Receptor
PDB id Resolution Class Description Source Keywords
4E5D 2.2 Å EC: 1.13.12.7 2.2A RESOLUTION STRUCTURE OF A FIREFLY LUCIFERASE-BENZOTHIAZ INHIBITOR COMPLEX PHOTINUS PYRALIS OXIDOREDUCTASE MONOOXYGENASE PHOTOPROTEIN LUMINESCENCE PPUBCHEM LUCIFERASE QUANTITATIVE HIGH-THROUGHPUT SCREENINGFIREFLY LUCIFERASE REPORTER-GENE ASSAYS ADENYLATE FORMINGOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: FIREFLY LUCIFERASE IN CHEMICAL BIOLOGY: A COMPENDIU INHIBITORS, MECHANISTIC EVALUATION OF CHEMOTYPES, A SUGGESTED USE AS A REPORTER. CHEM.BIOL. V. 19 1060 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0NJ A:601;
Valid;
none;
submit data
259.299 C14 H10 F N O S COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IES 2 Å EC: 1.13.12.7 FIREFLY LUCIFERASE INHIBITOR COMPLEX PHOTINUS PYRALIS OXIDOREDUCTASE MONOOXYGENASE PHOTOPROTEIN LUMINESCENCE ABINDING MAGNESIUM METAL-BINDING NUCLEOTIDE-BINDING PERO
Ref.: MOLECULAR BASIS FOR THE HIGH-AFFINITY BINDING AND STABILIZATION OF FIREFLY LUCIFERASE BY PTC124. PROC.NATL.ACAD.SCI.USA V. 107 4878 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4G37 - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
2 3RIX - 923 C27 H28 O7 CC(C)([C@H....
3 5KYT - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 4E5D - 0NJ C14 H10 F N O S COc1ccc2c(....
5 3IES Kd ~ 120 pM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G37 - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
2 3RIX - 923 C27 H28 O7 CC(C)([C@H....
3 5KYT - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 4E5D - 0NJ C14 H10 F N O S COc1ccc2c(....
5 3IES Kd ~ 120 pM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
6 6K4C - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
7 6K4D - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
8 2D1R - OLU C10 H6 N2 O2 S2 c1cc2c(cc1....
9 2D1Q - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2D1T - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
11 2D1S - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G37 - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
2 3RIX - 923 C27 H28 O7 CC(C)([C@H....
3 5KYT - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 4E5D - 0NJ C14 H10 F N O S COc1ccc2c(....
5 2D1R - OLU C10 H6 N2 O2 S2 c1cc2c(cc1....
6 2D1Q - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0NJ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 0NJ 1 1
2 94W 0.433333 0.6
3 JBZ 0.421875 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: 0NJ; Similar ligands found: 508
No: Ligand Similarity coefficient
1 CR4 0.9711
2 BMZ 0.9711
3 ZTW 0.9640
4 120 0.9603
5 124 0.9599
6 122 0.9598
7 OLU 0.9588
8 801 0.9586
9 205 0.9578
10 22M 0.9574
11 WG8 0.9537
12 MI2 0.9532
13 397 0.9496
14 121 0.9479
15 27F 0.9460
16 802 0.9456
17 08C 0.9448
18 5OR 0.9431
19 7EH 0.9419
20 135 0.9410
21 WA1 0.9403
22 97K 0.9400
23 7G2 0.9396
24 5TT 0.9392
25 MBT 0.9389
26 1DR 0.9387
27 A63 0.9383
28 U13 0.9379
29 1UZ 0.9379
30 F36 0.9367
31 907 0.9364
32 EES 0.9353
33 1V8 0.9350
34 68C 0.9345
35 1V0 0.9343
36 1UT 0.9340
37 MR4 0.9338
38 GEN 0.9322
39 J2N 0.9321
40 1UR 0.9314
41 0UL 0.9314
42 5VU 0.9313
43 20D 0.9309
44 S0D 0.9308
45 LUM 0.9304
46 DFL 0.9300
47 BSU 0.9299
48 5ER 0.9296
49 4CN 0.9289
50 F18 0.9287
51 4FC 0.9282
52 334 0.9281
53 G2V 0.9278
54 A73 0.9271
55 7EL 0.9270
56 7KE 0.9266
57 1V1 0.9265
58 EQU 0.9258
59 NKI 0.9244
60 AP6 0.9240
61 ESJ 0.9232
62 PRL 0.9230
63 6P3 0.9228
64 SJR 0.9227
65 RSV 0.9219
66 23M 0.9217
67 A8D 0.9214
68 RGK 0.9214
69 A64 0.9213
70 AO 0.9207
71 25F 0.9206
72 TPM 0.9197
73 91F 0.9196
74 6H2 0.9196
75 SZ5 0.9195
76 JCZ 0.9190
77 2P3 0.9188
78 P4T 0.9184
79 XAV 0.9182
80 83D 0.9179
81 3F4 0.9179
82 5S9 0.9177
83 HMO 0.9173
84 LR8 0.9173
85 AZB 0.9170
86 245 0.9166
87 F08 0.9165
88 789 0.9165
89 29F 0.9163
90 NPS 0.9163
91 L2K 0.9157
92 H4B 0.9154
93 TFX 0.9153
94 3MI 0.9151
95 ZSP 0.9151
96 C0V 0.9148
97 AJG 0.9147
98 LU2 0.9147
99 OA4 0.9147
100 IDZ 0.9144
101 KLS 0.9144
102 4UM 0.9142
103 K7H 0.9141
104 MRE 0.9140
105 MR5 0.9138
106 7FZ 0.9136
107 FHV 0.9132
108 Z3R 0.9129
109 LI7 0.9126
110 6BK 0.9122
111 O53 0.9120
112 QME 0.9119
113 5WW 0.9119
114 U14 0.9118
115 A9B 0.9117
116 EI1 0.9117
117 0X2 0.9116
118 XYP XYP 0.9111
119 AV7 0.9109
120 4ZF 0.9107
121 J3B 0.9106
122 JCQ 0.9104
123 338 0.9104
124 FCW 0.9099
125 J3Z 0.9098
126 II4 0.9098
127 ZRK 0.9097
128 2PV 0.9097
129 PQS 0.9096
130 WCU 0.9095
131 272 0.9094
132 D26 0.9092
133 EST 0.9092
134 VGV 0.9091
135 HRD 0.9090
136 M3W 0.9082
137 WLH 0.9081
138 SDN 0.9080
139 N5B 0.9079
140 LC1 0.9077
141 X2M 0.9077
142 GN5 0.9076
143 CBE 0.9076
144 06R 0.9075
145 90M 0.9074
146 FYR 0.9072
147 2ZI 0.9072
148 PQM 0.9071
149 9JT 0.9071
150 BX4 0.9070
151 M4N 0.9070
152 STL 0.9065
153 2PK 0.9064
154 0SY 0.9060
155 NAR 0.9054
156 2QU 0.9052
157 2WU 0.9051
158 ZAR 0.9051
159 PIQ 0.9050
160 18E 0.9048
161 0OK 0.9047
162 123 0.9043
163 1R5 0.9043
164 UAY 0.9041
165 39R 0.9039
166 DX2 0.9034
167 KWV 0.9032
168 1HP 0.9029
169 7G0 0.9028
170 5WK 0.9024
171 YE6 0.9024
172 A6W 0.9024
173 JMM 0.9023
174 3K1 0.9023
175 4YE 0.9021
176 0DF 0.9020
177 8M5 0.9020
178 NDD 0.9019
179 5TU 0.9018
180 IEE 0.9018
181 6T5 0.9018
182 9CE 0.9016
183 NIF 0.9013
184 5BX 0.9012
185 K97 0.9004
186 GJG 0.9002
187 2OX 0.9002
188 SNV 0.9000
189 MR6 0.8998
190 1Q2 0.8998
191 2J1 0.8995
192 W2E 0.8994
193 1Q1 0.8994
194 51Y 0.8993
195 D25 0.8989
196 TID 0.8984
197 041 0.8981
198 1XS 0.8980
199 CUE 0.8979
200 ESR 0.8978
201 47V 0.8978
202 D64 0.8976
203 T21 0.8976
204 31F 0.8975
205 1V3 0.8973
206 HBI 0.8969
207 H2B 0.8969
208 XDL XYP 0.8966
209 K0G 0.8966
210 NRA 0.8963
211 LWA 0.8958
212 A45 0.8958
213 AGI 0.8958
214 X2L 0.8957
215 38E 0.8957
216 7ZO 0.8952
217 AOY 0.8950
218 HRM 0.8949
219 4AU 0.8948
220 6VW 0.8946
221 CIU 0.8946
222 BXS 0.8945
223 A5Q 0.8945
224 S98 0.8944
225 833 0.8944
226 M83 0.8943
227 IIH 0.8943
228 LFN 0.8939
229 ITE 0.8938
230 QIV 0.8938
231 72D 0.8937
232 J2W 0.8935
233 ZRL 0.8935
234 8CC 0.8933
235 VT3 0.8933
236 28A 0.8931
237 68B 0.8931
238 4AB 0.8929
239 CDJ 0.8929
240 H2W 0.8929
241 LIG 0.8928
242 WDW 0.8927
243 A26 0.8925
244 XYS XYS 0.8924
245 LR2 0.8922
246 0XR 0.8920
247 AVX 0.8917
248 6FB 0.8916
249 EAT 0.8916
250 E9L 0.8915
251 94X 0.8910
252 LVY 0.8908
253 581 0.8906
254 AD6 0.8905
255 DX8 0.8904
256 Y3L 0.8904
257 DHT 0.8903
258 RF2 0.8899
259 6DQ 0.8897
260 S0A 0.8896
261 W8L 0.8896
262 MHB 0.8894
263 CX6 0.8894
264 H75 0.8893
265 Y27 0.8892
266 C4E 0.8892
267 A9E 0.8891
268 YE7 0.8890
269 VC3 0.8889
270 YZ9 0.8886
271 IY5 0.8884
272 5SJ 0.8884
273 VUP 0.8884
274 PIC 0.8884
275 AJ1 0.8884
276 NEU 0.8883
277 1V4 0.8883
278 9EG 0.8882
279 HDI 0.8881
280 4HG 0.8880
281 XCG 0.8880
282 1ZC 0.8877
283 NEO 0.8875
284 8V8 0.8875
285 BBP 0.8870
286 F02 0.8870
287 697 0.8870
288 2JX 0.8870
289 5SD 0.8867
290 Q11 0.8867
291 40N 0.8866
292 FY8 0.8864
293 3WK 0.8864
294 QC1 0.8862
295 JF8 0.8861
296 3Q0 0.8858
297 ZHA 0.8857
298 MT6 0.8856
299 7FU 0.8856
300 LJ1 0.8855
301 Q92 0.8855
302 79X 0.8855
303 XYS XYP 0.8853
304 3VQ 0.8852
305 U12 0.8851
306 E3X 0.8851
307 6JP 0.8850
308 F40 0.8850
309 LJ2 0.8848
310 7L4 0.8846
311 5XM 0.8845
312 0LA 0.8844
313 M16 0.8844
314 Z21 0.8843
315 KHP 0.8841
316 LOT 0.8841
317 109 0.8839
318 ERZ 0.8838
319 FQX 0.8836
320 4ZW 0.8831
321 1EL 0.8831
322 AON 0.8830
323 0K7 0.8824
324 J45 0.8821
325 BVB 0.8821
326 LZ7 0.8815
327 17M 0.8814
328 A05 0.8814
329 6FX 0.8814
330 6ZE 0.8813
331 FSE 0.8813
332 WF4 0.8812
333 TMG 0.8808
334 E6Q 0.8808
335 1A5 0.8808
336 TVC 0.8807
337 90G 0.8807
338 DZ1 0.8807
339 NQ8 0.8807
340 PIT 0.8806
341 P7V 0.8805
342 613 0.8805
343 4DE 0.8804
344 BER 0.8803
345 AOM 0.8802
346 BC5 0.8800
347 BRY 0.8800
348 6X1 0.8798
349 N9M 0.8798
350 U55 0.8797
351 IW5 0.8796
352 4P9 0.8795
353 S60 0.8790
354 NVS 0.8790
355 6QT 0.8788
356 HNT 0.8788
357 NY4 0.8787
358 OSP 0.8784
359 D59 0.8784
360 20N 0.8784
361 0DJ 0.8783
362 244 0.8783
363 K3T 0.8781
364 0ON 0.8780
365 E92 0.8778
366 6SD 0.8778
367 DX7 0.8777
368 WV7 0.8776
369 TES 0.8776
370 HHB 0.8775
371 92O 0.8774
372 HH6 0.8774
373 IW4 0.8773
374 C0E 0.8772
375 0MB 0.8771
376 1OT 0.8770
377 JL7 0.8769
378 FBC 0.8769
379 JAH 0.8769
380 4Z1 0.8768
381 A51 0.8768
382 BIO 0.8767
383 1UW 0.8764
384 ESZ 0.8763
385 5ZM 0.8762
386 BOS 0.8761
387 72H 0.8761
388 4GU 0.8761
389 57D 0.8761
390 2UV 0.8759
391 NU3 0.8754
392 3IP 0.8754
393 CT7 0.8752
394 TVZ 0.8750
395 3VS 0.8748
396 1EB 0.8747
397 2QV 0.8746
398 ZUF 0.8746
399 FZM 0.8744
400 MJW 0.8743
401 738 0.8741
402 PJK 0.8735
403 J8D 0.8733
404 5E5 0.8733
405 MBE 0.8727
406 S1C 0.8723
407 AOX 0.8721
408 3WL 0.8721
409 AX1 0.8720
410 UL1 0.8719
411 BP5 0.8717
412 EZL 0.8717
413 5H6 0.8716
414 1KN 0.8715
415 5CK 0.8715
416 2Q0 0.8714
417 S45 0.8710
418 DFV 0.8709
419 GBJ 0.8709
420 XYS AZI XYS 0.8709
421 100 0.8707
422 NZ4 0.8707
423 72G 0.8704
424 X8I 0.8704
425 1SX 0.8704
426 EDZ 0.8704
427 XIL 0.8703
428 GJB 0.8702
429 0S0 0.8701
430 HCC 0.8699
431 LZ5 0.8699
432 R3P 0.8698
433 QUE 0.8698
434 LZ4 0.8695
435 CMG 0.8694
436 3DE 0.8693
437 1CE 0.8693
438 NE2 0.8693
439 5B2 0.8691
440 5EZ 0.8687
441 IW3 0.8685
442 9C8 0.8685
443 CT0 0.8684
444 XYP XDN 0.8683
445 F1T 0.8682
446 AT2 0.8676
447 E98 0.8675
448 AND 0.8674
449 5NN 0.8673
450 XYP XIF 0.8672
451 XIF XYP 0.8672
452 SWX 0.8672
453 ESL 0.8671
454 P4L 0.8668
455 BVS 0.8666
456 HPK 0.8665
457 A11 0.8664
458 1FE 0.8664
459 HPX 0.8664
460 XEV 0.8663
461 FMH 0.8663
462 2D2 0.8659
463 5NR 0.8659
464 GA6 0.8657
465 AOI 0.8657
466 XDN XYP 0.8656
467 4KN 0.8655
468 KWD 0.8655
469 H0V 0.8651
470 U4J 0.8648
471 GF7 0.8646
472 G1L 0.8644
473 HWB 0.8642
474 JVD 0.8641
475 3CX 0.8639
476 ESE 0.8635
477 NPX 0.8633
478 OQR 0.8618
479 T5J 0.8618
480 TH1 0.8617
481 6DE 0.8614
482 LJ5 0.8613
483 SNP 0.8612
484 CWE 0.8608
485 OJM 0.8600
486 S16 0.8598
487 6WU 0.8598
488 5P7 0.8596
489 AV6 0.8594
490 DDC 0.8590
491 22T 0.8589
492 4L2 0.8584
493 2L1 0.8584
494 H32 0.8582
495 HAU 0.8574
496 ECS 0.8570
497 A5W 0.8565
498 62D 0.8563
499 3GX 0.8561
500 JTE 0.8557
501 UN4 0.8551
502 ODK 0.8546
503 GAL NPO 0.8543
504 BON 0.8542
505 J38 0.8531
506 DMB 0.8528
507 N08 0.8524
508 521 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IES; Ligand: M24; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3ies.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1RY2 AMP 32.3049
2 6IJB AMP 42.8571
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