Receptor
PDB id Resolution Class Description Source Keywords
3B4P 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PHENAZINE BIOSYNTHESIS PROTEIN PHZA/B FROM BURKHOLDERIA CEPACIA R18194, COMPLEX WITH 2- ( CYCLOHEXYLAMINO)BENZOIC ACID BURKHOLDERIA SP. PHENAZINE BIOSYNTHESIS IMINE SCHIFF BASE BIOSYNTHETIC PROTEIN
Ref.: PHZA/B CATALYZES THE FORMATION OF THE TRICYCLE IN PHENAZINE BIOSYNTHESIS. J.AM.CHEM.SOC. V. 130 17053 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3B4 A:500;
B:500;
 Valid;
Valid;
 none;
none;
 Kd = 4 uM
219.28 C13 H17 N O2 c1ccc...
ACT B:600;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
AZI A:600;
 Invalid;
 none;
 submit data
42.02 N3 [N-]=...
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: 3B4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3B4 1 1
2 17C 0.446809 0.638889
Similar Ligands (3D)
Ligand no: 1; Ligand: 3B4; Similar ligands found: 351
No: Ligand Similarity coefficient
1 TLF 0.9608
2 AJD 0.9589
3 AKD 0.9588
4 FNA 0.9574
5 2LX 0.9560
6 6J3 0.9540
7 SLY 0.9471
8 AYS 0.9463
9 5E4 0.9454
10 3D8 0.9442
11 ID8 0.9386
12 6J9 0.9365
13 IBC 0.9358
14 BQ5 0.9358
15 S0I 0.9326
16 B23 0.9321
17 3AK 0.9309
18 B4O 0.9304
19 L21 0.9268
20 CMU 0.9266
21 EVO 0.9261
22 AM1 0.9254
23 5P3 0.9248
24 9F8 0.9245
25 O2Y 0.9242
26 QZ8 0.9225
27 SQP 0.9223
28 25O 0.9218
29 ACE PHE 0.9207
30 TH4 0.9200
31 WL3 0.9196
32 49N 0.9189
33 CJZ 0.9189
34 12R 0.9189
35 7ZL 0.9188
36 JMS 0.9187
37 6PB 0.9186
38 FUZ 0.9177
39 A4V 0.9156
40 MJ5 0.9154
41 67Y 0.9141
42 3IL 0.9137
43 4WF 0.9132
44 W29 0.9129
45 2LT 0.9116
46 1VQ 0.9112
47 W8G 0.9100
48 PW1 0.9100
49 B2T 0.9092
50 FPL 0.9092
51 A6H 0.9091
52 IM4 0.9090
53 4Z9 0.9079
54 5OF 0.9079
55 9W5 0.9077
56 BIE 0.9077
57 K3Y 0.9075
58 HHV 0.9071
59 NCV 0.9070
60 BPY 0.9070
61 OSB 0.9069
62 B2Y 0.9067
63 M02 0.9063
64 BZE 0.9063
65 TRP 0.9062
66 9E3 0.9058
67 QTS 0.9057
68 CPW 0.9056
69 1U7 0.9054
70 56N 0.9050
71 CCV 0.9047
72 3Y7 0.9041
73 AUY 0.9039
74 BY5 0.9030
75 MOK 0.9027
76 ALN 0.9025
77 XFE 0.9019
78 KF5 0.9014
79 M3Q 0.9013
80 HA6 0.9007
81 DTR 0.8996
82 3WK 0.8992
83 FC3 0.8989
84 MBP 0.8987
85 4GU 0.8987
86 NLA 0.8986
87 JR2 0.8984
88 ITW 0.8984
89 CH8 0.8981
90 49O 0.8980
91 2KU 0.8977
92 CLU 0.8976
93 KZ9 0.8972
94 RVE 0.8967
95 BPS 0.8964
96 S7B 0.8959
97 3WO 0.8959
98 3WN 0.8959
99 1Z8 0.8958
100 5WN 0.8957
101 2VQ 0.8956
102 89J 0.8955
103 MXD 0.8952
104 TOM 0.8951
105 512 0.8950
106 PMP 0.8948
107 PVK 0.8944
108 OUB 0.8944
109 C0H 0.8941
110 NFK 0.8940
111 61O 0.8939
112 M3E 0.8938
113 UN4 0.8927
114 IBM 0.8919
115 6HP 0.8913
116 HJ8 0.8913
117 PVQ 0.8912
118 WA2 0.8906
119 TOH 0.8905
120 96Z 0.8904
121 DIF 0.8903
122 B5A 0.8903
123 G6P 0.8901
124 BZM 0.8899
125 ZME 0.8899
126 5WM 0.8898
127 ZEZ 0.8897
128 BZS 0.8896
129 WOE 0.8896
130 P9I 0.8894
131 F5C 0.8892
132 29Q 0.8890
133 TLG 0.8889
134 6DP 0.8886
135 B21 0.8885
136 BG6 0.8885
137 4A1 0.8882
138 5JT 0.8878
139 JD7 0.8878
140 FWD 0.8876
141 LTN 0.8874
142 A1Y 0.8873
143 LLG 0.8867
144 23N 0.8866
145 7M2 0.8863
146 P2L 0.8861
147 CMG 0.8859
148 PLP 0.8858
149 XQI 0.8858
150 DNB 0.8854
151 HO6 0.8852
152 U19 0.8851
153 URI 0.8851
154 IMQ 0.8850
155 SRE 0.8847
156 KWB 0.8847
157 7QY 0.8844
158 CE2 0.8843
159 2TU 0.8841
160 MUK 0.8840
161 ZIP 0.8838
162 Q5M 0.8838
163 A7K 0.8838
164 LJ4 0.8837
165 QC1 0.8837
166 HJH 0.8835
167 54F 0.8834
168 KYN 0.8834
169 3LJ 0.8834
170 IKY 0.8831
171 N1Y 0.8829
172 CBQ 0.8829
173 K80 0.8828
174 OX2 0.8827
175 9UL 0.8827
176 PIR 0.8826
177 CR1 0.8825
178 MPK 0.8825
179 CUT 0.8821
180 NPL 0.8814
181 FCD 0.8813
182 A9O 0.8812
183 B4L 0.8812
184 TB8 0.8810
185 F06 0.8810
186 4R1 0.8809
187 1FF 0.8806
188 U1K 0.8806
189 4P8 0.8802
190 DXK 0.8801
191 H35 0.8798
192 6Q3 0.8798
193 CWD 0.8797
194 QMS 0.8797
195 9PL 0.8794
196 CGW 0.8793
197 EXG 0.8792
198 KED 0.8791
199 PXP 0.8791
200 1Q4 0.8791
201 QUB 0.8788
202 ZIQ 0.8785
203 NQH 0.8785
204 LL1 0.8784
205 F69 0.8784
206 DBQ 0.8783
207 NTF 0.8781
208 1A7 0.8780
209 9X5 0.8779
210 1BY 0.8779
211 4GP 0.8778
212 SV4 0.8776
213 MMS 0.8776
214 EYA 0.8774
215 C0W 0.8774
216 IOP 0.8773
217 T6Z 0.8773
218 M01 0.8770
219 CG8 0.8770
220 QUS 0.8764
221 ISC 0.8763
222 GAT 0.8762
223 T2D 0.8759
224 LI4 0.8758
225 BC3 0.8757
226 9GP 0.8757
227 M5H 0.8756
228 GNW 0.8755
229 J47 0.8750
230 AMQ 0.8749
231 BCK 0.8748
232 S3B 0.8746
233 Q2R 0.8746
234 AIN 0.8746
235 AX8 0.8744
236 M6P 0.8744
237 ERZ 0.8742
238 NIY 0.8735
239 HNL 0.8735
240 BWD 0.8733
241 DI6 0.8729
242 EAJ 0.8729
243 VJJ 0.8728
244 OBP 0.8727
245 HPT 0.8725
246 5I5 0.8724
247 X6P 0.8724
248 FVV 0.8722
249 5AD 0.8722
250 TLM 0.8720
251 PYU 0.8719
252 RGG 0.8718
253 CX4 0.8717
254 M6D 0.8717
255 KFN 0.8716
256 PRZ 0.8710
257 LIP 0.8709
258 CUH 0.8709
259 78U 0.8707
260 TCC 0.8706
261 A04 0.8706
262 LLT 0.8704
263 TZM 0.8703
264 DJL 0.8702
265 CHQ 0.8701
266 DAH 0.8701
267 STT 0.8700
268 BGP 0.8698
269 YOF 0.8696
270 6EN 0.8696
271 C9E 0.8695
272 HWD 0.8693
273 0OP 0.8693
274 1VK 0.8692
275 BDJ 0.8690
276 MNP 0.8688
277 NW1 0.8683
278 145 0.8683
279 A4G 0.8679
280 G1P 0.8679
281 MP5 0.8677
282 BB4 0.8677
283 A7M 0.8676
284 AMR 0.8675
285 6XC 0.8674
286 NLQ 0.8673
287 61M 0.8673
288 9BF 0.8672
289 LUR 0.8669
290 RE4 0.8669
291 S2P 0.8669
292 N2Y 0.8666
293 IWD 0.8665
294 GXD 0.8661
295 43F 0.8659
296 MPP 0.8657
297 NBG 0.8654
298 7UZ 0.8653
299 P7Y 0.8649
300 P0P 0.8648
301 THM 0.8646
302 D6G 0.8645
303 F16 0.8643
304 2B4 0.8642
305 505 0.8641
306 GLP 0.8640
307 8OB 0.8640
308 4EU 0.8640
309 ABF 0.8639
310 ING 0.8638
311 0DN 0.8635
312 ZON 0.8634
313 EYM 0.8633
314 IOS 0.8630
315 CC5 0.8630
316 JRB 0.8627
317 0QW 0.8626
318 PLR 0.8622
319 L13 0.8622
320 AZC 0.8621
321 QIF 0.8616
322 DKX 0.8613
323 8OE 0.8612
324 5AE 0.8608
325 DHZ 0.8607
326 DKZ 0.8606
327 3CR 0.8604
328 TR7 0.8603
329 FB4 0.8603
330 38B 0.8599
331 TSR 0.8598
332 RUG 0.8596
333 HNK 0.8593
334 NCT 0.8591
335 X11 0.8585
336 3EB 0.8584
337 69K 0.8577
338 CJB 0.8576
339 XYP XYP 0.8574
340 SBK 0.8571
341 GRX 0.8569
342 6GR 0.8566
343 X04 0.8565
344 2M8 0.8563
345 CTE 0.8557
346 HSX 0.8555
347 CFA 0.8545
348 4MX 0.8540
349 2N0 0.8535
350 7Z9 0.8532
351 4FP 0.8528
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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