137
536 HBA 0.9137
537 7O4 0.9137
538 4XV 0.9136
539 MUA 0.9135
540 LR5 0.9134
541 B85 0.9134
542 FE DB1 0.9134
543 1Z6 0.9133
544 GUN 0.9133
545 L22 0.9132
546 67N 0.9132
547 M6Z 0.9132
548 6QF 0.9131
549 4V2 0.9131
550 268 0.9130
551 NFM 0.9130
552 GTR 0.9130
553 YH7 0.9129
554 PRZ 0.9129
555 QMP 0.9129
556 PH2 0.9128
557 NMJ 0.9128
558 BHO 0.9126
559 6DP 0.9124
560 MRW 0.9123
561 39O 0.9123
562 3Z8 0.9123
563 QWN 0.9122
564 BE2 0.9122
565 DS0 0.9121
566 AZG 0.9121
567 A2F 0.9121
568 JF2 0.9120
569 JP2 0.9120
570 7ZE 0.9120
571 4SV 0.9120
572 FBF 0.9119
573 UFV 0.9117
574 4VP 0.9116
575 6GU 0.9115
576 HHH 0.9114
577 7MW 0.9113
578 92G 0.9113
579 FDB 0.9113
580 XQG 0.9113
581 3VX 0.9112
582 S7A 0.9111
583 BNF 0.9111
584 XIZ 0.9111
585 PZM 0.9110
586 B55 0.9110
587 M1A 0.9110
588 JBK 0.9110
589 URO 0.9109
590 4XR 0.9109
591 RXA 0.9108
592 DGL 0.9107
593 B57 0.9107
594 2BX 0.9106
595 3R4 0.9103
596 M1E 0.9102
597 Q88 0.9102
598 K4V 0.9101
599 535 0.9100
600 141 0.9100
601 M0W 0.9100
602 PXL 0.9098
603 SVD 0.9098
604 ARP 0.9097
605 AL0 0.9097
606 2ZQ 0.9096
607 V55 0.9096
608 G3F 0.9095
609 F12 0.9095
610 DGJ 0.9094
611 HMH 0.9094
612 P7Y 0.9093
613 F9P 0.9092
614 DNC 0.9092
615 I1E 0.9091
616 3QM 0.9090
617 505 0.9090
618 FA1 0.9090
619 WCE 0.9090
620 0CU 0.9088
621 7N0 0.9088
622 M0Q 0.9087
623 DGN 0.9086
624 4XF 0.9086
625 AZM 0.9086
626 X05 0.9086
627 A7N 0.9085
628 G4D 0.9085
629 6FB 0.9084
630 QXW 0.9083
631 IF7 0.9082
632 261 0.9082
633 RMN 0.9082
634 E7S 0.9081
635 7W4 0.9081
636 GCB 0.9080
637 5MK 0.9080
638 NYL 0.9079
639 8NB 0.9078
640 GZ2 0.9078
641 3R6 0.9078
642 NSP 0.9078
643 OMD 0.9076
644 LGC 0.9075
645 AMS 0.9075
646 XXG 0.9075
647 ES0 0.9075
648 HMU 0.9075
649 AHR 0.9074
650 9AP 0.9072
651 ES7 0.9072
652 FBM 0.9071
653 DX4 0.9071
654 IGA 0.9071
655 DZA 0.9070
656 1XM 0.9070
657 AJV 0.9070
658 KKN 0.9070
659 PZI 0.9070
660 NLA 0.9069
661 WOO 0.9069
662 DBJ 0.9069
663 9UL 0.9068
664 HDL 0.9068
665 R8V 0.9068
666 OAA 0.9068
667 7MU 0.9067
668 KMY 0.9066
669 M1Z 0.9066
670 BIK 0.9065
671 FAN 0.9065
672 GCS 0.9065
673 TH7 0.9064
674 NQ 0.9064
675 56D 0.9063
676 SW7 0.9063
677 PHE 0.9061
678 ALE 0.9060
679 BRT 0.9060
680 HLZ 0.9058
681 2EC 0.9057
682 3IT 0.9056
683 4JC 0.9055
684 ADA 0.9055
685 N2M 0.9054
686 RNT 0.9054
687 LDR 0.9054
688 BOA 0.9054
689 URS 0.9053
690 PRA 0.9052
691 RNS 0.9051
692 DRL 0.9051
693 ISN 0.9050
694 MQB 0.9049
695 258 0.9048
696 4XS 0.9047
697 DIE 0.9046
698 ES6 0.9046
699 QIC 0.9045
700 LMR 0.9044
701 MWP 0.9041
702 51R 0.9041
703 X48 0.9041
704 3FH 0.9040
705 O2A 0.9037
706 TOF 0.9037
707 6M9 0.9036
708 5TY 0.9035
709 ZZZ 0.9035
710 W81 0.9035
711 68A 0.9035
712 DYA 0.9035
713 GF4 0.9035
714 F4K 0.9034
715 FF2 0.9032
716 GYE 0.9032
717 GGL 0.9031
718 VK3 0.9030
719 ZZT 0.9029
720 SYA 0.9029
721 JKE 0.9029
722 1WC 0.9028
723 TMG 0.9028
724 GJZ 0.9027
725 SMN 0.9027
726 EVA 0.9027
727 GCO 0.9026
728 HPS 0.9025
729 S2P 0.9025
730 4P0 0.9025
731 HSO 0.9023
732 0FN 0.9023
733 H7Y 0.9022
734 KBB 0.9022
735 2D0 0.9021
736 3QV 0.9021
737 ALL 0.9020
738 CLZ 0.9020
739 BPU 0.9019
740 FLC 0.9019
741 7MK 0.9018
742 CFP 0.9018
743 CXF 0.9017
744 0GZ 0.9017
745 8W9 0.9016
746 ANC 0.9015
747 344 0.9015
748 290 0.9015
749 HA7 0.9014
750 AAS 0.9012
751 GLU 0.9012
752 HH5 0.9012
753 2CK 0.9011
754 3U4 0.9010
755 3AL 0.9009
756 2AK 0.9009
757 4M4 0.9008
758 1P3 0.9006
759 5JL 0.9006
760 ABF 0.9005
761 49O 0.9004
762 9SE 0.9003
763 SX1 0.9003
764 F0J 0.9002
765 DPT 0.9002
766 JND 0.9002
767 OQC 0.9002
768 TAG 0.9000
769 BEZ 0.9000
770 HX3 0.8998
771 CWM 0.8997
772 BCP 0.8997
773 M1H 0.8997
774 M78 0.8995
775 9RW 0.8995
776 XM0 0.8994
777 HHS 0.8993
778 3J8 0.8993
779 23J 0.8993
780 K5W 0.8993
781 DDU 0.8992
782 PYQ 0.8992
783 FBW 0.8992
784 HLD 0.8991
785 7MX 0.8991
786 EYK 0.8991
787 AY4 0.8990
788 DBX 0.8990
789 MO8 0.8989
790 ORN 0.8989
791 6R8 0.8989
792 GLA 0.8989
793 CIT 0.8988
794 CFA 0.8987
795 BP7 0.8983
796 NDG 0.8982
797 SOE 0.8980
798 MD6 0.8979
799 HNT 0.8979
800 4AV 0.8979
801 APZ 0.8979
802 MNM 0.8978
803 NPY 0.8978
804 82I 0.8977
805 QUZ 0.8977
806 G5V 0.8977
807 2LP 0.8976
808 ORO 0.8976
809 795 0.8975
810 PEA 0.8975
811 TYR 0.8974
812 HHR 0.8973
813 37T 0.8973
814 PRF 0.8973
815 S24 0.8972
816 9KT 0.8972
817 GLN 0.8972
818 QMS 0.8971
819 RBL 0.8970
820 4JM 0.8970
821 FIX 0.8969
822 KT7 0.8969
823 1LQ 0.8969
824 M3Q 0.8968
825 NCA 0.8968
826 2FT 0.8967
827 SJ5 0.8967
828 BZE 0.8967
829 JRB 0.8966
830 OHP 0.8965
831 152 0.8964
832 KMH 0.8964
833 M6W 0.8963
834 PBC 0.8963
835 SEP 0.8962
836 2FG 0.8962
837 DX3 0.8962
838 JF6 0.8961
839 GAF 0.8961
840 R9S 0.8961
841 1KP 0.8960
842 1SQ 0.8959
843 2QC 0.8958
844 NF3 0.8958
845 ROI 0.8958
846 H8N 0.8958
847 9BF 0.8956
848 F69 0.8956
849 KBZ 0.8955
850 HBO 0.8954
851 R1P 0.8954
852 5NS 0.8953
853 5NE 0.8953
854 ZME 0.8953
855 0W8 0.8953
856 H4E 0.8952
857 KJY 0.8952
858 1DW 0.8951
859 CXH 0.8950
860 4CM 0.8949
861 D3G 0.8949
862 4VY 0.8949
863 6M4 0.8949
864 AM4 0.8948
865 41K 0.8948
866 HFA 0.8948
867 OK7 0.8946
868 4LV 0.8945
869 4NZ 0.8945
870 DAL DAL 0.8945
871 GLO 0.8944
872 CXP 0.8943
873 XXP 0.8943
874 COI 0.8942
875 Y3L 0.8942
876 LZ2 0.8941
877 OA3 0.8941
878 X8D 0.8941
879 0XT 0.8941
880 JFJ 0.8940
881 AX3 0.8939
882 3HG 0.8939
883 P80 0.8939
884 CSN 0.8938
885 XDE 0.8937
886 8IG 0.8936
887 3MG 0.8935
888 24B 0.8935
889 GIV 0.8935
890 GIF 0.8934
891 APG 0.8934
892 LI6 0.8933
893 86L 0.8931
894 GV9 0.8931
895 XCG 0.8930
896 MPK 0.8929
897 JTH 0.8929
898 24W 0.8928
899 HG3 0.8927
900 NIO 0.8926
901 GXY 0.8925
902 3W8 0.8925
903 CTS 0.8924
904 23A 0.8924
905 54X 0.8922
906 N4E 0.8921
907 UNC 0.8921
908 2FX 0.8921
909 7WG 0.8920
910 FZM 0.8919
911 NTN 0.8919
912 091 0.8918
913 6BL 0.8917
914 N5J 0.8917
915 RSO 0.8916
916 6PC 0.8916
917 LEL 0.8915
918 XCZ 0.8915
919 JBH 0.8914
920 QY9 0.8911
921 209 0.8910
922 X11 0.8907
923 NFA 0.8907
924 KW8 0.8906
925 9MG 0.8906
926 EMZ 0.8905
927 SG2 0.8904
928 SWA 0.8904
929 I2E 0.8904
930 BEN 0.8904
931 JPZ 0.8903
932 DEE 0.8902
933 B60 0.8902
934 ES1 0.8900
935 BAM 0.8900
936 QWW 0.8900
937 H62 0.8899
938 UFO 0.8899
939 0RW 0.8899
940 5SG 0.8899
941 4YS 0.8899
942 1NP 0.8898
943 JAE 0.8897
944 FRU 0.8897
945 QX2 0.8896
946 F05 0.8896
947 GO8 0.8893
948 X6X 0.8893
949 FOT 0.8892
950 3PG 0.8892
951 C53 0.8891
952 FH2 0.8891
953 PPT 0.8890
954 ZEC 0.8889
955 CK2 0.8889
956 OXC 0.8888
957 ICT 0.8887
958 VGL 0.8887
959 1XA 0.8886
960 9EW 0.8886
961 5IQ 0.8885
962 SOR 0.8883
963 FQI 0.8883
964 SR1 0.8881
965 GXL 0.8880
966 7WV 0.8880
967 3YP 0.8878
968 P3K 0.8877
969 ST3 0.8876
970 DOR 0.8876
971 Z13 0.8875
972 1GN 0.8875
973 2H5 0.8874
974 FBV 0.8874
975 ASP 0.8873
976 LL1 0.8873
977 NLE 0.8872
978 N0Z 0.8872
979 ENO 0.8871
980 AMQ 0.8871
981 DA4 0.8871
982 XRG 0.8870
983 FDK 0.8870
984 SHG 0.8870
985 3SL 0.8870
986 7I2 0.8869
987 MAQ 0.8869
988 5Q0 0.8869
989 34D 0.8868
990 Q71 0.8867
991 EWG 0.8866
992 PZA 0.8866
993 149 0.8865
994 PQ0 0.8864
995 1LM 0.8864
996 KIB 0.8858
997 E4P 0.8857
998 B40 0.8856
999 SD4 0.8856
1000 1LN 0.8856
1001 42J 0.8855
1002 VOH 0.8854
1003 AW5 0.8852
1004 7B4 0.8852
1005 MZM 0.8850
1006 HKD 0.8848
1007 FTV 0.8846
1008 P81 0.8844
1009 IJZ 0.8844
1010 NBZ 0.8844
1011 HQY 0.8842
1012 3SK 0.8840
1013 AC0 0.8840
1014 SVN 0.8839
1015 14J 0.8837
1016 G12 0.8835
1017 3VS 0.8835
1018 DVQ 0.8834
1019 3HP 0.8833
1020 VNJ 0.8833
1021 MNP 0.8833
1022 2GS 0.8831
1023 36M 0.8831
1024 OTD 0.8831
1025 6HO 0.8830
1026 JXN 0.8830
1027 QIV 0.8829
1028 MBG 0.8829
1029 EGR 0.8827
1030 MAH 0.8827
1031 657 0.8825
1032 D07 0.8825
1033 HQ9 0.8825
1034 1WD 0.8822
1035 DHC 0.8820
1036 MHK 0.8820
1037 MAN 0.8819
1038 HJP 0.8819
1039 OKG 0.8817
1040 NPA 0.8817
1041 MET 0.8817
1042 2UZ 0.8816
1043 DK1 0.8816
1044 AES 0.8816
1045 D1X 0.8815
1046 LVD 0.8814
1047 B56 0.8813
1048 AGK 0.8813
1049 DPN 0.8813
1050 8MO 0.8812
1051 O72 0.8811
1052 K3Q 0.8807
1053 1SA 0.8805
1054 YTX 0.8805
1055 4HP 0.8804
1056 NGA 0.8803
1057 H33 0.8802
1058 NGO 0.8799
1059 BE7 0.8799
1060 5F5 0.8798
1061 UNU 0.8797
1062 0NX 0.8796
1063 JYB 0.8796
1064 9PY 0.8796
1065 YCP 0.8796
1066 ZBT 0.8795
1067 PRY 0.8795
1068 4NS 0.8794
1069 GRE 0.8794
1070 SS1 0.8794
1071 3C4 0.8793
1072 PKU 0.8792
1073 QSC 0.8791
1074 4NP 0.8790
1075 449 0.8790
1076 UEG 0.8790
1077 ADZ 0.8790
1078 CFF 0.8790
1079 6F0 0.8788
1080 C2U 0.8787
1081 JBZ 0.8786
1082 PMF 0.8784
1083 RKV 0.8782
1084 FBA 0.8781
1085 ZZ8 0.8781
1086 RIB 0.8781
1087 B53 0.8780
1088 JZ4 0.8779
1089 2GQ 0.8772
1090 GDL 0.8771
1091 F1A 0.8771
1092 FA3 0.8768
1093 A5H 0.8767
1094 EV0 0.8766
1095 6M1 0.8766
1096 4ZC 0.8765
1097 AMR 0.8763
1098 LAO 0.8763
1099 0R0 0.8763
1100 DQA 0.8762
1101 DMJ 0.8762
1102 K82 0.8761
1103 HSX 0.8760
1104 8GK 0.8760
1105 ALA ALA 0.8759
1106 DIU 0.8758
1107 TEP 0.8757
1108 C2B 0.8756
1109 FQX 0.8755
1110 PEP 0.8755
1111 1DV 0.8753
1112 E3X 0.8752
1113 7B3 0.8751
1114 RHU 0.8751
1115 GVY 0.8750
1116 X09 0.8750
1117 2JK 0.8750
1118 TZM 0.8749
1119 8XQ 0.8748
1120 FLV 0.8748
1121 67X 0.8746
1122 TXW 0.8746
1123 549 0.8745
1124 DHQ 0.8745
1125 HH8 0.8744
1126 39U 0.8743
1127 MZB 0.8743
1128 PUE 0.8742
1129 4XH 0.8741
1130 PCA 0.8740
1131 QMR 0.8738
1132 TLA 0.8737
1133 20J 0.8737
1134 SXS 0.8737
1135 G14 0.8737
1136 F2W 0.8735
1137 5WX 0.8735
1138 4MB 0.8734
1139 1PT 0.8733
1140 T9G 0.8732
1141 TRP 0.8732
1142 32X 0.8732
1143 XBT 0.8731
1144 K7M 0.8731
1145 5OO 0.8731
1146 RBJ 0.8731
1147 3XX 0.8730
1148 TIY 0.8730
1149 VM1 0.8729
1150 A13 0.8729
1151 GZ3 0.8728
1152 HRM 0.8727
1153 GGB 0.8727
1154 DFB 0.8727
1155 HNQ 0.8727
1156 4JL 0.8724
1157 FB1 0.8723
1158 LT8 0.8722
1159 HJ7 0.8720
1160 SME 0.8718
1161 IQ5 0.8717
1162 R67 0.8716
1163 JAH 0.8714
1164 NDM 0.8714
1165 JZ3 0.8714
1166 A9P 0.8712
1167 FBT 0.8712
1168 C5A 0.8711
1169 AAN 0.8710
1170 QQQ 0.8710
1171 TEO 0.8708
1172 JBQ 0.8708
1173 492 0.8707
1174 M3E 0.8707
1175 226 0.8707
1176 E0O 0.8706
1177 FBU 0.8706
1178 RA7 0.8704
1179 GBN 0.8704
1180 JXW 0.8704
1181 S76 0.8702
1182 MCT 0.8702
1183 LYS 0.8699
1184 I6G 0.8699
1185 3VQ 0.8696
1186 URP 0.8692
1187 5GV 0.8691
1188 5VJ 0.8690
1189 HPA 0.8690
1190 MXD 0.8689
1191 PHH 0.8687
1192 S60 0.8687
1193 4HB 0.8683
1194 ZZA 0.8683
1195 B5D 0.8683
1196 0OC 0.8682
1197 PX7 0.8681
1198 80G 0.8680
1199 BA5 0.8678
1200 PEL 0.8677
1201 680 0.8677
1202 HLR 0.8677
1203 PXM 0.8675
1204 0FR 0.8673
1205 TBS 0.8672
1206 3VW 0.8668
1207 ACA 0.8667
1208 K32 0.8667
1209 NCD 0.8664
1210 N7I 0.8664
1211 PMB 0.8663
1212 LIP 0.8662
1213 4HO 0.8661
1214 EV2 0.8660
1215 4CL 0.8658
1216 XYP 0.8658
1217 G6D 0.8658
1218 JCZ 0.8656
1219 MJ2 0.8656
1220 495 0.8656
1221 7A2 0.8653
1222 7FU 0.8651
1223 UN1 0.8650
1224 JR2 0.8649
1225 MZW 0.8648
1226 NHG 0.8647
1227 DCZ 0.8646
1228 ODK 0.8646
1229 TH0 0.8646
1230 KYN 0.8645
1231 P84 0.8645
1232 3WA 0.8645
1233 BGU 0.8644
1234 E1K 0.8644
1235 FB2 0.8644
1236 4JJ 0.8644
1237 NK 0.8642
1238 JU2 0.8637
1239 2ZV 0.8636
1240 MT0 0.8636
1241 27Y 0.8634
1242 PC 0.8631
1243 E3D 0.8631
1244 57O 0.8629
1245 PRL 0.8628
1246 STT 0.8624
1247 M44 0.8621
1248 DEN 0.8621
1249 K17 0.8620
1250 13P 0.8615
1251 IL5 0.8614
1252 78Y 0.8611
1253 B2Y 0.8609
1254 XI7 0.8609
1255 2CL 0.8607
1256 PFB 0.8606
1257 DUR 0.8603
1258 XBZ 0.8603
1259 2CQ 0.8603
1260 H4B 0.8600
1261 0VT 0.8600
1262 LKA 0.8600
1263 9NB 0.8599
1264 Q7A 0.8597
1265 BMA 0.8595
1266 URF 0.8594
1267 AMC 0.8593
1268 BSP 0.8593
1269 NTZ 0.8587
1270 KFH 0.8581
1271 JBE 0.8579
1272 IND 0.8576
1273 M2H 0.8575
1274 286 0.8575
1275 6OT 0.8575
1276 6L6 0.8571
1277 5JC 0.8570
1278 K25 0.8570
1279 WBU 0.8570
1280 IDM 0.8568
1281 HSM 0.8567
1282 BZI 0.8566
1283 IPD 0.8562
1284 PEZ 0.8559
1285 ITE 0.8558
1286 64C 0.8555
1287 7CT 0.8554
1288 LSA 0.8553
1289 ZZ3 0.8550
1290 ADE 0.8550
1291 MS0 0.8548
1292 12B 0.8534
1293 P4B 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BS0; Ligand: 6NT; 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: 4bs0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BS0; Ligand: 6NT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4bs0.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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