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 V. 18 2045 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;
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466.342 C17 H19 N6 O8 P c1ccc...
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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: 3UK; Similar ligands found: 336
No: Ligand ECFP6 Tc MDL keys Tc
1 3UK 1 1
2 B5V 0.811111 0.986301
3 OOB 0.747253 0.986111
4 9SN 0.729167 0.947368
5 CA0 0.72093 0.945946
6 KG4 0.712644 0.945946
7 B5Y 0.704082 0.972973
8 00A 0.694737 0.934211
9 8LE 0.692308 0.921053
10 B5M 0.686869 0.972973
11 A2D 0.682353 0.945205
12 DLL 0.677083 0.986111
13 5AL 0.673913 0.958904
14 BA3 0.666667 0.945205
15 8LQ 0.663158 0.933333
16 SRP 0.659574 0.933333
17 8LH 0.659574 0.933333
18 AP5 0.659091 0.945205
19 B4P 0.659091 0.945205
20 ADP 0.659091 0.918919
21 AN2 0.651685 0.906667
22 AT4 0.651685 0.883117
23 AMP 0.647059 0.917808
24 A 0.647059 0.917808
25 PR8 0.646465 0.875
26 LAD 0.646465 0.886076
27 QA7 0.645833 0.921053
28 M33 0.644444 0.906667
29 ADX 0.644444 0.829268
30 AD9 0.641304 0.894737
31 8QN 0.639175 0.958904
32 50T 0.637363 0.881579
33 ATP 0.637363 0.918919
34 ACP 0.637363 0.894737
35 HEJ 0.637363 0.918919
36 FA5 0.637255 0.959459
37 4AD 0.632653 0.921053
38 AMO 0.632653 0.933333
39 PAJ 0.632653 0.886076
40 PRX 0.630435 0.87013
41 AR6 0.630435 0.945205
42 5FA 0.630435 0.918919
43 APR 0.630435 0.945205
44 AQP 0.630435 0.918919
45 WAQ 0.63 0.909091
46 45A 0.625 0.893333
47 ABM 0.625 0.893333
48 ME8 0.623762 0.864198
49 1ZZ 0.623762 0.864198
50 AGS 0.623656 0.871795
51 AMP MG 0.62069 0.90411
52 AP2 0.611111 0.883117
53 A12 0.611111 0.883117
54 ACQ 0.610526 0.894737
55 ANP 0.610526 0.894737
56 TXA 0.607843 0.933333
57 PTJ 0.607843 0.897436
58 NB8 0.607843 0.897436
59 SRA 0.602273 0.87013
60 ADQ 0.6 0.945946
61 ATF 0.597938 0.883117
62 4UV 0.59434 0.946667
63 AHX 0.594059 0.873418
64 GAP 0.59375 0.92
65 FYA 0.592233 0.906667
66 6YZ 0.591837 0.894737
67 AU1 0.591398 0.894737
68 OZV 0.59 0.918919
69 OAD 0.588235 0.945946
70 V2G 0.587629 0.897436
71 LAQ 0.587156 0.864198
72 HQG 0.585859 0.932432
73 TYM 0.585586 0.959459
74 A3R 0.584158 0.860759
75 ADP BEF 0.580645 0.917808
76 ADP MG 0.580645 0.917808
77 SON 0.580645 0.933333
78 A22 0.58 0.932432
79 M24 0.579832 0.923077
80 APC 0.578947 0.883117
81 DQV 0.577982 0.958904
82 T99 0.57732 0.883117
83 TAT 0.57732 0.883117
84 3OD 0.576923 0.945946
85 5SV 0.574257 0.82716
86 25A 0.574257 0.945205
87 RBY 0.572917 0.907895
88 ADV 0.572917 0.907895
89 9X8 0.572816 0.896104
90 XAH 0.570093 0.841463
91 4UU 0.568807 0.946667
92 A1R 0.568627 0.860759
93 YLP 0.567568 0.843373
94 DAL AMP 0.564356 0.932432
95 JNT 0.563107 0.894737
96 NAX 0.5625 0.875
97 QXP 0.558824 0.788235
98 9ZD 0.558824 0.909091
99 9ZA 0.558824 0.909091
100 APC MG 0.556701 0.893333
101 ATP MG 0.556701 0.917808
102 ADP PO3 0.556701 0.917808
103 IOT 0.556522 0.833333
104 YLC 0.552632 0.864198
105 YLB 0.552632 0.843373
106 BEF ADP 0.55102 0.893333
107 DND 0.548673 0.959459
108 4UW 0.548673 0.910256
109 BIS 0.54717 0.860759
110 25L 0.542056 0.932432
111 LMS 0.538462 0.807229
112 YLA 0.538462 0.843373
113 GTA 0.535714 0.8875
114 NAI 0.535088 0.909091
115 VO4 ADP 0.534653 0.894737
116 ALF ADP 0.534653 0.848101
117 ANP MG 0.534653 0.906667
118 MAP 0.533981 0.871795
119 AYB 0.533898 0.833333
120 KMQ 0.53211 0.907895
121 G3A 0.531532 0.922078
122 TXE 0.530435 0.909091
123 MYR AMP 0.527778 0.841463
124 B1U 0.527273 0.777778
125 AOC 0.526882 0.8
126 GA7 0.526786 0.883117
127 G5P 0.526786 0.922078
128 AFH 0.526786 0.886076
129 48N 0.526316 0.897436
130 L3W 0.525862 0.907895
131 AMP DBH 0.522523 0.92
132 4YB 0.522124 0.825581
133 TXD 0.521739 0.909091
134 6V0 0.521739 0.897436
135 CNA 0.521008 0.933333
136 5AS 0.520833 0.761364
137 BT5 0.520661 0.833333
138 G5A 0.52 0.781609
139 OMR 0.517241 0.853659
140 YLY 0.516129 0.833333
141 SSA 0.514563 0.781609
142 ADP BMA 0.514019 0.92
143 KOY 0.513043 0.878378
144 NAD 0.512397 0.958904
145 D4F 0.512 0.8875
146 RAB 0.505882 0.797297
147 XYA 0.505882 0.797297
148 ADN 0.505882 0.797297
149 5CD 0.505747 0.783784
150 A5A 0.504854 0.809524
151 TSB 0.504762 0.8
152 9K8 0.504587 0.775281
153 A3D 0.504065 0.945946
154 N0B 0.503937 0.865854
155 ARG AMP 0.5 0.831325
156 DTA 0.5 0.789474
157 T5A 0.5 0.843373
158 LPA AMP 0.5 0.841463
159 DZD 0.495935 0.886076
160 A4P 0.495798 0.823529
161 UP5 0.495726 0.921053
162 TAD 0.495652 0.8625
163 52H 0.495238 0.781609
164 54H 0.495238 0.790698
165 VMS 0.495238 0.790698
166 PAP 0.49505 0.905405
167 A3P 0.494845 0.917808
168 5N5 0.494253 0.773333
169 ZID 0.492188 0.972603
170 F2R 0.491803 0.843373
171 ALF ADP 3PG 0.491525 0.8625
172 AHZ 0.491379 0.864198
173 ATP A 0.491071 0.931507
174 ATP A A A 0.491071 0.931507
175 8PZ 0.491071 0.802326
176 JB6 0.490909 0.884615
177 NVA LMS 0.490741 0.755556
178 8X1 0.490566 0.755556
179 5CA 0.490566 0.781609
180 53H 0.490566 0.781609
181 A4D 0.488636 0.773333
182 NAE 0.488189 0.946667
183 AMP NAD 0.487805 0.958904
184 COD 0.487805 0.793103
185 139 0.487603 0.875
186 UPA 0.487395 0.909091
187 4TC 0.487395 0.897436
188 AP0 0.487395 0.873418
189 NAD TDB 0.487395 0.945205
190 NAD IBO 0.487395 0.945205
191 7MD 0.486957 0.864198
192 2A5 0.485149 0.846154
193 NAQ 0.484375 0.922078
194 KAA 0.481818 0.755556
195 P5A 0.481818 0.747253
196 NSS 0.481481 0.781609
197 LSS 0.481481 0.764045
198 DSZ 0.481481 0.802326
199 PPS 0.480769 0.807229
200 ATR 0.480392 0.891892
201 A5D 0.480392 0.789474
202 80F 0.48 0.865854
203 3AM 0.478723 0.878378
204 ADJ 0.47541 0.853659
205 H1Q 0.475248 0.88
206 J7C 0.474227 0.728395
207 AR6 AR6 0.474138 0.945205
208 YSA 0.473684 0.802326
209 7D5 0.473118 0.831169
210 LEU LMS 0.472727 0.752809
211 EP4 0.472527 0.734177
212 7D3 0.469388 0.833333
213 6RE 0.46875 0.719512
214 GSU 0.468468 0.802326
215 3DH 0.468085 0.753247
216 M2T 0.467391 0.716049
217 A2R 0.46729 0.932432
218 AF3 ADP 3PG 0.466667 0.8625
219 WSA 0.466667 0.811765
220 6AD 0.466667 0.839506
221 7D4 0.465347 0.833333
222 ITT 0.465347 0.866667
223 A2P 0.464646 0.90411
224 NAJ PZO 0.464567 0.873418
225 BTX 0.464 0.821429
226 NDC 0.463235 0.922078
227 7MC 0.46281 0.843373
228 MTA 0.462366 0.753247
229 EAD 0.462121 0.875
230 5X8 0.460784 0.789474
231 QXG 0.459459 0.77907
232 NDE 0.459259 0.959459
233 V47 0.457944 0.835616
234 V3L 0.457143 0.945205
235 NWW 0.455556 0.739726
236 649 0.454545 0.766667
237 SA8 0.451923 0.731707
238 MAO 0.45 0.741176
239 P1H 0.448529 0.853659
240 HFD 0.447619 0.871795
241 JSQ 0.447619 0.871795
242 SFG 0.446602 0.776316
243 A6D 0.446429 0.72619
244 SMM 0.444444 0.709302
245 IMO 0.444444 0.878378
246 A3N 0.444444 0.74359
247 ZAS 0.443299 0.746835
248 R2V 0.442478 0.767442
249 FB0 0.442029 0.766667
250 0WD 0.440945 0.897436
251 7C5 0.440678 0.868421
252 6MZ 0.44 0.88
253 GJV 0.44 0.710843
254 S4M 0.44 0.651685
255 NPW 0.44 0.864198
256 COW 0.439716 0.797753
257 NAJ PYZ 0.439394 0.831325
258 EEM 0.439252 0.714286
259 2AM 0.4375 0.866667
260 ARU 0.4375 0.795181
261 N6P 0.4375 0.890411
262 38V 0.43609 0.8875
263 NEC 0.434343 0.727273
264 A3G 0.434343 0.779221
265 DSH 0.434343 0.707317
266 O02 0.433962 0.85
267 SAH 0.433962 0.769231
268 SAI 0.433962 0.759494
269 NA7 0.433628 0.883117
270 CUU 0.432692 0.893333
271 V1N 0.432203 0.945205
272 SAM 0.429907 0.714286
273 3AT 0.429907 0.893333
274 J4G 0.429825 0.921053
275 4TA 0.429688 0.831325
276 8Q2 0.427419 0.775281
277 K3K 0.42735 0.805195
278 NO7 0.427273 0.858974
279 OZP 0.42623 0.775
280 K2R 0.426087 0.906667
281 AAT 0.425926 0.690476
282 OVE 0.424242 0.833333
283 LQJ 0.423729 0.918919
284 MHZ 0.423077 0.681818
285 NWQ 0.42268 0.72
286 AV2 0.422018 0.844156
287 2SA 0.422018 0.907895
288 ODP 0.421875 0.886076
289 NJP 0.421875 0.921053
290 KXW 0.421488 0.753086
291 K3E 0.420168 0.794872
292 AVV 0.419643 0.85
293 DAT 0.419048 0.833333
294 S7M 0.418182 0.714286
295 NDP 0.417323 0.897436
296 DCA 0.416667 0.784091
297 DTP 0.416667 0.833333
298 0UM 0.415929 0.722892
299 5AD 0.41573 0.726027
300 F2N 0.415584 0.816092
301 FNK 0.414966 0.806818
302 A3S 0.413462 0.789474
303 A7D 0.413462 0.75641
304 6FA 0.412587 0.865854
305 C2R 0.412371 0.905405
306 AMZ 0.412371 0.891892
307 62X 0.412281 0.689655
308 NAD BBN 0.410959 0.865854
309 KY2 0.410714 0.694118
310 GGZ 0.410714 0.783133
311 KY5 0.410256 0.728395
312 PGS 0.409524 0.814815
313 SLU 0.409091 0.793103
314 K15 0.408696 0.705882
315 9JJ 0.407895 0.8875
316 71V 0.407767 0.8375
317 XNP 0.407692 0.851852
318 6C6 0.407407 0.835443
319 6K6 0.40708 0.88
320 GEK 0.40708 0.7625
321 N5O 0.405941 0.74359
322 DA 0.405941 0.831169
323 D5M 0.405941 0.831169
324 A3T 0.40566 0.8
325 FDA 0.405594 0.835294
326 NAD CJ3 0.405405 0.835294
327 F0P 0.404762 0.775
328 NAP 0.404412 0.945946
329 6IA 0.40367 0.795181
330 KYB 0.403509 0.694118
331 NZQ 0.403101 0.886076
332 TXP 0.403101 0.897436
333 P5F 0.402597 0.847059
334 Z5A 0.40146 0.802326
335 KYE 0.4 0.717647
336 7DD 0.4 0.905405
Similar Ligands (3D)
Ligand no: 1; Ligand: 3UK; 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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