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 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 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: 273
No: Ligand ECFP6 Tc MDL keys Tc
1 9SN 1 1
2 3UK 0.729167 0.947368
3 OOB 0.697917 0.934211
4 CA0 0.688889 0.897436
5 00A 0.666667 0.961039
6 A2D 0.651685 0.896104
7 5AL 0.645833 0.909091
8 BA3 0.637363 0.896104
9 DLL 0.633663 0.934211
10 SRP 0.632653 0.886076
11 ADP 0.630435 0.871795
12 AP5 0.630435 0.896104
13 B4P 0.630435 0.896104
14 AN2 0.623656 0.860759
15 PRX 0.621053 0.82716
16 AMP 0.617977 0.87013
17 A 0.617977 0.87013
18 M33 0.617021 0.860759
19 ADX 0.617021 0.790698
20 AD9 0.614583 0.85
21 8QN 0.613861 0.909091
22 M24 0.613445 0.974359
23 ACP 0.610526 0.85
24 ATP 0.610526 0.871795
25 50T 0.610526 0.8375
26 AMO 0.607843 0.886076
27 4AD 0.607843 0.875
28 PAJ 0.607843 0.843373
29 ATF 0.606061 0.910256
30 WAQ 0.605769 0.864198
31 PR8 0.605769 0.833333
32 LAD 0.605769 0.843373
33 AR6 0.604167 0.896104
34 APR 0.604167 0.896104
35 5FA 0.604167 0.871795
36 AQP 0.604167 0.871795
37 ME8 0.6 0.823529
38 1ZZ 0.6 0.823529
39 YAP 0.598131 0.898734
40 FA5 0.598131 0.910256
41 AGS 0.597938 0.829268
42 SAP 0.597938 0.829268
43 ABM 0.597826 0.848101
44 AMP MG 0.586957 0.825
45 GAP 0.585859 0.873418
46 ANP 0.585859 0.85
47 ACQ 0.585859 0.85
48 AP2 0.585106 0.839506
49 A12 0.585106 0.839506
50 NB8 0.584906 0.853659
51 TXA 0.584906 0.886076
52 PTJ 0.584906 0.853659
53 4UU 0.576577 0.898734
54 SRA 0.576087 0.82716
55 A22 0.572816 0.884615
56 DAL AMP 0.572816 0.884615
57 AHX 0.571429 0.831325
58 FYA 0.570093 0.860759
59 5SV 0.567308 0.788235
60 ADP MG 0.56701 0.8375
61 AU1 0.56701 0.85
62 LAQ 0.566372 0.823529
63 OAD 0.566038 0.897436
64 ADQ 0.561905 0.897436
65 A1R 0.561905 0.819277
66 YLP 0.561404 0.804598
67 BEF ADP 0.561224 0.8625
68 ADP BEF 0.561224 0.8625
69 4UV 0.558559 0.898734
70 SON 0.556701 0.886076
71 APC 0.555556 0.839506
72 3OD 0.555556 0.897436
73 TAT 0.554455 0.839506
74 25A 0.552381 0.896104
75 TYM 0.551724 0.910256
76 IOT 0.550847 0.795455
77 ADV 0.55 0.8625
78 RBY 0.55 0.8625
79 ADP PO3 0.55 0.87013
80 XAH 0.54955 0.802326
81 YLB 0.547009 0.804598
82 YLC 0.547009 0.823529
83 ATP MG 0.544554 0.8375
84 ADP ALF 0.543689 0.875
85 ALF ADP 0.543689 0.875
86 DND 0.543103 0.910256
87 NAX 0.543103 0.833333
88 NXX 0.543103 0.910256
89 6V0 0.543103 0.853659
90 BIS 0.541284 0.8875
91 TYR AMP 0.535714 0.886076
92 YLA 0.533333 0.804598
93 4UW 0.529915 0.865854
94 TXD 0.529915 0.864198
95 AYB 0.528926 0.795455
96 G3A 0.526316 0.876543
97 ARG AMP 0.525862 0.793103
98 TXE 0.525424 0.864198
99 ADP VO4 0.52381 0.860759
100 ANP MG 0.52381 0.829268
101 VO4 ADP 0.52381 0.860759
102 MYR AMP 0.522523 0.802326
103 25L 0.522523 0.884615
104 G5P 0.521739 0.876543
105 NAD 0.520325 0.909091
106 AMP DBH 0.517544 0.873418
107 NAI 0.516949 0.864198
108 CNA 0.516393 0.886076
109 MAP 0.514019 0.829268
110 A3D 0.512 0.897436
111 ADP BMA 0.509091 0.873418
112 AFH 0.508621 0.936709
113 48N 0.508475 0.853659
114 AOC 0.505155 0.759494
115 A A 0.504505 0.871795
116 GTA 0.504274 0.845238
117 BT5 0.504 0.795455
118 DZD 0.504 0.843373
119 5AS 0.5 0.728261
120 G5A 0.5 0.747253
121 OMR 0.5 0.813953
122 YLY 0.5 0.795455
123 NAJ PZO 0.496063 0.831325
124 T5A 0.495935 0.804598
125 LPA AMP 0.495798 0.802326
126 SSA 0.495327 0.747253
127 UP5 0.491667 0.875
128 52H 0.490741 0.747253
129 N0B 0.48855 0.825581
130 LA8 ALF 3PG 0.487603 0.888889
131 ALF ADP 3PG 0.487603 0.888889
132 AHZ 0.487395 0.823529
133 ATP A A A 0.486957 0.883117
134 JB6 0.486726 0.841463
135 53H 0.486239 0.747253
136 TSB 0.486239 0.764045
137 A5A 0.485981 0.772727
138 ADJ 0.483871 0.813953
139 AP0 0.483607 0.831325
140 UPA 0.483607 0.864198
141 4TC 0.483607 0.853659
142 5CD 0.483516 0.766234
143 ADN 0.483146 0.75641
144 XYA 0.483146 0.75641
145 RAB 0.483146 0.75641
146 7MD 0.483051 0.823529
147 2A5 0.480769 0.804878
148 TAD 0.478992 0.821429
149 DSZ 0.477477 0.766667
150 ZID 0.477273 0.922078
151 54H 0.477064 0.755556
152 VMS 0.477064 0.755556
153 PAP 0.47619 0.858974
154 NAD IBO 0.47619 0.851852
155 ATR 0.47619 0.846154
156 AF3 ADP 3PG 0.47541 0.888889
157 A3P 0.475248 0.87013
158 NAE 0.473282 0.898734
159 NVA LMS 0.473214 0.731183
160 5CA 0.472727 0.747253
161 5N5 0.472527 0.734177
162 COD 0.472441 0.758242
163 YSA 0.470085 0.766667
164 NAQ 0.469697 0.876543
165 A4P 0.467742 0.786517
166 A4D 0.467391 0.734177
167 AMP NAD 0.466165 0.886076
168 P5A 0.464912 0.715789
169 KAA 0.464912 0.723404
170 GSU 0.464912 0.766667
171 6RE 0.464646 0.686047
172 NSS 0.464286 0.747253
173 LSS 0.464286 0.731183
174 A2R 0.463636 0.884615
175 DTA 0.463158 0.75
176 PPS 0.462963 0.770115
177 ITT 0.461538 0.822785
178 BTX 0.460938 0.784091
179 A2P 0.460784 0.857143
180 139 0.460317 0.833333
181 EAD 0.459259 0.833333
182 3AM 0.459184 0.833333
183 NAJ PYZ 0.458647 0.901235
184 AR6 AR6 0.458333 0.896104
185 NDE 0.456522 0.910256
186 LEU LMS 0.45614 0.731183
187 J7C 0.455446 0.694118
188 4YB 0.454545 0.788889
189 SMM 0.454545 0.677778
190 7D5 0.453608 0.790123
191 EP4 0.452632 0.698795
192 7D3 0.45098 0.792683
193 6AD 0.449541 0.8
194 3DH 0.44898 0.716049
195 SA8 0.448598 0.697674
196 7MC 0.448 0.804598
197 M2T 0.447917 0.682353
198 7D4 0.447619 0.792683
199 P1H 0.446043 0.813953
200 5X8 0.443396 0.75
201 SFG 0.443396 0.7375
202 MTA 0.443299 0.716049
203 WSA 0.44 0.775281
204 NDC 0.439716 0.876543
205 FB0 0.439716 0.734043
206 G A A A 0.438462 0.853659
207 4TA 0.438462 0.793103
208 GJV 0.436893 0.678161
209 EEM 0.436364 0.681818
210 A5D 0.435185 0.75
211 U A G G 0.435115 0.864198
212 ARU 0.434783 0.8
213 2AM 0.434343 0.822785
214 MAO 0.432692 0.707865
215 FNK 0.432432 0.771739
216 SAI 0.431193 0.722892
217 SAH 0.431193 0.731707
218 NA7 0.431034 0.839506
219 NJP 0.430769 0.875
220 DAT 0.429907 0.792683
221 AVV 0.429825 0.9
222 649 0.428571 0.734043
223 0WD 0.427481 0.853659
224 SAM 0.427273 0.681818
225 V3L 0.427273 0.896104
226 DTP 0.427273 0.792683
227 3AT 0.427273 0.848101
228 A3N 0.427184 0.707317
229 IMO 0.427184 0.833333
230 NPW 0.426357 0.823529
231 7C5 0.42623 0.825
232 ZAS 0.425743 0.710843
233 NAP 0.423358 0.897436
234 S4M 0.423077 0.623656
235 MHZ 0.420561 0.652174
236 KB1 0.420168 0.792683
237 AV2 0.419643 0.802469
238 A6D 0.418803 0.693182
239 A3G 0.417476 0.740741
240 DSH 0.417476 0.674419
241 NA0 0.417266 0.886076
242 NHD 0.416667 0.884615
243 S7M 0.415929 0.681818
244 F2N 0.414013 0.78022
245 0UM 0.413793 0.689655
246 TXP 0.412214 0.853659
247 NZQ 0.412214 0.843373
248 ANZ 0.41129 0.851852
249 A7D 0.411215 0.719512
250 6FA 0.410959 0.825581
251 NFD 0.410448 0.961039
252 TAP 0.410072 0.841463
253 C2R 0.41 0.858974
254 AMZ 0.41 0.846154
255 NAD BBN 0.409396 0.825581
256 ODP 0.409091 0.843373
257 OVE 0.407767 0.792683
258 SLU 0.407407 0.758242
259 2SA 0.40708 0.8625
260 K15 0.40678 0.674157
261 V1N 0.406504 0.896104
262 GEK 0.405172 0.72619
263 NDP 0.40458 0.853659
264 FDA 0.40411 0.797753
265 NAD CJ3 0.403974 0.797753
266 62F 0.403974 0.823529
267 NEC 0.403846 0.691358
268 D5M 0.403846 0.790123
269 DA 0.403846 0.790123
270 6IA 0.401786 0.758621
271 A U 0.4 0.851852
272 APU 0.4 0.851852
273 Z5A 0.4 0.766667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OE4; Ligand: 3UK; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 5oe4.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R75 PYR 0.003914 0.44698 1.2285
2 5KOD AMP 0.001217 0.40943 1.2285
3 4B2G V1N 0.004121 0.40875 1.4742
4 1OFD FMN 0.0136 0.40251 2.2113
5 1OFD AKG 0.01319 0.40089 2.2113
6 1USF FMN 0.002202 0.42832 2.80899
7 3E1T FAD 0.01301 0.4111 3.6855
8 1LDN NAD 0.0114 0.40135 5.6962
9 2Y4O DLL 0.0000000985 0.60532 11.5479
10 2Y4N DLL 0.000001863 0.56255 15.2334
11 2Y4N PAC 0.00005054 0.48669 15.2334
12 5HM3 649 0.00001965 0.45036 17.199
13 5D6J ATP 0.00001828 0.49397 17.6904
14 5EY9 5SV 0.0001297 0.47766 17.9361
15 1LOB MMA 0.01047 0.425 21.1538
16 4DG8 AMP 0.00001752 0.4824 23.3415
17 5MST FUM 0.0000003253 0.586 24.0786
18 5MST AMP 0.0000001881 0.5729 24.0786
19 2D1S SLU 0.00000000116 0.70366 24.3243
20 4R0M FA5 0.0000002575 0.59516 24.3243
21 3IES M24 0.000000005168 0.68466 25.7985
22 4OXI GAP 0.00000001233 0.63725 26.0442
23 5MSD BEZ 0.0000003422 0.57027 26.0442
24 5MSD AMP 0.0000003573 0.54746 26.0442
25 1AMU AMP 0.00000003878 0.58313 26.2877
26 3O84 HTJ 0.000008716 0.52761 26.7813
27 3E7W AMP 0.00004419 0.46128 28.9628
28 5C5H 4YB 0.0000007192 0.57606 29.8013
29 4GR5 APC 0.000001315 0.51974 34.398
30 1MDB AMP DBH 0.00000003062 0.61159 34.6437
31 3NYQ AMP 0.0000005678 0.59282 34.8894
32 3NYQ MCA 0.0000005137 0.59282 34.8894
33 4GXQ ATP 0.000001733 0.54774 34.8894
34 4FUT ATP 0.000005908 0.51949 34.8894
35 5BSR COA 0.0000001173 0.65542 35.1351
36 5BSR AMP 0.00000004628 0.65542 35.1351
37 5IE3 OXD 0.00000008601 0.62027 35.6265
38 5IE3 AMP 0.00000008601 0.62027 35.6265
39 4D57 ARG AMP 0.00000001859 0.66218 36.3636
40 3KXW 1ZZ 0.000000708 0.57636 36.3636
41 5X8G S0N 0.0000005443 0.61692 36.6093
42 5N9X 8QN 0.000000027 0.6261 39.0663
43 5N9X ATP 0.00000004559 0.61359 39.0663
44 1RY2 AMP 0.003224 0.44732 39.0663
45 3C5E ATP 0.00000004672 0.67016 39.5577
46 3CW9 AMP 0.0000003007 0.60113 40.2948
47 3DHV DAL AMP 0.000000057 0.60954 40.5405
48 1V25 ANP 0.00000001631 0.66265 41.5233
49 1PG4 COA 0.0000007414 0.42049 42.9975
50 1PG4 PRX 0.0000007414 0.42049 42.9975
51 2V7B BEZ 0.000000003222 0.50773 46.1916
52 4RLQ 3SK 0.00000000002035 0.55227 49.14
Pocket No.: 2; Query (leader) PDB : 5OE4; Ligand: 3UK; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 5oe4.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SJK LYS PRO VAL LEU ARG THR ALA 0.02935 0.40086 6.84211
2 5L2Z 70C 0.008966 0.40945 10.3448
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