Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3UK A:900;
B:900;
Valid;
Valid;
none;
none;
submit data
466.342 C17 H19 N6 O8 P c1ccc...
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: 3UK; Similar ligands found: 281
No: Ligand ECFP6 Tc MDL keys Tc
1 3UK 1 1
2 OOB 0.747253 0.986111
3 9SN 0.729167 0.947368
4 CA0 0.72093 0.945946
5 00A 0.694737 0.934211
6 A2D 0.682353 0.945205
7 DLL 0.677083 0.986111
8 5AL 0.673913 0.958904
9 BA3 0.666667 0.945205
10 SRP 0.659574 0.933333
11 ADP 0.659091 0.918919
12 AP5 0.659091 0.945205
13 B4P 0.659091 0.945205
14 AN2 0.651685 0.906667
15 AMP 0.647059 0.917808
16 A 0.647059 0.917808
17 PR8 0.646465 0.875
18 LAD 0.646465 0.886076
19 M33 0.644444 0.906667
20 ADX 0.644444 0.829268
21 AD9 0.641304 0.894737
22 8QN 0.639175 0.958904
23 ATP 0.637363 0.918919
24 ACP 0.637363 0.894737
25 50T 0.637363 0.881579
26 FA5 0.637255 0.959459
27 PAJ 0.632653 0.886076
28 4AD 0.632653 0.921053
29 AMO 0.632653 0.933333
30 5FA 0.630435 0.918919
31 AQP 0.630435 0.918919
32 AR6 0.630435 0.945205
33 APR 0.630435 0.945205
34 PRX 0.630435 0.87013
35 WAQ 0.63 0.909091
36 ABM 0.625 0.893333
37 1ZZ 0.623762 0.864198
38 ME8 0.623762 0.864198
39 AGS 0.623656 0.871795
40 SAP 0.623656 0.871795
41 AMP MG 0.613636 0.868421
42 AP2 0.611111 0.883117
43 A12 0.611111 0.883117
44 ACQ 0.610526 0.894737
45 ANP 0.610526 0.894737
46 NB8 0.607843 0.897436
47 PTJ 0.607843 0.897436
48 TXA 0.607843 0.933333
49 YAP 0.605769 0.946667
50 SRA 0.602273 0.87013
51 ADQ 0.6 0.945946
52 ATF 0.597938 0.883117
53 4UV 0.59434 0.946667
54 AHX 0.594059 0.873418
55 GAP 0.59375 0.92
56 FYA 0.592233 0.906667
57 AU1 0.591398 0.894737
58 OAD 0.588235 0.945946
59 LAQ 0.587156 0.864198
60 TYM 0.585586 0.959459
61 SON 0.580645 0.933333
62 DAL AMP 0.58 0.932432
63 A22 0.58 0.932432
64 M24 0.579832 0.923077
65 APC 0.578947 0.883117
66 TAT 0.57732 0.883117
67 3OD 0.576923 0.945946
68 ADP MG 0.574468 0.881579
69 5SV 0.574257 0.82716
70 25A 0.574257 0.945205
71 ADV 0.572917 0.907895
72 RBY 0.572917 0.907895
73 XAH 0.570093 0.841463
74 4UU 0.568807 0.946667
75 A1R 0.568627 0.860759
76 ADP BEF 0.568421 0.858974
77 BEF ADP 0.568421 0.858974
78 YLP 0.567568 0.843373
79 NAX 0.5625 0.875
80 ADP PO3 0.556701 0.917808
81 IOT 0.556522 0.833333
82 YLC 0.552632 0.864198
83 YLB 0.552632 0.843373
84 ATP MG 0.55102 0.881579
85 NXX 0.548673 0.959459
86 4UW 0.548673 0.910256
87 DND 0.548673 0.959459
88 BIS 0.54717 0.860759
89 25L 0.542056 0.932432
90 YLA 0.538462 0.843373
91 GTA 0.535714 0.8875
92 NAI 0.535088 0.909091
93 ADP ALF 0.534653 0.848101
94 ALF ADP 0.534653 0.848101
95 MAP 0.533981 0.871795
96 AYB 0.533898 0.833333
97 G3A 0.531532 0.922078
98 TXE 0.530435 0.909091
99 VO4 ADP 0.529412 0.906667
100 ADP VO4 0.529412 0.906667
101 ANP MG 0.529412 0.871795
102 MYR AMP 0.527778 0.841463
103 TYR AMP 0.527273 0.933333
104 AOC 0.526882 0.8
105 AFH 0.526786 0.886076
106 G5P 0.526786 0.922078
107 48N 0.526316 0.897436
108 AMP DBH 0.522523 0.92
109 4YB 0.522124 0.825581
110 6V0 0.521739 0.897436
111 TXD 0.521739 0.909091
112 CNA 0.521008 0.933333
113 5AS 0.520833 0.761364
114 BT5 0.520661 0.833333
115 G5A 0.52 0.781609
116 OMR 0.517241 0.853659
117 YLY 0.516129 0.833333
118 SSA 0.514563 0.781609
119 ADP BMA 0.514019 0.92
120 NAD 0.512397 0.958904
121 A A 0.509259 0.918919
122 XYA 0.505882 0.797297
123 RAB 0.505882 0.797297
124 ADN 0.505882 0.797297
125 5CD 0.505747 0.783784
126 A5A 0.504854 0.809524
127 TSB 0.504762 0.8
128 ARG AMP 0.504348 0.831325
129 A3D 0.504065 0.945946
130 N0B 0.503937 0.865854
131 T5A 0.5 0.843373
132 LPA AMP 0.5 0.841463
133 DTA 0.5 0.789474
134 DZD 0.495935 0.886076
135 A4P 0.495798 0.823529
136 UP5 0.495726 0.921053
137 TAD 0.495652 0.8625
138 VMS 0.495238 0.790698
139 52H 0.495238 0.781609
140 54H 0.495238 0.790698
141 PAP 0.49505 0.905405
142 A3P 0.494845 0.917808
143 5N5 0.494253 0.773333
144 ZID 0.492188 0.972603
145 LA8 ALF 3PG 0.491525 0.8625
146 ALF ADP 3PG 0.491525 0.8625
147 AHZ 0.491379 0.864198
148 ATP A A A 0.491071 0.931507
149 JB6 0.490909 0.884615
150 53H 0.490566 0.781609
151 5CA 0.490566 0.781609
152 A4D 0.488636 0.773333
153 NAE 0.488189 0.946667
154 COD 0.487805 0.793103
155 139 0.487603 0.875
156 UPA 0.487395 0.909091
157 4TC 0.487395 0.897436
158 AP0 0.487395 0.873418
159 7MD 0.486957 0.864198
160 2A5 0.485149 0.846154
161 NAQ 0.484375 0.922078
162 P5A 0.481818 0.747253
163 KAA 0.481818 0.755556
164 NSS 0.481481 0.781609
165 DSZ 0.481481 0.802326
166 LSS 0.481481 0.764045
167 PPS 0.480769 0.807229
168 ATR 0.480392 0.891892
169 A5D 0.480392 0.789474
170 3AM 0.478723 0.878378
171 NVA LMS 0.477064 0.764045
172 ADJ 0.47541 0.853659
173 J7C 0.474227 0.728395
174 AR6 AR6 0.474138 0.945205
175 YSA 0.473684 0.802326
176 7D5 0.473118 0.831169
177 LEU LMS 0.472727 0.764045
178 EP4 0.472527 0.734177
179 7D3 0.469388 0.833333
180 6RE 0.46875 0.719512
181 GSU 0.468468 0.802326
182 3DH 0.468085 0.753247
183 NAD IBO 0.467742 0.896104
184 M2T 0.467391 0.716049
185 A2R 0.46729 0.932432
186 WSA 0.466667 0.811765
187 AF3 ADP 3PG 0.466667 0.8625
188 6AD 0.466667 0.839506
189 ITT 0.465347 0.866667
190 7D4 0.465347 0.833333
191 A2P 0.464646 0.90411
192 NAJ PZO 0.464567 0.873418
193 BTX 0.464 0.821429
194 NDC 0.463235 0.922078
195 7MC 0.46281 0.843373
196 MTA 0.462366 0.753247
197 EAD 0.462121 0.875
198 5X8 0.460784 0.789474
199 NDE 0.459259 0.959459
200 AMP NAD 0.458015 0.933333
201 V3L 0.457143 0.945205
202 649 0.454545 0.766667
203 SA8 0.451923 0.731707
204 NAJ PYZ 0.450382 0.875
205 MAO 0.45 0.741176
206 P1H 0.448529 0.853659
207 SFG 0.446602 0.776316
208 A6D 0.446429 0.72619
209 SMM 0.444444 0.709302
210 A3N 0.444444 0.74359
211 IMO 0.444444 0.878378
212 ZAS 0.443299 0.746835
213 FB0 0.442029 0.766667
214 0WD 0.440945 0.897436
215 G A A A 0.440945 0.897436
216 7C5 0.440678 0.868421
217 GJV 0.44 0.710843
218 S4M 0.44 0.651685
219 NPW 0.44 0.864198
220 COW 0.439716 0.797753
221 EEM 0.439252 0.714286
222 ARU 0.4375 0.795181
223 N6P 0.4375 0.890411
224 2AM 0.4375 0.866667
225 NEC 0.434343 0.727273
226 DSH 0.434343 0.707317
227 A3G 0.434343 0.779221
228 SAH 0.433962 0.769231
229 SAI 0.433962 0.759494
230 NA7 0.433628 0.883117
231 V1N 0.432203 0.945205
232 SAM 0.429907 0.714286
233 3AT 0.429907 0.893333
234 4TA 0.429688 0.831325
235 U A G G 0.426357 0.909091
236 AAT 0.425926 0.690476
237 OVE 0.424242 0.833333
238 MHZ 0.423077 0.681818
239 2SA 0.422018 0.907895
240 AV2 0.422018 0.844156
241 ODP 0.421875 0.886076
242 NJP 0.421875 0.921053
243 AVV 0.419643 0.85
244 DAT 0.419048 0.833333
245 S7M 0.418182 0.714286
246 NDP 0.417323 0.897436
247 DCA 0.416667 0.784091
248 DTP 0.416667 0.833333
249 0UM 0.415929 0.722892
250 5AD 0.41573 0.726027
251 F2N 0.415584 0.816092
252 FNK 0.414966 0.806818
253 A3S 0.413462 0.789474
254 A7D 0.413462 0.75641
255 6FA 0.412587 0.865854
256 C2R 0.412371 0.905405
257 AMZ 0.412371 0.891892
258 62X 0.412281 0.689655
259 NAD BBN 0.410959 0.865854
260 GGZ 0.410714 0.783133
261 PGS 0.409524 0.814815
262 SLU 0.409091 0.793103
263 K15 0.408696 0.705882
264 A A A 0.408696 0.881579
265 71V 0.407767 0.8375
266 XNP 0.407692 0.851852
267 6C6 0.407407 0.835443
268 GEK 0.40708 0.7625
269 6K6 0.40708 0.88
270 DA 0.405941 0.831169
271 D5M 0.405941 0.831169
272 A3T 0.40566 0.8
273 FDA 0.405594 0.835294
274 NAD CJ3 0.405405 0.835294
275 NAP 0.404412 0.945946
276 6IA 0.40367 0.795181
277 TXP 0.403101 0.897436
278 NZQ 0.403101 0.886076
279 P5F 0.402597 0.847059
280 Z5A 0.40146 0.802326
281 7DD 0.4 0.905405
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
Feedback