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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
Ligand no: 1; Ligand: 3UK; Similar ligands found: 295
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 B5Y 0.704082 0.972973
7 00A 0.694737 0.934211
8 B5M 0.686869 0.972973
9 A2D 0.682353 0.945205
10 DLL 0.677083 0.986111
11 5AL 0.673913 0.958904
12 BA3 0.666667 0.945205
13 SRP 0.659574 0.933333
14 B4P 0.659091 0.945205
15 AP5 0.659091 0.945205
16 ADP 0.659091 0.918919
17 AT4 0.651685 0.883117
18 AN2 0.651685 0.906667
19 A 0.647059 0.917808
20 AMP 0.647059 0.917808
21 LAD 0.646465 0.886076
22 PR8 0.646465 0.875
23 M33 0.644444 0.906667
24 ADX 0.644444 0.829268
25 AD9 0.641304 0.894737
26 8QN 0.639175 0.958904
27 ACP 0.637363 0.894737
28 50T 0.637363 0.881579
29 ATP 0.637363 0.918919
30 HEJ 0.637363 0.918919
31 FA5 0.637255 0.959459
32 AMO 0.632653 0.933333
33 4AD 0.632653 0.921053
34 PAJ 0.632653 0.886076
35 5FA 0.630435 0.918919
36 APR 0.630435 0.945205
37 PRX 0.630435 0.87013
38 AR6 0.630435 0.945205
39 AQP 0.630435 0.918919
40 WAQ 0.63 0.909091
41 ABM 0.625 0.893333
42 1ZZ 0.623762 0.864198
43 ME8 0.623762 0.864198
44 SAP 0.623656 0.871795
45 AGS 0.623656 0.871795
46 A12 0.611111 0.883117
47 AP2 0.611111 0.883117
48 ANP 0.610526 0.894737
49 ACQ 0.610526 0.894737
50 NB8 0.607843 0.897436
51 PTJ 0.607843 0.897436
52 TXA 0.607843 0.933333
53 YAP 0.605769 0.946667
54 SRA 0.602273 0.87013
55 ADQ 0.6 0.945946
56 ATF 0.597938 0.883117
57 4UV 0.59434 0.946667
58 AHX 0.594059 0.873418
59 GAP 0.59375 0.92
60 FYA 0.592233 0.906667
61 6YZ 0.591837 0.894737
62 AU1 0.591398 0.894737
63 OAD 0.588235 0.945946
64 LAQ 0.587156 0.864198
65 TYM 0.585586 0.959459
66 A3R 0.584158 0.860759
67 SON 0.580645 0.933333
68 A22 0.58 0.932432
69 M24 0.579832 0.923077
70 APC 0.578947 0.883117
71 DQV 0.577982 0.958904
72 T99 0.57732 0.883117
73 TAT 0.57732 0.883117
74 3OD 0.576923 0.945946
75 5SV 0.574257 0.82716
76 25A 0.574257 0.945205
77 RBY 0.572917 0.907895
78 ADV 0.572917 0.907895
79 9X8 0.572816 0.896104
80 XAH 0.570093 0.841463
81 4UU 0.568807 0.946667
82 A1R 0.568627 0.860759
83 YLP 0.567568 0.843373
84 DAL AMP 0.564356 0.932432
85 NAX 0.5625 0.875
86 9ZD 0.558824 0.909091
87 9ZA 0.558824 0.909091
88 ADP PO3 0.556701 0.917808
89 IOT 0.556522 0.833333
90 YLB 0.552632 0.843373
91 YLC 0.552632 0.864198
92 NXX 0.548673 0.959459
93 4UW 0.548673 0.910256
94 DND 0.548673 0.959459
95 BIS 0.54717 0.860759
96 25L 0.542056 0.932432
97 YLA 0.538462 0.843373
98 LMS 0.538462 0.807229
99 TYR AMP 0.536364 0.921053
100 GTA 0.535714 0.8875
101 NAI 0.535088 0.909091
102 ADP ALF 0.534653 0.848101
103 ALF ADP 0.534653 0.848101
104 MAP 0.533981 0.871795
105 AYB 0.533898 0.833333
106 G3A 0.531532 0.922078
107 TXE 0.530435 0.909091
108 ADP VO4 0.529412 0.906667
109 VO4 ADP 0.529412 0.906667
110 MYR AMP 0.527778 0.841463
111 AOC 0.526882 0.8
112 G5P 0.526786 0.922078
113 GA7 0.526786 0.883117
114 AFH 0.526786 0.886076
115 48N 0.526316 0.897436
116 AMP DBH 0.522523 0.92
117 4YB 0.522124 0.825581
118 6V0 0.521739 0.897436
119 TXD 0.521739 0.909091
120 CNA 0.521008 0.933333
121 5AS 0.520833 0.761364
122 BT5 0.520661 0.833333
123 G5A 0.52 0.781609
124 OMR 0.517241 0.853659
125 YLY 0.516129 0.833333
126 SSA 0.514563 0.781609
127 ADP BMA 0.514019 0.92
128 NAD 0.512397 0.958904
129 A A 0.509259 0.918919
130 XYA 0.505882 0.797297
131 ADN 0.505882 0.797297
132 RAB 0.505882 0.797297
133 5CD 0.505747 0.783784
134 A5A 0.504854 0.809524
135 TSB 0.504762 0.8
136 9K8 0.504587 0.775281
137 A3D 0.504065 0.945946
138 N0B 0.503937 0.865854
139 ARG AMP 0.5 0.831325
140 LPA AMP 0.5 0.841463
141 DTA 0.5 0.789474
142 T5A 0.5 0.843373
143 DZD 0.495935 0.886076
144 A4P 0.495798 0.823529
145 UP5 0.495726 0.921053
146 TAD 0.495652 0.8625
147 52H 0.495238 0.781609
148 VMS 0.495238 0.790698
149 54H 0.495238 0.790698
150 PAP 0.49505 0.905405
151 A3P 0.494845 0.917808
152 5N5 0.494253 0.773333
153 ZID 0.492188 0.972603
154 F2R 0.491803 0.843373
155 AHZ 0.491379 0.864198
156 ATP A A A 0.491071 0.931507
157 8PZ 0.491071 0.802326
158 JB6 0.490909 0.884615
159 NVA LMS 0.490741 0.755556
160 5CA 0.490566 0.781609
161 8X1 0.490566 0.755556
162 53H 0.490566 0.781609
163 A4D 0.488636 0.773333
164 NAE 0.488189 0.946667
165 AMP NAD 0.487805 0.958904
166 COD 0.487805 0.793103
167 139 0.487603 0.875
168 4TC 0.487395 0.897436
169 UPA 0.487395 0.909091
170 AP0 0.487395 0.873418
171 7MD 0.486957 0.864198
172 2A5 0.485149 0.846154
173 NAQ 0.484375 0.922078
174 KAA 0.481818 0.755556
175 P5A 0.481818 0.747253
176 DSZ 0.481481 0.802326
177 LSS 0.481481 0.764045
178 NSS 0.481481 0.781609
179 PPS 0.480769 0.807229
180 ATR 0.480392 0.891892
181 A5D 0.480392 0.789474
182 80F 0.48 0.865854
183 3AM 0.478723 0.878378
184 ADJ 0.47541 0.853659
185 J7C 0.474227 0.728395
186 AR6 AR6 0.474138 0.945205
187 YSA 0.473684 0.802326
188 7D5 0.473118 0.831169
189 LEU LMS 0.472727 0.755556
190 EP4 0.472527 0.734177
191 7D3 0.469388 0.833333
192 6RE 0.46875 0.719512
193 GSU 0.468468 0.802326
194 3DH 0.468085 0.753247
195 M2T 0.467391 0.716049
196 A2R 0.46729 0.932432
197 6AD 0.466667 0.839506
198 WSA 0.466667 0.811765
199 AF3 ADP 3PG 0.466667 0.8625
200 7D4 0.465347 0.833333
201 ITT 0.465347 0.866667
202 A2P 0.464646 0.90411
203 NAJ PZO 0.464567 0.873418
204 BTX 0.464 0.821429
205 NDC 0.463235 0.922078
206 7MC 0.46281 0.843373
207 MTA 0.462366 0.753247
208 EAD 0.462121 0.875
209 5X8 0.460784 0.789474
210 NDE 0.459259 0.959459
211 V3L 0.457143 0.945205
212 649 0.454545 0.766667
213 SA8 0.451923 0.731707
214 MAO 0.45 0.741176
215 P1H 0.448529 0.853659
216 HFD 0.447619 0.871795
217 SFG 0.446602 0.776316
218 A6D 0.446429 0.72619
219 SMM 0.444444 0.709302
220 A3N 0.444444 0.74359
221 IMO 0.444444 0.878378
222 ZAS 0.443299 0.746835
223 FB0 0.442029 0.766667
224 0WD 0.440945 0.897436
225 G A A A 0.440945 0.897436
226 7C5 0.440678 0.868421
227 GJV 0.44 0.710843
228 S4M 0.44 0.651685
229 NPW 0.44 0.864198
230 COW 0.439716 0.797753
231 NAJ PYZ 0.439394 0.831325
232 EEM 0.439252 0.714286
233 ARU 0.4375 0.795181
234 N6P 0.4375 0.890411
235 2AM 0.4375 0.866667
236 NEC 0.434343 0.727273
237 DSH 0.434343 0.707317
238 A3G 0.434343 0.779221
239 SAI 0.433962 0.759494
240 SAH 0.433962 0.769231
241 NA7 0.433628 0.883117
242 V1N 0.432203 0.945205
243 SAM 0.429907 0.714286
244 3AT 0.429907 0.893333
245 A G 0.429688 0.909091
246 4TA 0.429688 0.831325
247 8Q2 0.427419 0.775281
248 U A G G 0.426357 0.909091
249 AAT 0.425926 0.690476
250 OVE 0.424242 0.833333
251 MHZ 0.423077 0.681818
252 AV2 0.422018 0.844156
253 2SA 0.422018 0.907895
254 ODP 0.421875 0.886076
255 NJP 0.421875 0.921053
256 AVV 0.419643 0.85
257 DAT 0.419048 0.833333
258 S7M 0.418182 0.714286
259 NDP 0.417323 0.897436
260 DCA 0.416667 0.784091
261 DTP 0.416667 0.833333
262 0UM 0.415929 0.722892
263 5AD 0.41573 0.726027
264 F2N 0.415584 0.816092
265 FNK 0.414966 0.806818
266 A7D 0.413462 0.75641
267 A3S 0.413462 0.789474
268 6FA 0.412587 0.865854
269 C2R 0.412371 0.905405
270 AMZ 0.412371 0.891892
271 62X 0.412281 0.689655
272 GGZ 0.410714 0.783133
273 PGS 0.409524 0.814815
274 U A 0.409091 0.909091
275 SLU 0.409091 0.793103
276 A A A 0.408696 0.881579
277 K15 0.408696 0.705882
278 9JJ 0.407895 0.8875
279 71V 0.407767 0.8375
280 XNP 0.407692 0.851852
281 6C6 0.407407 0.835443
282 GEK 0.40708 0.7625
283 6K6 0.40708 0.88
284 D5M 0.405941 0.831169
285 DA 0.405941 0.831169
286 A3T 0.40566 0.8
287 FDA 0.405594 0.835294
288 F0P 0.404762 0.775
289 NAP 0.404412 0.945946
290 6IA 0.40367 0.795181
291 NZQ 0.403101 0.886076
292 TXP 0.403101 0.897436
293 P5F 0.402597 0.847059
294 Z5A 0.40146 0.802326
295 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 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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