Receptor
PDB id Resolution Class Description Source Keywords
3juo 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PHZA/B FROM BURKHOLDERIA CEPACIA R18194 COMPLEX WITH (R)-5-BROMO-2-(PIPERIDIN-3-YLAMINO)BENZOIC ACI BURKHOLDERIA SP. CHIRALITY DRUG DESIGN PHENAZINE BIOSYNTHESIS MEDICINAL CHINHIBITOR BIOSYNTHETIC PROTEIN
Ref.: THE ACTIVE SITE OF AN ENZYME CAN HOST BOTH ENANTIOM RACEMIC LIGAND SIMULTANEOUSLY ANGEW.CHEM.INT.ED.ENGL. V. 48 9084 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AJD A:500;
B:500;
 Valid;
Valid;
 none;
none;
 Kd = 8.55 uM
299.164 C12 H15 Br N2 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JUQ 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PHZA/B FROM BURKHOLDERIA CEPACIA R18194 COCRYSTALLIZED WITH 2 MM RACEMIC 5-BROMO-2-(PIPERIDIN-3-YLAB ENZOIC ACID BURKHOLDERIA SP. CHIRALITY DRUG DESIGN PHENAZINE BIOSYNTHESIS RACEMATE RAMIXTURE BIOSYNTHETIC PROTEIN
Ref.: THE ACTIVE SITE OF AN ENZYME CAN HOST BOTH ENANTIOM RACEMIC LIGAND SIMULTANEOUSLY ANGEW.CHEM.INT.ED.ENGL. V. 48 9084 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3CNM - HHA C7 H9 N O3 C1=C[C@@H]....
2 3JUQ Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
3 3DZL - 3OC C7 H10 O3 C1C[C@H](C....
4 3JUN Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
5 3JUM - AOD C14 H16 Br N O4 c1cc(c(cc1....
6 3JUO Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
7 3B4P Kd = 4 uM 3B4 C13 H17 N O2 c1ccc(c(c1....
8 3JUP Kd = 2.63 uM AKD C12 H14 Br N2 O2 c1cc(c(cc1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3CNM - HHA C7 H9 N O3 C1=C[C@@H]....
2 3JUQ Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
3 3DZL - 3OC C7 H10 O3 C1C[C@H](C....
4 3JUN Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
5 3JUM - AOD C14 H16 Br N O4 c1cc(c(cc1....
6 3JUO Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
7 3B4P Kd = 4 uM 3B4 C13 H17 N O2 c1ccc(c(c1....
8 3JUP Kd = 2.63 uM AKD C12 H14 Br N2 O2 c1cc(c(cc1....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3CNM - HHA C7 H9 N O3 C1=C[C@@H]....
2 3JUQ Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
3 3DZL - 3OC C7 H10 O3 C1C[C@H](C....
4 3JUN Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
5 3JUM - AOD C14 H16 Br N O4 c1cc(c(cc1....
6 3JUO Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
7 3B4P Kd = 4 uM 3B4 C13 H17 N O2 c1ccc(c(c1....
8 3JUP Kd = 2.63 uM AKD C12 H14 Br N2 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AJD; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AJD 1 1
2 AKD 0.719298 0.93617
3 AOD 0.578125 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: AJD; Similar ligands found: 462
No: Ligand Similarity coefficient
1 3B4 0.9589
2 AYS 0.9449
3 5E4 0.9421
4 TLF 0.9402
5 2LX 0.9383
6 3Y7 0.9368
7 ID8 0.9341
8 FNA 0.9319
9 6J3 0.9309
10 B23 0.9294
11 3AK 0.9253
12 MJ5 0.9239
13 TCC 0.9237
14 BQ5 0.9224
15 8HH 0.9217
16 SLY 0.9212
17 7L4 0.9210
18 BIE 0.9205
19 7M5 0.9191
20 7M2 0.9190
21 MUR 0.9175
22 5P3 0.9169
23 7VF 0.9167
24 P9I 0.9156
25 FPL 0.9156
26 L21 0.9143
27 S0I 0.9143
28 CH8 0.9141
29 P4L 0.9141
30 6J9 0.9137
31 FUZ 0.9136
32 W8G 0.9133
33 O2Y 0.9131
34 7QY 0.9126
35 CX4 0.9123
36 2XY 0.9123
37 M02 0.9121
38 TOM 0.9116
39 F40 0.9115
40 7ZL 0.9114
41 4Z1 0.9114
42 B4O 0.9110
43 U19 0.9109
44 DXK 0.9105
45 CJZ 0.9101
46 3D8 0.9097
47 6PB 0.9096
48 878 0.9090
49 CMU 0.9087
50 FC3 0.9076
51 HHV 0.9073
52 25O 0.9067
53 NFK 0.9062
54 9CE 0.9049
55 5JT 0.9049
56 QZ8 0.9044
57 BZE 0.9044
58 Q5M 0.9044
59 HA6 0.9040
60 22L 0.9040
61 KWB 0.9039
62 LJ3 0.9033
63 DDC 0.9032
64 WL3 0.9032
65 E9P 0.9023
66 TH4 0.9023
67 9F8 0.9019
68 57D 0.9015
69 L3L 0.9015
70 9AA 0.9014
71 555 0.9008
72 PMP 0.9004
73 DNF SER 0.9002
74 SER DNF 0.9002
75 W29 0.9002
76 IBC 0.9002
77 RVE 0.9000
78 4GU 0.8998
79 KOM 0.8998
80 AVX 0.8997
81 PLP 0.8996
82 ZME 0.8996
83 5V7 0.8994
84 QTS 0.8991
85 IK1 0.8988
86 IQQ 0.8986
87 HH6 0.8985
88 NIF 0.8984
89 B2T 0.8983
90 3WJ 0.8983
91 M3E 0.8977
92 H35 0.8975
93 C0H 0.8974
94 CPW 0.8974
95 RGK 0.8972
96 3F4 0.8972
97 SZ5 0.8966
98 43F 0.8966
99 1V3 0.8965
100 M01 0.8964
101 3IL 0.8961
102 P2L 0.8960
103 B21 0.8960
104 51Y 0.8959
105 XIF XYP 0.8959
106 XYP XIF 0.8959
107 MXD 0.8958
108 MBP 0.8957
109 CQW 0.8955
110 JMS 0.8954
111 89J 0.8953
112 GAT 0.8950
113 ELH 0.8949
114 1V4 0.8947
115 2GQ 0.8947
116 MW5 0.8946
117 6QT 0.8945
118 C0W 0.8943
119 25F 0.8938
120 12R 0.8938
121 IKY 0.8936
122 ZYV 0.8934
123 2GD 0.8934
124 5OF 0.8934
125 4F8 0.8933
126 SNB 0.8931
127 5F8 0.8931
128 56N 0.8929
129 ABJ 0.8928
130 EYA 0.8928
131 PXP 0.8927
132 3DE 0.8926
133 6XC 0.8926
134 6JO 0.8924
135 BBY 0.8921
136 4FF 0.8917
137 67Y 0.8917
138 683 0.8908
139 OSB 0.8906
140 3JC 0.8905
141 F5C 0.8905
142 C4E 0.8905
143 4EU 0.8904
144 3GX 0.8904
145 EVO 0.8903
146 IOP 0.8902
147 5NN 0.8902
148 XFE 0.8901
149 TR4 0.8898
150 5FL 0.8898
151 8UY 0.8897
152 2KU 0.8896
153 A4V 0.8896
154 20D 0.8896
155 A73 0.8894
156 CU8 0.8894
157 CHQ 0.8893
158 CMG 0.8893
159 CFK 0.8893
160 Q4G 0.8892
161 GZV 0.8891
162 KP2 0.8890
163 OX2 0.8889
164 WLH 0.8887
165 MUK 0.8885
166 QUB 0.8885
167 FER 0.8882
168 SQP 0.8881
169 PZP 0.8880
170 B4L 0.8879
171 QMS 0.8879
172 NPL 0.8877
173 49N 0.8877
174 PYU 0.8874
175 L5D 0.8874
176 27M 0.8871
177 DFL 0.8870
178 7I2 0.8869
179 AVA 0.8868
180 AXX 0.8867
181 6HP 0.8866
182 ITW 0.8865
183 1V1 0.8864
184 P0P 0.8861
185 IEO 0.8861
186 6DQ 0.8855
187 JTF 0.8851
188 3WN 0.8851
189 3WO 0.8851
190 977 0.8850
191 XZ8 0.8847
192 3WK 0.8846
193 H4B 0.8841
194 8OE 0.8841
195 AUV 0.8841
196 4NR 0.8840
197 KF5 0.8839
198 LL1 0.8839
199 CWE 0.8838
200 2NJ 0.8838
201 4GP 0.8836
202 2LT 0.8834
203 9UL 0.8831
204 T6Z 0.8831
205 DFV 0.8829
206 TRP 0.8829
207 AUY 0.8827
208 1Q4 0.8822
209 5WM 0.8822
210 AGI 0.8822
211 LWS 0.8821
212 5WN 0.8819
213 NIY 0.8816
214 Q8G 0.8815
215 8OB 0.8814
216 D1Y 0.8813
217 7NU 0.8813
218 EYM 0.8812
219 78P 0.8812
220 JR2 0.8812
221 7EL 0.8811
222 S1D 0.8810
223 JSX 0.8810
224 B5A 0.8810
225 JHY 0.8810
226 AM1 0.8809
227 LUR 0.8808
228 4K2 0.8807
229 BY5 0.8806
230 7FF 0.8806
231 28A 0.8805
232 8RK 0.8803
233 96Z 0.8800
234 VBC 0.8800
235 WVV 0.8800
236 AB3 0.8799
237 RB2 0.8795
238 BPS 0.8795
239 H70 0.8794
240 PP1 0.8792
241 DTR 0.8791
242 GT1 0.8789
243 WOE 0.8789
244 EAJ 0.8784
245 54X 0.8784
246 M3Q 0.8783
247 Q0K 0.8780
248 5SB 0.8776
249 MFR 0.8775
250 CG8 0.8775
251 ZAR 0.8773
252 COL 0.8773
253 C53 0.8769
254 TI7 0.8767
255 6JM 0.8767
256 4R1 0.8767
257 PVK 0.8767
258 OUB 0.8767
259 BPY 0.8766
260 A1Y 0.8766
261 NW1 0.8765
262 GB4 0.8764
263 UN4 0.8763
264 EAT 0.8761
265 A04 0.8761
266 2VQ 0.8761
267 5DE 0.8761
268 PBQ 0.8761
269 IQW 0.8760
270 BP7 0.8759
271 78Y 0.8759
272 FHI 0.8759
273 TOH 0.8758
274 0OP 0.8756
275 6J5 0.8755
276 LI4 0.8755
277 5GL 0.8755
278 LTN 0.8754
279 VM1 0.8753
280 FTV 0.8753
281 MPK 0.8753
282 G6P 0.8752
283 K80 0.8751
284 28B 0.8751
285 KYN 0.8750
286 CRZ 0.8748
287 OTA 0.8746
288 PVQ 0.8743
289 5OO 0.8742
290 M5H 0.8742
291 OPA 0.8741
292 1VQ 0.8740
293 HKK 0.8739
294 Q8D 0.8739
295 BG6 0.8738
296 36Z 0.8738
297 CP6 0.8736
298 BGU 0.8736
299 CFA 0.8736
300 H2B 0.8736
301 9BF 0.8735
302 Q2R 0.8735
303 PP2 0.8734
304 92O 0.8734
305 AZY 0.8734
306 NAR 0.8732
307 5I5 0.8729
308 C8O 0.8727
309 9UG 0.8725
310 17C 0.8724
311 MEX 0.8719
312 X6P 0.8718
313 3RH 0.8718
314 YKG 0.8717
315 5AD 0.8716
316 VT3 0.8715
317 HRX 0.8713
318 49O 0.8711
319 OKM 0.8709
320 FTU 0.8709
321 MP5 0.8709
322 MOK 0.8708
323 EQW 0.8707
324 47V 0.8705
325 ZEA 0.8705
326 5WT 0.8701
327 TB8 0.8700
328 ALN 0.8699
329 55D 0.8699
330 URI 0.8699
331 4A1 0.8698
332 LR2 0.8697
333 0SY 0.8697
334 NE2 0.8695
335 X11 0.8695
336 6DE 0.8694
337 AMR 0.8694
338 CR1 0.8693
339 EZN 0.8693
340 NTF 0.8693
341 C6Z 0.8692
342 L8J 0.8690
343 X48 0.8687
344 RGG 0.8687
345 GI1 0.8686
346 A4G 0.8685
347 THM 0.8685
348 3C5 0.8684
349 GLP 0.8683
350 PLR 0.8683
351 1Z8 0.8683
352 BHS 0.8680
353 XDK 0.8680
354 3SU 0.8676
355 A5H 0.8675
356 5B2 0.8675
357 9E3 0.8672
358 PIR 0.8672
359 EV3 0.8668
360 DIF 0.8668
361 9JT 0.8667
362 K48 0.8666
363 ZEZ 0.8665
364 MIL 0.8665
365 B61 0.8665
366 CGW 0.8664
367 NE1 0.8664
368 697 0.8661
369 53X 0.8661
370 RSM 0.8660
371 HBI 0.8659
372 4AB 0.8657
373 STT 0.8657
374 6KN 0.8656
375 5F5 0.8656
376 2AN 0.8656
377 CC6 0.8652
378 1FL 0.8652
379 DBQ 0.8651
380 SBK 0.8651
381 6DP 0.8651
382 A7K 0.8649
383 KMP 0.8646
384 CC5 0.8645
385 ZYW 0.8645
386 O9Q 0.8643
387 FCD 0.8642
388 1SF 0.8641
389 GI4 0.8640
390 PCQ 0.8640
391 L1T 0.8640
392 536 0.8639
393 6EN 0.8638
394 8G6 0.8638
395 GN6 0.8637
396 1QV 0.8637
397 GTV 0.8637
398 WS7 0.8637
399 LP8 0.8634
400 2WU 0.8634
401 KED 0.8632
402 0DF 0.8630
403 XYP XYP 0.8629
404 BNY 0.8625
405 WCU 0.8622
406 NQH 0.8621
407 JFS 0.8621
408 NAG 0.8619
409 15Q 0.8618
410 M6P 0.8618
411 1FE 0.8617
412 NCV 0.8615
413 CK2 0.8612
414 MR6 0.8610
415 K6N 0.8607
416 BIO 0.8606
417 TQU 0.8604
418 SSM 0.8601
419 0J4 0.8600
420 NDG 0.8598
421 GDL 0.8597
422 0DN 0.8595
423 N1Y 0.8589
424 CX6 0.8588
425 DCZ 0.8588
426 D87 0.8585
427 LU2 0.8585
428 FYR 0.8583
429 S98 0.8583
430 G1P 0.8581
431 XQI 0.8580
432 B2L 0.8579
433 P9T 0.8579
434 4Z9 0.8578
435 78U 0.8577
436 DAH 0.8577
437 9XZ 0.8576
438 BZS 0.8573
439 ZSP 0.8571
440 3WL 0.8568
441 S60 0.8567
442 NWD 0.8565
443 0J2 0.8563
444 LFQ 0.8561
445 HJH 0.8561
446 M6D 0.8557
447 K6B 0.8557
448 NKI 0.8553
449 1HP 0.8552
450 7LU 0.8551
451 AC2 0.8550
452 XG1 0.8546
453 FPM 0.8544
454 SOV 0.8544
455 OAI 0.8543
456 ASE 0.8542
457 6KP 0.8541
458 L07 0.8534
459 6XI 0.8533
460 B86 0.8530
461 ERZ 0.8527
462 61M 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JUQ; Ligand: AKD; 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: 3juq.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3JUQ; Ligand: AJD; 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: 3juq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3JUQ; Ligand: AKD; 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: 3juq.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JUQ; Ligand: AJD; 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: 3juq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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