Receptor
PDB id Resolution Class Description Source Keywords
3JUP 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PHZA/B FROM BURKHOLDERIA CEPACIA R18194 COMPLEX WITH (S)-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
AKD A:500;
B:500;
Valid;
Valid;
none;
none;
Kd = 2.63 uM
298.156 C12 H14 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: AKD; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AKD 1 1
2 AJD 0.719298 0.93617
3 AOD 0.422535 0.66
Similar Ligands (3D)
Ligand no: 1; Ligand: AKD; Similar ligands found: 407
No: Ligand Similarity coefficient
1 3B4 0.9588
2 TLF 0.9426
3 2LX 0.9405
4 AYS 0.9359
5 ID8 0.9345
6 5E4 0.9321
7 FNA 0.9276
8 MJ5 0.9243
9 3AK 0.9223
10 7M5 0.9216
11 BIE 0.9213
12 TRF 0.9199
13 6J3 0.9195
14 7VF 0.9180
15 S0I 0.9179
16 43F 0.9165
17 5P3 0.9164
18 SLY 0.9159
19 FPL 0.9152
20 7L4 0.9145
21 2XY 0.9141
22 L21 0.9140
23 CH8 0.9136
24 CX4 0.9133
25 B23 0.9124
26 EXL 0.9124
27 3Y7 0.9122
28 BQ5 0.9116
29 MBP 0.9108
30 878 0.9105
31 7M2 0.9101
32 WL3 0.9088
33 P4L 0.9083
34 F40 0.9083
35 9F8 0.9083
36 J47 0.9077
37 TCC 0.9073
38 O2Y 0.9071
39 HHV 0.9066
40 25O 0.9063
41 6J9 0.9056
42 8OB 0.9056
43 L3L 0.9054
44 CJZ 0.9052
45 QZ8 0.9052
46 22L 0.9048
47 PW1 0.9045
48 555 0.9044
49 DXK 0.9040
50 P2L 0.9035
51 57D 0.9021
52 P9I 0.9021
53 4GP 0.9021
54 SER DNF 0.9019
55 DNF SER 0.9019
56 PMP 0.9017
57 4F8 0.9017
58 TH4 0.9015
59 4Z1 0.9008
60 B4O 0.9006
61 OSB 0.9002
62 FUZ 0.9000
63 PLP 0.8996
64 CMU 0.8993
65 2GQ 0.8992
66 AVX 0.8991
67 U19 0.8990
68 3D8 0.8990
69 E9P 0.8990
70 56N 0.8987
71 RVE 0.8978
72 DCN 0.8978
73 W8G 0.8978
74 9E3 0.8976
75 96R 0.8976
76 7QY 0.8973
77 TCL 0.8973
78 ALN 0.8972
79 CUT 0.8972
80 IK1 0.8971
81 JMS 0.8970
82 ELH 0.8966
83 6PB 0.8966
84 9CE 0.8966
85 Q5M 0.8963
86 WLH 0.8962
87 EXG 0.8960
88 CPW 0.8958
89 KOM 0.8958
90 M02 0.8958
91 AUY 0.8958
92 TOM 0.8957
93 MUR 0.8954
94 61O 0.8950
95 49N 0.8949
96 DDC 0.8948
97 12R 0.8946
98 RGK 0.8945
99 PXP 0.8943
100 3DE 0.8943
101 3F4 0.8942
102 DFL 0.8941
103 SZ5 0.8940
104 5OF 0.8938
105 NKI 0.8935
106 SNB 0.8934
107 67Y 0.8930
108 NFK 0.8927
109 89J 0.8925
110 3GX 0.8924
111 25F 0.8924
112 6XC 0.8923
113 MW5 0.8921
114 3JC 0.8916
115 EVO 0.8914
116 7NU 0.8914
117 ACE PHE 0.8910
118 HH6 0.8909
119 4GU 0.8909
120 B4L 0.8909
121 CFK 0.8904
122 8OE 0.8900
123 A4V 0.8897
124 3IL 0.8895
125 XFE 0.8894
126 TRP 0.8893
127 ITW 0.8893
128 XIF XYP 0.8891
129 XYP XIF 0.8890
130 1U7 0.8885
131 SQP 0.8883
132 FC3 0.8883
133 9AA 0.8880
134 3WJ 0.8879
135 LI4 0.8877
136 XQI 0.8876
137 PYU 0.8875
138 IEO 0.8869
139 P0P 0.8868
140 AVA 0.8868
141 DFV 0.8862
142 A73 0.8860
143 KP2 0.8858
144 NPL 0.8858
145 7ZL 0.8858
146 20D 0.8858
147 5NN 0.8858
148 NLA 0.8857
149 4OG 0.8856
150 5JT 0.8856
151 2GD 0.8855
152 27M 0.8850
153 6DQ 0.8848
154 977 0.8847
155 MOK 0.8845
156 I59 0.8845
157 BBY 0.8844
158 IM4 0.8843
159 BPY 0.8839
160 2LT 0.8837
161 5WM 0.8837
162 69K 0.8836
163 HA6 0.8835
164 M3E 0.8835
165 B2Y 0.8835
166 WVV 0.8834
167 HO6 0.8834
168 PZP 0.8833
169 GT1 0.8833
170 NYJ 0.8833
171 AZY 0.8832
172 6QT 0.8832
173 6J5 0.8831
174 GI1 0.8829
175 KFN 0.8829
176 2NJ 0.8828
177 1V3 0.8826
178 78P 0.8824
179 B5A 0.8824
180 LUR 0.8823
181 ABJ 0.8821
182 XZ8 0.8821
183 QMS 0.8820
184 5WN 0.8818
185 4P8 0.8815
186 3WK 0.8814
187 DTR 0.8814
188 51Y 0.8814
189 BY5 0.8812
190 RGG 0.8810
191 TR4 0.8810
192 ZYV 0.8809
193 BPS 0.8809
194 IKY 0.8807
195 CUH 0.8806
196 CMG 0.8803
197 1V4 0.8803
198 FER 0.8802
199 PP1 0.8802
200 54E 0.8802
201 6JO 0.8801
202 VT3 0.8799
203 M3Q 0.8798
204 1V1 0.8798
205 BZE 0.8797
206 3GC 0.8797
207 XYP XYP 0.8796
208 A7K 0.8792
209 OX2 0.8790
210 LTN 0.8789
211 MXD 0.8788
212 C4E 0.8787
213 XYP XDN 0.8785
214 AB3 0.8785
215 QUB 0.8783
216 XDN XYP 0.8783
217 NTF 0.8783
218 B2T 0.8782
219 K3Y 0.8782
220 4NR 0.8781
221 H70 0.8779
222 FHI 0.8777
223 CR1 0.8777
224 5SB 0.8775
225 1Q4 0.8773
226 M01 0.8772
227 KF5 0.8772
228 JR2 0.8771
229 F5C 0.8769
230 4EU 0.8766
231 3WN 0.8766
232 3WO 0.8766
233 SRE 0.8764
234 683 0.8763
235 2VQ 0.8762
236 TI7 0.8761
237 5V7 0.8759
238 CLU 0.8758
239 CFA 0.8758
240 PBQ 0.8757
241 C0H 0.8756
242 AZC 0.8753
243 DNB 0.8752
244 28A 0.8751
245 H35 0.8749
246 FVV 0.8749
247 S3C 0.8749
248 B21 0.8749
249 49O 0.8746
250 UN4 0.8746
251 5OO 0.8745
252 AXX 0.8743
253 A1Y 0.8740
254 FB4 0.8739
255 NAR 0.8739
256 1VQ 0.8738
257 KWB 0.8738
258 4K2 0.8738
259 78U 0.8737
260 LL1 0.8737
261 67X 0.8737
262 LWS 0.8732
263 TOH 0.8732
264 Q0K 0.8726
265 G6P 0.8726
266 CP7 0.8726
267 RB2 0.8723
268 CP6 0.8721
269 PP2 0.8718
270 6HP 0.8717
271 FTV 0.8717
272 9PL 0.8716
273 2KU 0.8714
274 H4B 0.8714
275 T6Z 0.8714
276 W1G 0.8714
277 3SU 0.8711
278 IBM 0.8711
279 YKG 0.8711
280 2K8 0.8710
281 9GP 0.8707
282 96Z 0.8706
283 MZM 0.8704
284 DDU 0.8703
285 L8J 0.8701
286 JNW 0.8699
287 CCV 0.8699
288 DIF 0.8698
289 NIY 0.8698
290 CBE 0.8697
291 FCW 0.8695
292 PV4 0.8695
293 5I5 0.8693
294 6NZ 0.8693
295 GAT 0.8692
296 A4G 0.8690
297 DKX 0.8687
298 JA3 0.8687
299 8NX 0.8687
300 HHT 0.8686
301 9UL 0.8686
302 XYS XYP 0.8686
303 IOP 0.8685
304 EQW 0.8685
305 S7B 0.8681
306 697 0.8680
307 MUK 0.8680
308 018 0.8679
309 9BF 0.8677
310 MP5 0.8677
311 ZEZ 0.8676
312 M4B 0.8675
313 55D 0.8675
314 MIL 0.8672
315 VM1 0.8671
316 8DA 0.8670
317 PIR 0.8670
318 536 0.8670
319 36Z 0.8670
320 LP8 0.8669
321 CWE 0.8669
322 XDL XYP 0.8668
323 NQH 0.8666
324 3RH 0.8664
325 HKK 0.8662
326 53X 0.8661
327 GTV 0.8660
328 LR2 0.8659
329 88R 0.8659
330 THU 0.8656
331 9JT 0.8654
332 54X 0.8649
333 6DP 0.8648
334 A04 0.8647
335 DKZ 0.8646
336 1FF 0.8645
337 CU5 0.8645
338 17C 0.8645
339 C6Z 0.8644
340 SSM 0.8643
341 6DE 0.8643
342 9KH 0.8640
343 47V 0.8639
344 ZIQ 0.8639
345 MEX 0.8638
346 N1Y 0.8637
347 P9T 0.8637
348 FUJ 0.8637
349 BG6 0.8637
350 CQW 0.8636
351 SBK 0.8636
352 KYN 0.8635
353 4Z9 0.8635
354 JFS 0.8628
355 ING 0.8627
356 1FL 0.8625
357 Q2R 0.8625
358 C0W 0.8623
359 D1Y 0.8623
360 0GA 0.8622
361 M6P 0.8622
362 1SF 0.8621
363 TB8 0.8620
364 XIL 0.8619
365 BZS 0.8613
366 RUG 0.8611
367 0J4 0.8611
368 FF2 0.8610
369 NCV 0.8608
370 CC5 0.8607
371 IOS 0.8607
372 5AD 0.8607
373 16Z 0.8606
374 IMK 0.8606
375 92O 0.8603
376 O9Q 0.8603
377 F69 0.8601
378 4R1 0.8597
379 C53 0.8594
380 EYM 0.8594
381 DUR 0.8592
382 6JM 0.8592
383 FT3 0.8589
384 BNY 0.8584
385 GI4 0.8583
386 A3Q 0.8582
387 CJB 0.8580
388 JUO 0.8579
389 46M 0.8573
390 DBQ 0.8572
391 X48 0.8569
392 NWD 0.8568
393 OAI 0.8567
394 D6G 0.8566
395 145 0.8560
396 EV3 0.8559
397 DCZ 0.8558
398 15Q 0.8553
399 SV4 0.8553
400 6KP 0.8552
401 692 0.8550
402 B61 0.8545
403 DK4 0.8538
404 MST 0.8532
405 L07 0.8521
406 Q8G 0.8519
407 OBP 0.8513
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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