Receptor
PDB id Resolution Class Description Source Keywords
2ag6 1.9 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF P-BROMO-L-PHENYLALANINE-TRNA SYTHETASE WITH P-BROMO-L-PHENYLALANINE METHANOCALDOCOCCUS JANNASCHII STRUCTURAL PLASTICITY UNNATURAL AMINO ACID TRNA SYNTHETASEPHENYLALANINE LIGASE
Ref.: STRUCTURAL PLASTICITY OF AN AMINOACYL-TRNA SYNTHETA SITE PROC.NATL.ACAD.SCI.USA V. 103 6483 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4BF A:315;
 Valid;
 none;
 submit data
244.085 C9 H10 Br N O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N5U 1.6 Å EC: 6.1.1.1 STRUCTURE OF P-BORONOPHENYLALANYL TRNA SYNTHETASE IN COMPLEX BORONOPHENYLALANINE AND ADENOSINE MONOPHOSPHATE METHANOCALDOCOCCUS JANNASCHII (STRAIN 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440) AMINOACYLATION LIGASE NON-NATURAL AMINO ACID SYNTHETIC BI
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC COTRANSLATIONAL INCORPORATION OF P-BORONOPHENYLALANINE INTO BIOSYNT PROTEINS. BIOCHEMISTRY V. 57 2597 2018
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
2 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
3 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
4 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
5 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
6 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
7 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
8 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
10 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
11 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
12 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
13 5NSF - 96Z C13 H15 N O2 C1C=CC2=CC....
14 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
15 6WRN - NIY C9 H10 N2 O5 c1cc(c(cc1....
16 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
17 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
18 6WRK - NIY C9 H10 N2 O5 c1cc(c(cc1....
19 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
20 6WRQ - NIY C9 H10 N2 O5 c1cc(c(cc1....
21 6WRT - NIY C9 H10 N2 O5 c1cc(c(cc1....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2CYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
3 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
4 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
5 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
6 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
7 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
8 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
9 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
11 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
12 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
13 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
14 5NSF - 96Z C13 H15 N O2 C1C=CC2=CC....
15 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
16 6WRN - NIY C9 H10 N2 O5 c1cc(c(cc1....
17 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
18 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
19 6WRK - NIY C9 H10 N2 O5 c1cc(c(cc1....
20 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
21 6WRQ - NIY C9 H10 N2 O5 c1cc(c(cc1....
22 6WRT - NIY C9 H10 N2 O5 c1cc(c(cc1....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2CYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
3 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
4 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
5 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
6 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
7 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
8 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
9 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
11 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
12 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
13 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
14 5NSF - 96Z C13 H15 N O2 C1C=CC2=CC....
15 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
16 6WRN - NIY C9 H10 N2 O5 c1cc(c(cc1....
17 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
18 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
19 6WRK - NIY C9 H10 N2 O5 c1cc(c(cc1....
20 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
21 6WRQ - NIY C9 H10 N2 O5 c1cc(c(cc1....
22 6WRT - NIY C9 H10 N2 O5 c1cc(c(cc1....
23 2CYC - TYR C9 H11 N O3 c1cc(ccc1C....
24 1Q11 - TYE C9 H13 N O2 c1cc(ccc1C....
25 5THH - TYR C9 H11 N O3 c1cc(ccc1C....
26 3VGJ - TYR AMP n/a n/a
27 2J5B - TYE C9 H13 N O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4BF; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 4BF 1 1
2 DTY 0.615385 0.741935
3 TYR 0.615385 0.741935
4 PFF 0.6 0.928571
5 PHI 0.6 0.928571
6 0A1 0.571429 0.676471
7 7N8 0.571429 0.621622
8 4AF 0.571429 0.709677
9 4CF 0.55814 0.733333
10 PHE 0.55 0.814815
11 DPN 0.55 0.814815
12 TFQ 0.545455 0.774194
13 2L7 0.5 0.634146
14 PBF 0.489796 0.6875
15 DAH 0.456522 0.638889
16 IYR 0.428571 0.764706
17 YOF 0.428571 0.764706
18 TYC 0.409091 0.628571
19 33S 0.408163 0.928571
20 2LT 0.404255 0.742857
21 NAL 0.403846 0.766667
Similar Ligands (3D)
Ligand no: 1; Ligand: 4BF; Similar ligands found: 539
No: Ligand Similarity coefficient
1 ISA 0.9923
2 ENO 0.9897
3 EN1 0.9869
4 TYE 0.9658
5 HFA 0.9622
6 FTV 0.9602
7 EQW 0.9572
8 MMS 0.9565
9 PH3 0.9557
10 HWD 0.9539
11 AOT 0.9529
12 PPY 0.9521
13 SOJ 0.9517
14 E0O 0.9513
15 4LV 0.9510
16 HIC 0.9501
17 AHC 0.9495
18 R9J 0.9481
19 HC4 0.9469
20 4LW 0.9464
21 HPP 0.9458
22 NFA 0.9450
23 B3U 0.9442
24 HXY 0.9432
25 P81 0.9431
26 RQD 0.9428
27 M74 0.9426
28 C82 0.9412
29 S0W 0.9394
30 PCS 0.9390
31 B40 0.9376
32 TIH 0.9370
33 BNL 0.9367
34 56D 0.9351
35 0A9 0.9349
36 DHC 0.9343
37 CFA 0.9327
38 BRH 0.9325
39 HIS 0.9325
40 CPZ 0.9313
41 Y4L 0.9311
42 F90 0.9311
43 S2P 0.9308
44 PPT 0.9308
45 92G 0.9303
46 HNH 0.9302
47 9B3 0.9300
48 CXH 0.9293
49 HCI 0.9281
50 2UB 0.9280
51 6ZX 0.9273
52 IC9 0.9271
53 50C 0.9270
54 IPO 0.9261
55 HNK 0.9259
56 DYT 0.9257
57 3QO 0.9256
58 5OO 0.9250
59 LVD 0.9249
60 AEG 0.9248
61 2B4 0.9244
62 GT4 0.9243
63 CWD 0.9242
64 X48 0.9238
65 SHI 0.9236
66 4FP 0.9230
67 IWD 0.9230
68 BWD 0.9228
69 C1M 0.9228
70 9VQ 0.9226
71 PO6 0.9224
72 KDG 0.9222
73 CXP 0.9221
74 JAH 0.9221
75 HNL 0.9216
76 FWD 0.9216
77 FHC 0.9215
78 4HP 0.9208
79 HF2 0.9208
80 PBA 0.9203
81 F4K 0.9202
82 ERZ 0.9198
83 MSR 0.9198
84 SNU 0.9198
85 J4K 0.9192
86 YIE 0.9186
87 PMF 0.9185
88 K7M 0.9177
89 CH8 0.9173
90 M6H 0.9172
91 J0Z 0.9168
92 RA7 0.9167
93 E3X 0.9162
94 HJH 0.9160
95 HX8 0.9160
96 363 0.9160
97 TMG 0.9154
98 C53 0.9146
99 TCA 0.9145
100 KTJ 0.9144
101 TYL 0.9142
102 0NX 0.9136
103 F52 0.9134
104 1Z6 0.9124
105 SV4 0.9121
106 1BN 0.9119
107 2HC 0.9111
108 2QC 0.9109
109 GWM 0.9108
110 P80 0.9105
111 R2P 0.9103
112 S0F 0.9100
113 5LA 0.9100
114 36Y 0.9099
115 OHJ 0.9098
116 NFM 0.9095
117 Q04 0.9094
118 FMQ 0.9093
119 FZM 0.9090
120 N9J 0.9089
121 HL4 0.9089
122 LO1 0.9088
123 XCG 0.9086
124 MJ5 0.9084
125 ARG 0.9080
126 36M 0.9072
127 A4T 0.9066
128 PPN 0.9065
129 YPN 0.9062
130 XIZ 0.9062
131 A4N 0.9060
132 MPV 0.9058
133 6SD 0.9057
134 GB4 0.9055
135 4BY 0.9053
136 OOG 0.9053
137 CH9 0.9051
138 UN1 0.9050
139 F06 0.9049
140 FPL 0.9048
141 ALE 0.9048
142 QH3 0.9047
143 AWE 0.9046
144 AMQ 0.9045
145 MES 0.9044
146 AHN 0.9043
147 N2Y 0.9043
148 3VW 0.9034
149 80G 0.9033
150 CS2 0.9032
151 FK8 0.9032
152 YF3 0.9025
153 DTR 0.9023
154 BPW 0.9023
155 1L5 0.9022
156 SWX 0.9022
157 GB5 0.9018
158 HX4 0.9017
159 B41 0.9016
160 PJW 0.9015
161 Q9Z 0.9013
162 5O6 0.9012
163 QUS 0.9011
164 RLG 0.9009
165 7UZ 0.9008
166 A9K 0.9006
167 BPY 0.9004
168 YI6 0.9002
169 TRP 0.9002
170 TCL 0.8999
171 MP5 0.8995
172 SOR 0.8993
173 269 0.8989
174 HSO 0.8988
175 HHH 0.8988
176 A5E 0.8987
177 833 0.8985
178 TB8 0.8984
179 3H2 0.8981
180 1PS 0.8981
181 54E 0.8979
182 NCT 0.8979
183 61M 0.8978
184 88L 0.8978
185 O45 0.8978
186 2PV 0.8978
187 C0H 0.8977
188 4MP 0.8977
189 3ZB 0.8976
190 G14 0.8974
191 4ZD 0.8972
192 PSJ 0.8966
193 2PK 0.8965
194 B85 0.8962
195 GNW 0.8958
196 A7Q 0.8958
197 3C4 0.8954
198 K80 0.8954
199 QIV 0.8954
200 7R4 0.8953
201 6J5 0.8953
202 7ZL 0.8952
203 Q06 0.8951
204 XRX 0.8951
205 6KT 0.8945
206 DDU 0.8945
207 DIR 0.8944
208 L13 0.8944
209 4Z9 0.8942
210 LTN 0.8940
211 I2E 0.8940
212 J9N 0.8939
213 4FE 0.8939
214 DXG 0.8936
215 0OY 0.8936
216 DHI 0.8936
217 3YP 0.8936
218 6P3 0.8935
219 GGB 0.8935
220 Y3L 0.8935
221 6FZ 0.8935
222 BNF 0.8933
223 8U3 0.8932
224 JA5 0.8931
225 QME 0.8931
226 F4E 0.8930
227 TZM 0.8929
228 KYN 0.8928
229 4PN 0.8926
230 YZM 0.8922
231 XDK 0.8920
232 UA5 0.8920
233 GZ2 0.8919
234 S0D 0.8919
235 ZEC 0.8917
236 LSQ 0.8917
237 BY5 0.8916
238 AMR 0.8915
239 5TT 0.8914
240 8D6 0.8913
241 SNV 0.8912
242 P7Y 0.8912
243 CK2 0.8912
244 9UL 0.8911
245 PF1 0.8910
246 ZZA 0.8909
247 OQC 0.8907
248 D1Y 0.8905
249 BP7 0.8905
250 54F 0.8903
251 1A5 0.8902
252 THU 0.8901
253 J6W 0.8900
254 1A7 0.8899
255 5S9 0.8899
256 TZF 0.8899
257 F9P 0.8897
258 J27 0.8894
259 36E 0.8893
260 W29 0.8891
261 P58 0.8890
262 LLH 0.8889
263 5VL 0.8888
264 CTE 0.8887
265 3CR 0.8886
266 HPS 0.8885
267 RVE 0.8882
268 JZA 0.8880
269 GVG 0.8880
270 PBN 0.8880
271 GLR 0.8879
272 7O4 0.8877
273 SBK 0.8877
274 JBZ 0.8876
275 EVF 0.8871
276 OTR 0.8870
277 E4P 0.8870
278 PIM 0.8867
279 JCZ 0.8867
280 UNJ 0.8866
281 DEW 0.8866
282 GVY 0.8864
283 S0E 0.8864
284 173 0.8863
285 DTE 0.8862
286 EUE 0.8861
287 BQ2 0.8860
288 2BX 0.8858
289 SYC 0.8858
290 BP3 0.8857
291 GLN 0.8857
292 MTL 0.8856
293 46P 0.8855
294 1KN 0.8855
295 HHI 0.8854
296 16Z 0.8854
297 VC3 0.8851
298 M5H 0.8850
299 FER 0.8849
300 S3C 0.8848
301 11X 0.8848
302 4NP 0.8844
303 264 0.8844
304 4Z1 0.8843
305 N4B 0.8843
306 AKG 0.8841
307 A7H 0.8841
308 FUD 0.8840
309 JPQ 0.8840
310 1FD 0.8840
311 URO 0.8838
312 PLP 0.8836
313 Z70 0.8833
314 YIH 0.8830
315 MXD 0.8829
316 I3E 0.8829
317 JF6 0.8827
318 DXP 0.8825
319 B1J 0.8822
320 ENW 0.8822
321 A7K 0.8818
322 LL2 0.8816
323 RP3 0.8815
324 8OB 0.8813
325 MPK 0.8812
326 GO2 0.8811
327 PLR 0.8810
328 9FH 0.8809
329 3IL 0.8806
330 URS 0.8805
331 XI7 0.8805
332 HQJ 0.8804
333 TOH 0.8802
334 FCW 0.8802
335 IAR 0.8802
336 3W1 0.8801
337 9FG 0.8801
338 PTU 0.8799
339 EYV 0.8799
340 7BC 0.8798
341 M5E 0.8798
342 3QM 0.8797
343 JRB 0.8796
344 LZ5 0.8795
345 263 0.8793
346 9W5 0.8792
347 2FX 0.8792
348 CLU 0.8790
349 8NB 0.8789
350 ICB 0.8788
351 FF2 0.8786
352 4NS 0.8785
353 LNR 0.8785
354 L5V 0.8784
355 2JX 0.8782
356 E9P 0.8782
357 11C 0.8781
358 TAG 0.8779
359 S7A 0.8779
360 15N 0.8775
361 1EB 0.8773
362 5O5 0.8773
363 SSC 0.8772
364 2P3 0.8770
365 NYL 0.8769
366 8OZ 0.8769
367 D3G 0.8768
368 7VP 0.8767
369 K82 0.8765
370 SYM 0.8762
371 LDP 0.8759
372 TT4 0.8758
373 22F 0.8758
374 R20 0.8758
375 PRA 0.8757
376 492 0.8757
377 GLU 0.8757
378 SQ4 0.8756
379 5SP 0.8755
380 3NF 0.8754
381 4OG 0.8754
382 DAR 0.8754
383 QY9 0.8752
384 8OE 0.8751
385 6TZ 0.8751
386 4MB 0.8751
387 ABF 0.8748
388 AEF 0.8747
389 6C5 0.8747
390 AU8 0.8746
391 L99 0.8746
392 CBE 0.8746
393 PNP 0.8746
394 API 0.8746
395 6HO 0.8745
396 EYJ 0.8744
397 LGT 0.8741
398 IAC 0.8740
399 GF4 0.8734
400 DC5 0.8734
401 RNO 0.8734
402 HGA 0.8733
403 M2E 0.8730
404 BVS 0.8730
405 DCN 0.8730
406 T2D 0.8729
407 MF3 0.8729
408 HDH 0.8728
409 4FA 0.8726
410 TH4 0.8724
411 268 0.8723
412 4XF 0.8723
413 657 0.8722
414 MLZ 0.8721
415 XIF XYP 0.8718
416 M1T 0.8717
417 BZE 0.8716
418 ZIQ 0.8716
419 IOP 0.8715
420 PUE 0.8713
421 NAG 0.8713
422 5RP 0.8711
423 LT1 0.8710
424 97T 0.8709
425 J9Q 0.8707
426 EXD 0.8707
427 14W 0.8705
428 RKN 0.8704
429 AVI 0.8703
430 3IP 0.8703
431 T03 0.8700
432 ODO 0.8700
433 K4V 0.8699
434 1WC 0.8698
435 0OO 0.8694
436 1X4 0.8693
437 KLS 0.8693
438 1VK 0.8692
439 51Y 0.8691
440 4BL 0.8690
441 86L 0.8689
442 YRL 0.8689
443 9PL 0.8688
444 4I8 0.8687
445 A29 0.8687
446 2C0 0.8686
447 SNO 0.8685
448 0UL 0.8685
449 7MW 0.8685
450 27K 0.8684
451 PIY 0.8684
452 42J 0.8684
453 GLY GLY GLY 0.8684
454 I4B 0.8683
455 M4T 0.8683
456 CK1 0.8679
457 28A 0.8675
458 GCO 0.8671
459 DZA 0.8670
460 EAT 0.8670
461 DJN 0.8669
462 H75 0.8669
463 M3H 0.8669
464 3R4 0.8668
465 2FM 0.8667
466 MVH 0.8658
467 C6Z 0.8653
468 HSX 0.8651
469 SLY 0.8650
470 OA1 0.8650
471 GLO 0.8649
472 B2Y 0.8649
473 GZQ 0.8644
474 5DS 0.8643
475 7EH 0.8642
476 2O8 0.8641
477 JB8 0.8641
478 54Z 0.8640
479 9JT 0.8640
480 42R 0.8638
481 52C 0.8638
482 IOS 0.8637
483 R52 0.8636
484 BL0 0.8636
485 505 0.8636
486 5TO 0.8635
487 5VU 0.8635
488 LYS 0.8633
489 JDN 0.8630
490 GJK 0.8630
491 N2Z 0.8629
492 SOL 0.8628
493 CC5 0.8627
494 H4B 0.8626
495 650 0.8626
496 72E 0.8625
497 EOU 0.8625
498 94W 0.8623
499 TSR 0.8623
500 9H2 0.8619
501 FB4 0.8616
502 7QS 0.8616
503 YIP 0.8610
504 CIY 0.8609
505 PQT 0.8608
506 EUH 0.8607
507 0OL 0.8600
508 6C9 0.8598
509 HLP 0.8597
510 0QW 0.8596
511 KMY 0.8593
512 S2G 0.8591
513 SQV 0.8590
514 68B 0.8590
515 ADN 0.8588
516 49F 0.8588
517 5AD 0.8584
518 N8Z 0.8579
519 ZEB 0.8578
520 G8V 0.8578
521 OJD 0.8573
522 A7N 0.8573
523 J1K 0.8573
524 NIY 0.8572
525 PMP 0.8571
526 BVA 0.8571
527 EV2 0.8566
528 SAF 0.8563
529 R9S 0.8561
530 TU0 0.8551
531 AMH 0.8549
532 4TB 0.8549
533 E7S 0.8538
534 STT 0.8535
535 HO6 0.8531
536 YTX 0.8530
537 AHL 0.8529
538 YX1 0.8525
539 68A 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N5U; Ligand: AMP; 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: 5n5u.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N5U; Ligand: AMP; 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: 5n5u.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5N5U; Ligand: 7N8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5n5u.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5N5U; Ligand: 7N8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5n5u.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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