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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: 287
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 00A 0.666667 0.961039
8 A2D 0.651685 0.896104
9 5AL 0.645833 0.909091
10 B5Y 0.644231 0.923077
11 BA3 0.637363 0.896104
12 DLL 0.633663 0.934211
13 SRP 0.632653 0.886076
14 AP5 0.630435 0.896104
15 B4P 0.630435 0.896104
16 ADP 0.630435 0.871795
17 AT4 0.623656 0.839506
18 AN2 0.623656 0.860759
19 PRX 0.621053 0.82716
20 AMP 0.617977 0.87013
21 A 0.617977 0.87013
22 M33 0.617021 0.860759
23 ADX 0.617021 0.790698
24 AD9 0.614583 0.85
25 8QN 0.613861 0.909091
26 M24 0.613445 0.974359
27 ACP 0.610526 0.85
28 HEJ 0.610526 0.871795
29 ATP 0.610526 0.871795
30 50T 0.610526 0.8375
31 AMO 0.607843 0.886076
32 4AD 0.607843 0.875
33 PAJ 0.607843 0.843373
34 ATF 0.606061 0.910256
35 PR8 0.605769 0.833333
36 LAD 0.605769 0.843373
37 WAQ 0.605769 0.864198
38 APR 0.604167 0.896104
39 5FA 0.604167 0.871795
40 AR6 0.604167 0.896104
41 AQP 0.604167 0.871795
42 ME8 0.6 0.823529
43 1ZZ 0.6 0.823529
44 YAP 0.598131 0.898734
45 FA5 0.598131 0.910256
46 AGS 0.597938 0.829268
47 SAP 0.597938 0.829268
48 ABM 0.597826 0.848101
49 ANP 0.585859 0.85
50 ACQ 0.585859 0.85
51 GAP 0.585859 0.873418
52 AP2 0.585106 0.839506
53 A12 0.585106 0.839506
54 NB8 0.584906 0.853659
55 PTJ 0.584906 0.853659
56 TXA 0.584906 0.886076
57 4UU 0.576577 0.898734
58 SRA 0.576087 0.82716
59 A22 0.572816 0.884615
60 AHX 0.571429 0.831325
61 DQV 0.571429 0.909091
62 FYA 0.570093 0.860759
63 6YZ 0.568627 0.85
64 5SV 0.567308 0.788235
65 AU1 0.56701 0.85
66 LAQ 0.566372 0.823529
67 OAD 0.566038 0.897436
68 9X8 0.566038 0.851852
69 A1R 0.561905 0.819277
70 ADQ 0.561905 0.897436
71 YLP 0.561404 0.804598
72 4UV 0.558559 0.898734
73 DAL AMP 0.557692 0.884615
74 SON 0.556701 0.886076
75 3OD 0.555556 0.897436
76 APC 0.555556 0.839506
77 TAT 0.554455 0.839506
78 T99 0.554455 0.839506
79 25A 0.552381 0.896104
80 TYM 0.551724 0.910256
81 IOT 0.550847 0.795455
82 ADP PO3 0.55 0.87013
83 ADV 0.55 0.8625
84 RBY 0.55 0.8625
85 XAH 0.54955 0.802326
86 A3R 0.54717 0.819277
87 YLB 0.547009 0.804598
88 YLC 0.547009 0.823529
89 ALF ADP 0.543689 0.875
90 ADP ALF 0.543689 0.875
91 DND 0.543103 0.910256
92 6V0 0.543103 0.853659
93 NAX 0.543103 0.833333
94 NXX 0.543103 0.910256
95 BIS 0.541284 0.8875
96 9ZD 0.537736 0.864198
97 9ZA 0.537736 0.864198
98 YLA 0.533333 0.804598
99 TYR AMP 0.530973 0.875
100 4UW 0.529915 0.865854
101 TXD 0.529915 0.864198
102 AYB 0.528926 0.795455
103 9K8 0.527273 0.8
104 G3A 0.526316 0.876543
105 TXE 0.525424 0.864198
106 ADP VO4 0.52381 0.860759
107 VO4 ADP 0.52381 0.860759
108 25L 0.522523 0.884615
109 MYR AMP 0.522523 0.802326
110 ARG AMP 0.521739 0.793103
111 G5P 0.521739 0.876543
112 NAD 0.520325 0.909091
113 AMP DBH 0.517544 0.873418
114 NAI 0.516949 0.864198
115 CNA 0.516393 0.886076
116 LMS 0.515789 0.770115
117 MAP 0.514019 0.829268
118 A3D 0.512 0.897436
119 ADP BMA 0.509091 0.873418
120 AFH 0.508621 0.936709
121 48N 0.508475 0.853659
122 AOC 0.505155 0.759494
123 A A 0.504505 0.871795
124 GTA 0.504274 0.845238
125 BT5 0.504 0.795455
126 DZD 0.504 0.843373
127 G5A 0.5 0.747253
128 5AS 0.5 0.728261
129 F2R 0.5 0.804598
130 OMR 0.5 0.813953
131 YLY 0.5 0.795455
132 NAJ PZO 0.496063 0.831325
133 AMP NAD 0.496 0.909091
134 T5A 0.495935 0.804598
135 LPA AMP 0.495798 0.802326
136 GA7 0.495726 0.839506
137 SSA 0.495327 0.747253
138 UP5 0.491667 0.875
139 52H 0.490741 0.747253
140 N0B 0.48855 0.825581
141 80F 0.488189 0.825581
142 AHZ 0.487395 0.823529
143 ATP A A A 0.486957 0.883117
144 JB6 0.486726 0.841463
145 NVA LMS 0.486486 0.723404
146 53H 0.486239 0.747253
147 TSB 0.486239 0.764045
148 A5A 0.485981 0.772727
149 ADJ 0.483871 0.813953
150 AP0 0.483607 0.831325
151 4TC 0.483607 0.853659
152 UPA 0.483607 0.864198
153 5CD 0.483516 0.766234
154 RAB 0.483146 0.75641
155 ADN 0.483146 0.75641
156 XYA 0.483146 0.75641
157 7MD 0.483051 0.823529
158 2A5 0.480769 0.804878
159 TAD 0.478992 0.821429
160 DSZ 0.477477 0.766667
161 ZID 0.477273 0.922078
162 54H 0.477064 0.755556
163 VMS 0.477064 0.755556
164 ATR 0.47619 0.846154
165 PAP 0.47619 0.858974
166 AF3 ADP 3PG 0.47541 0.888889
167 A3P 0.475248 0.87013
168 NAE 0.473282 0.898734
169 8X1 0.472727 0.723404
170 5CA 0.472727 0.747253
171 5N5 0.472527 0.734177
172 COD 0.472441 0.758242
173 YSA 0.470085 0.766667
174 NAQ 0.469697 0.876543
175 A4P 0.467742 0.786517
176 A4D 0.467391 0.734177
177 GSU 0.464912 0.766667
178 KAA 0.464912 0.723404
179 P5A 0.464912 0.715789
180 6RE 0.464646 0.686047
181 NSS 0.464286 0.747253
182 LSS 0.464286 0.731183
183 A2R 0.463636 0.884615
184 DTA 0.463158 0.75
185 PPS 0.462963 0.770115
186 ITT 0.461538 0.822785
187 8PZ 0.461538 0.766667
188 BTX 0.460938 0.784091
189 A2P 0.460784 0.857143
190 139 0.460317 0.833333
191 EAD 0.459259 0.833333
192 3AM 0.459184 0.833333
193 AR6 AR6 0.458333 0.896104
194 HFD 0.457944 0.923077
195 NDE 0.456522 0.910256
196 LEU LMS 0.45614 0.723404
197 J7C 0.455446 0.694118
198 4YB 0.454545 0.788889
199 SMM 0.454545 0.677778
200 7D5 0.453608 0.790123
201 EP4 0.452632 0.698795
202 7D3 0.45098 0.792683
203 6AD 0.449541 0.8
204 3DH 0.44898 0.716049
205 SA8 0.448598 0.697674
206 7MC 0.448 0.804598
207 M2T 0.447917 0.682353
208 NAJ PYZ 0.447761 0.857143
209 7D4 0.447619 0.792683
210 P1H 0.446043 0.813953
211 SFG 0.443396 0.7375
212 5X8 0.443396 0.75
213 MTA 0.443299 0.716049
214 WSA 0.44 0.775281
215 NDC 0.439716 0.876543
216 FB0 0.439716 0.734043
217 G A A A 0.438462 0.853659
218 A G 0.438462 0.864198
219 4TA 0.438462 0.793103
220 GJV 0.436893 0.678161
221 EEM 0.436364 0.681818
222 A5D 0.435185 0.75
223 U A G G 0.435115 0.864198
224 ARU 0.434783 0.8
225 2AM 0.434343 0.822785
226 MAO 0.432692 0.707865
227 FNK 0.432432 0.771739
228 SAI 0.431193 0.722892
229 SAH 0.431193 0.731707
230 NA7 0.431034 0.839506
231 NJP 0.430769 0.875
232 DAT 0.429907 0.792683
233 AVV 0.429825 0.9
234 649 0.428571 0.734043
235 U A 0.428571 0.864198
236 0WD 0.427481 0.853659
237 3AT 0.427273 0.848101
238 SAM 0.427273 0.681818
239 V3L 0.427273 0.896104
240 DTP 0.427273 0.792683
241 IMO 0.427184 0.833333
242 A3N 0.427184 0.707317
243 NPW 0.426357 0.823529
244 7C5 0.42623 0.825
245 ZAS 0.425743 0.710843
246 8Q2 0.425197 0.741935
247 9JJ 0.424837 0.91358
248 NAP 0.423358 0.897436
249 S4M 0.423077 0.623656
250 MHZ 0.420561 0.652174
251 KB1 0.420168 0.792683
252 AV2 0.419643 0.802469
253 A6D 0.418803 0.693182
254 A3G 0.417476 0.740741
255 DSH 0.417476 0.674419
256 NA0 0.417266 0.886076
257 NHD 0.416667 0.884615
258 S7M 0.415929 0.681818
259 F2N 0.414013 0.78022
260 0UM 0.413793 0.689655
261 NZQ 0.412214 0.843373
262 TXP 0.412214 0.853659
263 ANZ 0.41129 0.851852
264 A7D 0.411215 0.719512
265 6FA 0.410959 0.825581
266 NFD 0.410448 0.961039
267 TAP 0.410072 0.841463
268 AMZ 0.41 0.846154
269 C2R 0.41 0.858974
270 NVA 2AD 0.409091 0.705882
271 ODP 0.409091 0.843373
272 OVE 0.407767 0.792683
273 SLU 0.407407 0.758242
274 2SA 0.40708 0.8625
275 K15 0.40678 0.674157
276 V1N 0.406504 0.896104
277 GEK 0.405172 0.72619
278 NDP 0.40458 0.853659
279 FDA 0.40411 0.797753
280 62F 0.403974 0.823529
281 NEC 0.403846 0.691358
282 D5M 0.403846 0.790123
283 DA 0.403846 0.790123
284 6IA 0.401786 0.758621
285 Z5A 0.4 0.766667
286 APU 0.4 0.851852
287 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: 98
This union binding pocket(no: 1) in the query (biounit: 5oe4.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5KOD AMP 1.2285
3 3R75 PYR 1.2285
4 4B2G V1N 1.4742
5 5LKC FUC GLA A2G 1.62338
6 5EYW PGA 2.00803
7 1VKJ A3P 2.10526
8 2FN1 PYR 2.2113
9 1OFD FMN 2.2113
10 1G51 AMP 2.2113
11 1OFD AKG 2.2113
12 6BVE PGA 2.44898
13 5VKM GAL SIA 2.77778
14 1USF FMN 2.80899
15 5LQ8 GB 2.83688
16 1I7Q PYR 3.10881
17 4NAE 1GP 3.55556
18 1H8P PC 3.66972
19 4DS0 A2G GAL NAG FUC 3.68098
20 3E1T FAD 3.6855
21 2JHP GUN 3.6855
22 5A04 BGC 3.83481
23 2W5P CL8 4.02685
24 6E1Q CFA 4.1769
25 1W0O SIA 4.4226
26 2YPI PGA 4.45344
27 1VBO MAN MAN MAN 4.69799
28 1C1X HFA 4.78873
29 6F5W KG1 5.14905
30 1LDN NAD 5.6962
31 3UEC ALA ARG TPO LYS 6.16438
32 2ED4 FAD 6.71141
33 1H74 ILE 6.75676
34 3ZOD FMN 8.37696
35 3ZOD HQE 8.37696
36 5YRI GLC GLC 9.15493
37 5YRG BGC GLC 9.15493
38 5VEQ PMP 9.58231
39 1RZX ACE VAL LYS GLU SER LEU VAL 10.2041
40 2HYR BGC GLC 10.6557
41 2NU5 NAG 10.6557
42 2GUD MAN 10.6557
43 2NUO BGC 10.6557
44 2GUC MAN 10.6557
45 2Y4O DLL 11.5479
46 2B1Q TRE 12.7049
47 5OF1 SAL 13.8095
48 3H0L ADP 14.4963
49 4RHS SIA SIA GAL 14.7541
50 5HM3 649 17.199
51 5D6J ATP 17.6904
52 5EY9 5SV 17.9361
53 2WDQ CBE 19.1304
54 1LOB MMA 21.1538
55 2RDG NDG FUC SIA GAL 21.4286
56 1LES GLC FRU 23.0769
57 4DG8 AMP 23.3415
58 5MST FUM 24.0786
59 5MST AMP 24.0786
60 2D1S SLU 24.3243
61 4R0M FA5 24.3243
62 3IES M24 25.7985
63 4OXI GAP 26.0442
64 5MSD BEZ 26.0442
65 5MSD AMP 26.0442
66 1AMU AMP 26.2877
67 3O84 HTJ 26.7813
68 3E7W AMP 28.9628
69 5C5H 4YB 29.8013
70 4GR5 APC 34.398
71 1MDB AMP DBH 34.6437
72 3NYQ MCA 34.8894
73 3NYQ AMP 34.8894
74 4GXQ ATP 34.8894
75 4FUT ATP 34.8894
76 5BSR COA 35.1351
77 5BSR AMP 35.1351
78 5IE3 AMP 35.6265
79 5IE3 OXD 35.6265
80 5N81 8Q2 35.8722
81 4D57 ARG AMP 36.3636
82 3KXW 1ZZ 36.3636
83 5X8G S0N 36.6093
84 1RY2 AMP 39.0663
85 5N9X 8QN 39.0663
86 5N9X ATP 39.0663
87 5N9X THR 39.0663
88 3C5E ATP 39.5577
89 5WM2 AMP 39.8034
90 5WM2 SAL 39.8034
91 3CW9 AMP 40.2948
92 3CW9 01A 40.2948
93 3DHV DAL AMP 40.5405
94 1V25 ANP 41.5233
95 1PG4 PRX 42.9975
96 1PG4 COA 42.9975
97 2V7B BEZ 46.1916
98 4RLQ 3SK 49.14
Pocket No.: 2; Query (leader) PDB : 5OE4; Ligand: 3UK; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 5oe4.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 2.7027
2 1MJT ITU 2.88184
3 1RYD GLC 3.10078
4 2C6Q NDP 3.1339
5 3E7S AT2 3.4398
6 5TCI MLI 4.34783
7 3MAN BMA BMA MAN 4.63576
8 1ZGS XMM 5.15971
9 2J5V RGP 5.72207
10 2P39 SCR 6.45161
11 3SJK LYS PRO VAL LEU ARG THR ALA 6.84211
12 1O5E 132 8.77193
13 5L2Z 70C 10.3448
14 2HYQ MAN MAN 10.6557
15 1L5Y BEF 10.9677
16 1SC3 MLI 13.6364
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