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
Ligand no: 1; Ligand: 9SN; Similar ligands found: 308
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 ADP 0.630435 0.871795
20 AP5 0.630435 0.896104
21 AN2 0.623656 0.860759
22 AT4 0.623656 0.839506
23 PRX 0.621053 0.82716
24 AMP 0.617977 0.87013
25 A 0.617977 0.87013
26 ADX 0.617021 0.790698
27 M33 0.617021 0.860759
28 AD9 0.614583 0.85
29 8QN 0.613861 0.909091
30 M24 0.613445 0.974359
31 HEJ 0.610526 0.871795
32 ATP 0.610526 0.871795
33 50T 0.610526 0.8375
34 ACP 0.610526 0.85
35 AMO 0.607843 0.886076
36 PAJ 0.607843 0.843373
37 4AD 0.607843 0.875
38 ATF 0.606061 0.910256
39 LAD 0.605769 0.843373
40 WAQ 0.605769 0.864198
41 PR8 0.605769 0.833333
42 5FA 0.604167 0.871795
43 AQP 0.604167 0.871795
44 APR 0.604167 0.896104
45 AR6 0.604167 0.896104
46 1ZZ 0.6 0.823529
47 ME8 0.6 0.823529
48 YAP 0.598131 0.898734
49 FA5 0.598131 0.910256
50 AGS 0.597938 0.829268
51 SAP 0.597938 0.829268
52 45A 0.597826 0.848101
53 ABM 0.597826 0.848101
54 GAP 0.585859 0.873418
55 ACQ 0.585859 0.85
56 ANP 0.585859 0.85
57 A12 0.585106 0.839506
58 AP2 0.585106 0.839506
59 NB8 0.584906 0.853659
60 PTJ 0.584906 0.853659
61 TXA 0.584906 0.886076
62 4UU 0.576577 0.898734
63 SRA 0.576087 0.82716
64 ADP MG 0.572917 0.87013
65 A22 0.572816 0.884615
66 AHX 0.571429 0.831325
67 DQV 0.571429 0.909091
68 FYA 0.570093 0.860759
69 6YZ 0.568627 0.85
70 5SV 0.567308 0.788235
71 AU1 0.56701 0.85
72 LAQ 0.566372 0.823529
73 OAD 0.566038 0.897436
74 9X8 0.566038 0.851852
75 HQG 0.563107 0.884615
76 ADQ 0.561905 0.897436
77 A1R 0.561905 0.819277
78 YLP 0.561404 0.804598
79 4UV 0.558559 0.898734
80 DAL AMP 0.557692 0.884615
81 SON 0.556701 0.886076
82 3OD 0.555556 0.897436
83 APC 0.555556 0.839506
84 T99 0.554455 0.839506
85 TAT 0.554455 0.839506
86 OZV 0.552381 0.871795
87 25A 0.552381 0.896104
88 TYM 0.551724 0.910256
89 IOT 0.550847 0.795455
90 RBY 0.55 0.8625
91 ATP MG 0.55 0.87013
92 ADV 0.55 0.8625
93 ADP PO3 0.55 0.87013
94 XAH 0.54955 0.802326
95 A3R 0.54717 0.819277
96 YLC 0.547009 0.823529
97 YLB 0.547009 0.804598
98 ALF ADP 0.543689 0.875
99 ADP ALF 0.543689 0.875
100 DND 0.543103 0.910256
101 6V0 0.543103 0.853659
102 NAX 0.543103 0.833333
103 NXX 0.543103 0.910256
104 BIS 0.541284 0.8875
105 9ZD 0.537736 0.864198
106 9ZA 0.537736 0.864198
107 APC MG 0.534653 0.848101
108 YLA 0.533333 0.804598
109 TYR AMP 0.530973 0.875
110 4UW 0.529915 0.865854
111 TXD 0.529915 0.864198
112 AYB 0.528926 0.795455
113 9K8 0.527273 0.8
114 G3A 0.526316 0.876543
115 TXE 0.525424 0.864198
116 ADP VO4 0.52381 0.860759
117 VO4 ADP 0.52381 0.860759
118 25L 0.522523 0.884615
119 MYR AMP 0.522523 0.802326
120 ARG AMP 0.521739 0.793103
121 G5P 0.521739 0.876543
122 NAD 0.520325 0.909091
123 AMP DBH 0.517544 0.873418
124 NAI 0.516949 0.864198
125 CNA 0.516393 0.886076
126 LMS 0.515789 0.770115
127 MAP 0.514019 0.829268
128 A3D 0.512 0.897436
129 ADP BMA 0.509091 0.873418
130 AFH 0.508621 0.936709
131 48N 0.508475 0.853659
132 AOC 0.505155 0.759494
133 A A 0.504505 0.871795
134 GTA 0.504274 0.845238
135 BT5 0.504 0.795455
136 DZD 0.504 0.843373
137 YLY 0.5 0.795455
138 G5A 0.5 0.747253
139 F2R 0.5 0.804598
140 5AS 0.5 0.728261
141 OMR 0.5 0.813953
142 NAJ PZO 0.496063 0.831325
143 AMP NAD 0.496 0.909091
144 T5A 0.495935 0.804598
145 LPA AMP 0.495798 0.802326
146 GA7 0.495726 0.839506
147 SSA 0.495327 0.747253
148 UP5 0.491667 0.875
149 52H 0.490741 0.747253
150 N0B 0.48855 0.825581
151 80F 0.488189 0.825581
152 AHZ 0.487395 0.823529
153 ATP A A A 0.486957 0.883117
154 ATP A 0.486957 0.883117
155 JB6 0.486726 0.841463
156 NVA LMS 0.486486 0.723404
157 TSB 0.486239 0.764045
158 53H 0.486239 0.747253
159 A5A 0.485981 0.772727
160 ADJ 0.483871 0.813953
161 4TC 0.483607 0.853659
162 UPA 0.483607 0.864198
163 AP0 0.483607 0.831325
164 5CD 0.483516 0.766234
165 ADN 0.483146 0.75641
166 RAB 0.483146 0.75641
167 XYA 0.483146 0.75641
168 7MD 0.483051 0.823529
169 B1U 0.482759 0.744681
170 2A5 0.480769 0.804878
171 TAD 0.478992 0.821429
172 DSZ 0.477477 0.766667
173 ZID 0.477273 0.922078
174 VMS 0.477064 0.755556
175 54H 0.477064 0.755556
176 PAP 0.47619 0.858974
177 ATR 0.47619 0.846154
178 AF3 ADP 3PG 0.47541 0.888889
179 A3P 0.475248 0.87013
180 NAE 0.473282 0.898734
181 5CA 0.472727 0.747253
182 8X1 0.472727 0.723404
183 5N5 0.472527 0.734177
184 COD 0.472441 0.758242
185 YSA 0.470085 0.766667
186 NAQ 0.469697 0.876543
187 A4P 0.467742 0.786517
188 A4D 0.467391 0.734177
189 P5A 0.464912 0.715789
190 KAA 0.464912 0.723404
191 GSU 0.464912 0.766667
192 6RE 0.464646 0.686047
193 NSS 0.464286 0.747253
194 LSS 0.464286 0.731183
195 A2R 0.463636 0.884615
196 DTA 0.463158 0.75
197 PPS 0.462963 0.770115
198 8PZ 0.461538 0.766667
199 ITT 0.461538 0.822785
200 BTX 0.460938 0.784091
201 A2P 0.460784 0.857143
202 139 0.460317 0.833333
203 EAD 0.459259 0.833333
204 3AM 0.459184 0.833333
205 KOY 0.459016 0.833333
206 AR6 AR6 0.458333 0.896104
207 JSQ 0.457944 0.923077
208 HFD 0.457944 0.923077
209 H1Q 0.457143 0.835443
210 NDE 0.456522 0.910256
211 LEU LMS 0.45614 0.723404
212 J7C 0.455446 0.694118
213 SMM 0.454545 0.677778
214 4YB 0.454545 0.788889
215 7D5 0.453608 0.790123
216 EP4 0.452632 0.698795
217 7D3 0.45098 0.792683
218 6AD 0.449541 0.8
219 3DH 0.44898 0.716049
220 SA8 0.448598 0.697674
221 7MC 0.448 0.804598
222 M2T 0.447917 0.682353
223 NAJ PYZ 0.447761 0.857143
224 7D4 0.447619 0.792683
225 P1H 0.446043 0.813953
226 5X8 0.443396 0.75
227 SFG 0.443396 0.7375
228 MTA 0.443299 0.716049
229 WSA 0.44 0.775281
230 FB0 0.439716 0.734043
231 NDC 0.439716 0.876543
232 A G 0.438462 0.864198
233 4TA 0.438462 0.793103
234 G A A A 0.438462 0.853659
235 GJV 0.436893 0.678161
236 EEM 0.436364 0.681818
237 A5D 0.435185 0.75
238 U A G G 0.435115 0.864198
239 ARU 0.434783 0.8
240 2AM 0.434343 0.822785
241 MAO 0.432692 0.707865
242 FNK 0.432432 0.771739
243 SAH 0.431193 0.731707
244 SAI 0.431193 0.722892
245 NA7 0.431034 0.839506
246 NJP 0.430769 0.875
247 DAT 0.429907 0.792683
248 AVV 0.429825 0.9
249 U A 0.428571 0.864198
250 649 0.428571 0.734043
251 0WD 0.427481 0.853659
252 J4G 0.42735 0.875
253 DTP 0.427273 0.792683
254 V3L 0.427273 0.896104
255 SAM 0.427273 0.681818
256 3AT 0.427273 0.848101
257 A3N 0.427184 0.707317
258 IMO 0.427184 0.833333
259 NPW 0.426357 0.823529
260 7C5 0.42623 0.825
261 ZAS 0.425743 0.710843
262 8Q2 0.425197 0.741935
263 9JJ 0.424837 0.91358
264 NAP 0.423358 0.897436
265 6MZ 0.423077 0.835443
266 S4M 0.423077 0.623656
267 MHZ 0.420561 0.652174
268 KB1 0.420168 0.792683
269 AV2 0.419643 0.802469
270 A6D 0.418803 0.693182
271 DSH 0.417476 0.674419
272 A3G 0.417476 0.740741
273 NA0 0.417266 0.886076
274 NHD 0.416667 0.884615
275 S7M 0.415929 0.681818
276 F2N 0.414013 0.78022
277 0UM 0.413793 0.689655
278 OZP 0.412698 0.738095
279 NO7 0.412281 0.817073
280 NZQ 0.412214 0.843373
281 TXP 0.412214 0.853659
282 ANZ 0.41129 0.851852
283 A7D 0.411215 0.719512
284 6FA 0.410959 0.825581
285 NFD 0.410448 0.961039
286 TAP 0.410072 0.841463
287 C2R 0.41 0.858974
288 AMZ 0.41 0.846154
289 LQJ 0.409836 0.871795
290 NVA 2AD 0.409091 0.705882
291 ODP 0.409091 0.843373
292 OVE 0.407767 0.792683
293 SLU 0.407407 0.758242
294 2SA 0.40708 0.8625
295 K15 0.40678 0.674157
296 V1N 0.406504 0.896104
297 GEK 0.405172 0.72619
298 NDP 0.40458 0.853659
299 FDA 0.40411 0.797753
300 62F 0.403974 0.823529
301 D5M 0.403846 0.790123
302 N5O 0.403846 0.707317
303 NEC 0.403846 0.691358
304 DA 0.403846 0.790123
305 6IA 0.401786 0.758621
306 APU 0.4 0.851852
307 Z5A 0.4 0.766667
308 A U 0.4 0.851852
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: 2
This union binding pocket(no: 1) in the query (biounit: 5oe4.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2D1S SLU 24.3243
2 4RLQ 3SK 49.14
Pocket No.: 2; Query (leader) PDB : 5OE4; Ligand: 3UK; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 5oe4.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2V7B BEZ 46.1916
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