Receptor
PDB id Resolution Class Description Source Keywords
5OE6 1.67 Å EC: 6.2.1.32 CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF PQSA IN COMPLE FLUOROANTHRANILOYL-AMP (CRYSTAL FORM 1) PSEUDOMONAS AERUGINOSA PAO1 LIGASE PQS PQSA ANTHRANILATE ANTHRANILOYL-AMP ANTHRANILPSEUDOMONAS QUINOLONE SIGNAL PSEUDOMONAS AERUGINOSA QUORUSENSING ARYL-COA LIGASE ANL SUPERFAMILY FLUOR 6FABA 6-FLUOROANTHRANILATE 6-FLUOROANTHRANILOYL-AMP 6FABA-AMP
Ref.: STRUCTURES OF THE N-TERMINAL DOMAIN OF PQSA IN COMP ANTHRANILOYL- AND 6-FLUOROANTHRANILOYL-AMP: SUBSTRA ACTIVATION IN PSEUDOMONAS QUINOLONE SIGNAL (PQS) BIOSYNTHESIS. CHEMBIOCHEM V. 18 2045 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9SN A:900;
D:900;
C:900;
B:900;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
484.332 C17 H18 F N6 O8 P c1cc(...
PGE C:901;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OE4 1.9 Å EC: 6.2.1.32 CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF PQSA IN COMPLE ANTHRANILOYL-AMP (CRYSTAL FORM 2) PSEUDOMONAS AERUGINOSA PAO1 LIGASE PQS PQSA ANTHRANILATE ANTHRANILOYL-AMP ANTHRANILPSEUDOMONAS QUINOLONE SIGNAL PSEUDOMONAS AERUGINOSA QUORUSENSING ARYL-COA LIGASE ANL SUPERFAMILY
Ref.: STRUCTURES OF THE N-TERMINAL DOMAIN OF PQSA IN COMP ANTHRANILOYL- AND 6-FLUOROANTHRANILOYL-AMP: SUBSTRA ACTIVATION IN PSEUDOMONAS QUINOLONE SIGNAL (PQS) BIOSYNTHESIS. CHEMBIOCHEM V. 18 2045 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5OE6 - 9SN C17 H18 F N6 O8 P c1cc(c(c(c....
2 5OE4 - 3UK C17 H19 N6 O8 P c1ccc(c(c1....
3 5OE5 - 3UK C17 H19 N6 O8 P c1ccc(c(c1....
4 5OE3 - 3UK C17 H19 N6 O8 P c1ccc(c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5OE6 - 9SN C17 H18 F N6 O8 P c1cc(c(c(c....
2 5OE4 - 3UK C17 H19 N6 O8 P c1ccc(c(c1....
3 5OE5 - 3UK C17 H19 N6 O8 P c1ccc(c(c1....
4 5OE3 - 3UK C17 H19 N6 O8 P c1ccc(c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5OE6 - 9SN C17 H18 F N6 O8 P c1cc(c(c(c....
2 5OE4 - 3UK C17 H19 N6 O8 P c1ccc(c(c1....
3 5OE5 - 3UK C17 H19 N6 O8 P c1ccc(c(c1....
4 5OE3 - 3UK C17 H19 N6 O8 P c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9SN; Similar ligands found: 324
No: Ligand ECFP6 Tc MDL keys Tc
1 9SN 1 1
2 3UK 0.729167 0.947368
3 B5M 0.727273 0.923077
4 B5V 0.704082 0.935065
5 OOB 0.697917 0.934211
6 CA0 0.688889 0.897436
7 KG4 0.681319 0.897436
8 00A 0.666667 0.961039
9 8LE 0.663158 0.875
10 A2D 0.651685 0.896104
11 5AL 0.645833 0.909091
12 B5Y 0.644231 0.923077
13 BA3 0.637363 0.896104
14 8LQ 0.636364 0.886076
15 DLL 0.633663 0.934211
16 SRP 0.632653 0.886076
17 8LH 0.632653 0.886076
18 B4P 0.630435 0.896104
19 AP5 0.630435 0.896104
20 ADP 0.630435 0.871795
21 AT4 0.623656 0.839506
22 AN2 0.623656 0.860759
23 PRX 0.621053 0.82716
24 QA7 0.62 0.875
25 AMP 0.617977 0.87013
26 A 0.617977 0.87013
27 ADX 0.617021 0.790698
28 M33 0.617021 0.860759
29 AD9 0.614583 0.85
30 8QN 0.613861 0.909091
31 M24 0.613445 0.974359
32 50T 0.610526 0.8375
33 ATP 0.610526 0.871795
34 ACP 0.610526 0.85
35 HEJ 0.610526 0.871795
36 PAJ 0.607843 0.843373
37 4AD 0.607843 0.875
38 AMO 0.607843 0.886076
39 ATF 0.606061 0.910256
40 PR8 0.605769 0.833333
41 WAQ 0.605769 0.864198
42 LAD 0.605769 0.843373
43 APR 0.604167 0.896104
44 5FA 0.604167 0.871795
45 AR6 0.604167 0.896104
46 AQP 0.604167 0.871795
47 ME8 0.6 0.823529
48 1ZZ 0.6 0.823529
49 FA5 0.598131 0.910256
50 AGS 0.597938 0.829268
51 45A 0.597826 0.848101
52 ABM 0.597826 0.848101
53 AMP MG 0.593407 0.857143
54 GAP 0.585859 0.873418
55 ANP 0.585859 0.85
56 ACQ 0.585859 0.85
57 A12 0.585106 0.839506
58 AP2 0.585106 0.839506
59 TXA 0.584906 0.886076
60 PTJ 0.584906 0.853659
61 NB8 0.584906 0.853659
62 4UU 0.576577 0.898734
63 SRA 0.576087 0.82716
64 ADP MG 0.572917 0.87013
65 ADP BEF 0.572917 0.87013
66 A22 0.572816 0.884615
67 AHX 0.571429 0.831325
68 DQV 0.571429 0.909091
69 FYA 0.570093 0.860759
70 6YZ 0.568627 0.85
71 5SV 0.567308 0.788235
72 AU1 0.56701 0.85
73 LAQ 0.566372 0.823529
74 9X8 0.566038 0.851852
75 OAD 0.566038 0.897436
76 V2G 0.564356 0.853659
77 HQG 0.563107 0.884615
78 ADQ 0.561905 0.897436
79 A1R 0.561905 0.819277
80 YLP 0.561404 0.804598
81 4UV 0.558559 0.898734
82 DAL AMP 0.557692 0.884615
83 SON 0.556701 0.886076
84 APC 0.555556 0.839506
85 3OD 0.555556 0.897436
86 TAT 0.554455 0.839506
87 T99 0.554455 0.839506
88 OZV 0.552381 0.871795
89 25A 0.552381 0.896104
90 TYM 0.551724 0.910256
91 IOT 0.550847 0.795455
92 RBY 0.55 0.8625
93 ADV 0.55 0.8625
94 ATP MG 0.55 0.87013
95 ADP PO3 0.55 0.87013
96 XAH 0.54955 0.802326
97 A3R 0.54717 0.819277
98 YLC 0.547009 0.823529
99 YLB 0.547009 0.804598
100 BEF ADP 0.544554 0.848101
101 ALF ADP 0.543689 0.875
102 6V0 0.543103 0.853659
103 DND 0.543103 0.910256
104 NAX 0.543103 0.833333
105 JNT 0.542056 0.85
106 BIS 0.541284 0.8875
107 9ZD 0.537736 0.864198
108 9ZA 0.537736 0.864198
109 APC MG 0.534653 0.848101
110 YLA 0.533333 0.804598
111 TXD 0.529915 0.864198
112 4UW 0.529915 0.865854
113 AYB 0.528926 0.795455
114 VO4 ADP 0.528846 0.85
115 ANP MG 0.528846 0.860759
116 9K8 0.527273 0.8
117 G3A 0.526316 0.876543
118 TXE 0.525424 0.864198
119 25L 0.522523 0.884615
120 MYR AMP 0.522523 0.802326
121 G5P 0.521739 0.876543
122 ARG AMP 0.521739 0.793103
123 NAD 0.520325 0.909091
124 D4F 0.519685 0.845238
125 AMP DBH 0.517544 0.873418
126 NAI 0.516949 0.864198
127 CNA 0.516393 0.886076
128 LMS 0.515789 0.770115
129 MAP 0.514019 0.829268
130 KMQ 0.513274 0.8625
131 A3D 0.512 0.897436
132 ADP BMA 0.509091 0.873418
133 AFH 0.508621 0.936709
134 48N 0.508475 0.853659
135 AOC 0.505155 0.759494
136 GTA 0.504274 0.845238
137 BT5 0.504 0.795455
138 DZD 0.504 0.843373
139 F2R 0.5 0.804598
140 5AS 0.5 0.728261
141 YLY 0.5 0.795455
142 OMR 0.5 0.813953
143 G5A 0.5 0.747253
144 NAJ PZO 0.496063 0.831325
145 AMP NAD 0.496 0.909091
146 T5A 0.495935 0.804598
147 NAD TDB 0.495868 0.896104
148 NAD IBO 0.495868 0.896104
149 L3W 0.495868 0.8625
150 LPA AMP 0.495798 0.802326
151 GA7 0.495726 0.839506
152 SSA 0.495327 0.747253
153 UP5 0.491667 0.875
154 52H 0.490741 0.747253
155 N0B 0.48855 0.825581
156 80F 0.488189 0.825581
157 ALF ADP 3PG 0.487603 0.888889
158 AHZ 0.487395 0.823529
159 ATP A A A 0.486957 0.883117
160 ATP A 0.486957 0.883117
161 JB6 0.486726 0.841463
162 NVA LMS 0.486486 0.723404
163 53H 0.486239 0.747253
164 TSB 0.486239 0.764045
165 A5A 0.485981 0.772727
166 ADJ 0.483871 0.813953
167 4TC 0.483607 0.853659
168 UPA 0.483607 0.864198
169 AP0 0.483607 0.831325
170 5CD 0.483516 0.766234
171 ADN 0.483146 0.75641
172 RAB 0.483146 0.75641
173 XYA 0.483146 0.75641
174 7MD 0.483051 0.823529
175 B1U 0.482759 0.744681
176 2A5 0.480769 0.804878
177 TAD 0.478992 0.821429
178 DSZ 0.477477 0.766667
179 ZID 0.477273 0.922078
180 54H 0.477064 0.755556
181 VMS 0.477064 0.755556
182 ATR 0.47619 0.846154
183 PAP 0.47619 0.858974
184 AF3 ADP 3PG 0.47541 0.888889
185 A3P 0.475248 0.87013
186 NAE 0.473282 0.898734
187 8X1 0.472727 0.723404
188 5CA 0.472727 0.747253
189 5N5 0.472527 0.734177
190 COD 0.472441 0.758242
191 YSA 0.470085 0.766667
192 NAQ 0.469697 0.876543
193 QXP 0.468468 0.752809
194 A4P 0.467742 0.786517
195 A4D 0.467391 0.734177
196 KAA 0.464912 0.723404
197 P5A 0.464912 0.715789
198 GSU 0.464912 0.766667
199 6RE 0.464646 0.686047
200 NSS 0.464286 0.747253
201 LSS 0.464286 0.731183
202 A2R 0.463636 0.884615
203 DTA 0.463158 0.75
204 PPS 0.462963 0.770115
205 ITT 0.461538 0.822785
206 8PZ 0.461538 0.766667
207 BTX 0.460938 0.784091
208 A2P 0.460784 0.857143
209 139 0.460317 0.833333
210 EAD 0.459259 0.833333
211 3AM 0.459184 0.833333
212 KOY 0.459016 0.833333
213 AR6 AR6 0.458333 0.896104
214 JSQ 0.457944 0.923077
215 HFD 0.457944 0.923077
216 H1Q 0.457143 0.835443
217 NDE 0.456522 0.910256
218 QXG 0.45614 0.744444
219 J7C 0.455446 0.694118
220 SMM 0.454545 0.677778
221 4YB 0.454545 0.788889
222 V47 0.454545 0.792208
223 7D5 0.453608 0.790123
224 EP4 0.452632 0.698795
225 7D3 0.45098 0.792683
226 6AD 0.449541 0.8
227 3DH 0.44898 0.716049
228 SA8 0.448598 0.697674
229 7MC 0.448 0.804598
230 M2T 0.447917 0.682353
231 NAJ PYZ 0.447761 0.857143
232 7D4 0.447619 0.792683
233 P1H 0.446043 0.813953
234 LEU LMS 0.443478 0.72043
235 5X8 0.443396 0.75
236 SFG 0.443396 0.7375
237 MTA 0.443299 0.716049
238 WSA 0.44 0.775281
239 FB0 0.439716 0.734043
240 NDC 0.439716 0.876543
241 R2V 0.439655 0.733333
242 4TA 0.438462 0.793103
243 GJV 0.436893 0.678161
244 EEM 0.436364 0.681818
245 NWW 0.43617 0.701299
246 A5D 0.435185 0.75
247 ARU 0.434783 0.8
248 2AM 0.434343 0.822785
249 MAO 0.432692 0.707865
250 FNK 0.432432 0.771739
251 SAI 0.431193 0.722892
252 SAH 0.431193 0.731707
253 NA7 0.431034 0.839506
254 NJP 0.430769 0.875
255 DAT 0.429907 0.792683
256 CUU 0.429907 0.848101
257 AVV 0.429825 0.9
258 649 0.428571 0.734043
259 0WD 0.427481 0.853659
260 J4G 0.42735 0.875
261 SAM 0.427273 0.681818
262 DTP 0.427273 0.792683
263 3AT 0.427273 0.848101
264 V3L 0.427273 0.896104
265 IMO 0.427184 0.833333
266 A3N 0.427184 0.707317
267 NPW 0.426357 0.823529
268 7C5 0.42623 0.825
269 ZAS 0.425743 0.710843
270 8Q2 0.425197 0.741935
271 9JJ 0.424837 0.91358
272 38V 0.423358 0.845238
273 NAP 0.423358 0.897436
274 6MZ 0.423077 0.835443
275 S4M 0.423077 0.623656
276 MHZ 0.420561 0.652174
277 KB1 0.420168 0.792683
278 AV2 0.419643 0.802469
279 A6D 0.418803 0.693182
280 O02 0.418182 0.809524
281 A3G 0.417476 0.740741
282 DSH 0.417476 0.674419
283 NA0 0.417266 0.886076
284 NHD 0.416667 0.884615
285 Q2P 0.416667 0.744186
286 S7M 0.415929 0.681818
287 F2N 0.414013 0.78022
288 0UM 0.413793 0.689655
289 K3K 0.413223 0.765432
290 OZP 0.412698 0.738095
291 NO7 0.412281 0.817073
292 NZQ 0.412214 0.843373
293 TXP 0.412214 0.853659
294 K2R 0.411765 0.860759
295 ANZ 0.41129 0.851852
296 A7D 0.411215 0.719512
297 6FA 0.410959 0.825581
298 NFD 0.410448 0.961039
299 TAP 0.410072 0.841463
300 C2R 0.41 0.858974
301 AMZ 0.41 0.846154
302 LQJ 0.409836 0.871795
303 NAD BBN 0.409396 0.825581
304 NVA 2AD 0.409091 0.705882
305 ODP 0.409091 0.843373
306 OVE 0.407767 0.792683
307 SLU 0.407407 0.758242
308 2SA 0.40708 0.8625
309 K15 0.40678 0.674157
310 K3E 0.406504 0.756098
311 V1N 0.406504 0.896104
312 NWQ 0.405941 0.683544
313 GEK 0.405172 0.72619
314 NDP 0.40458 0.853659
315 FDA 0.40411 0.797753
316 NAD CJ3 0.403974 0.797753
317 62F 0.403974 0.823529
318 D5M 0.403846 0.790123
319 NEC 0.403846 0.691358
320 DA 0.403846 0.790123
321 N5O 0.403846 0.707317
322 6IA 0.401786 0.758621
323 Z5A 0.4 0.766667
324 APU 0.4 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: 9SN; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OE4; Ligand: 3UK; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 5oe4.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6VHX QXG 15.5172
2 2D1S SLU 24.3243
3 6K4D ESJ 28.5012
4 6K4D D4F 28.5012
5 4RLQ 3SK 49.14
Pocket No.: 2; Query (leader) PDB : 5OE4; Ligand: 3UK; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 5oe4.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6VHX QXG 15.5172
2 6VHX QXG 15.5172
3 6VHX QXG 15.5172
4 6K4D D4F 28.5012
5 6K4D ESJ 28.5012
6 2V7B BEZ 46.1916
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