-->
Receptor
PDB id Resolution Class Description Source Keywords
5IUY 2.29 Å NON-ENZYME: OTHER STRUCTURAL INSIGHTS OF THE OUTER-MEMBRANE CHANNEL OPRN PSEUDOMONAS AERUGINOSA PAO1 EFFLUX PUMPS OMF MEMBRANE PROTEIN ANTIBIOTICS RESISTANCETRANSPORT PROTEIN
Ref.: XENON FOR TUNNELLING ANALYSIS OF THE EFFLUX PUMP CO OPRN. PLOS ONE V. 12 84045 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLM A:501;
A:502;
C:502;
C:501;
B:501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
256.424 C16 H32 O2 CCCCC...
BOG C:503;
B:503;
A:504;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
CL A:503;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NA B:502;
Part of Protein;
none;
submit data
22.99 Na [Na+]
FMT B:504;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IUY 2.29 Å NON-ENZYME: OTHER STRUCTURAL INSIGHTS OF THE OUTER-MEMBRANE CHANNEL OPRN PSEUDOMONAS AERUGINOSA PAO1 EFFLUX PUMPS OMF MEMBRANE PROTEIN ANTIBIOTICS RESISTANCETRANSPORT PROTEIN
Ref.: XENON FOR TUNNELLING ANALYSIS OF THE EFFLUX PUMP CO OPRN. PLOS ONE V. 12 84045 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5NSW - BOG C14 H28 O6 CCCCCCCCO[....
2 5IUY - BOG C14 H28 O6 CCCCCCCCO[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5NSW - BOG C14 H28 O6 CCCCCCCCO[....
2 5IUY - BOG C14 H28 O6 CCCCCCCCO[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5NSW - BOG C14 H28 O6 CCCCCCCCO[....
2 5IUY - BOG C14 H28 O6 CCCCCCCCO[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BOG; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 HSJ 1 1
2 BOG 1 1
3 BNG 1 1
4 KGM 0.976744 1
5 B7G 0.976744 1
6 BHG 0.909091 0.975
7 GLC HEX 0.909091 0.975
8 JZR 0.909091 0.975
9 AFO 0.886364 0.904762
10 DEG 0.76087 0.9
11 LMU 0.719298 0.952381
12 UMQ 0.719298 0.952381
13 DMU 0.719298 0.952381
14 LMT 0.719298 0.952381
15 XNS 0.637931 0.904762
16 DR4 0.637931 0.904762
17 FK9 0.607143 0.904762
18 GLA GAL GLC NBU 0.548387 0.880952
19 BHE 0.545455 0.930233
20 BGB 0.542857 0.930233
21 EBQ 0.537037 0.829268
22 BGL 0.526316 1
23 EBG 0.509091 0.785714
24 6UZ 0.507463 0.795455
25 OPM MAN MAN 0.507246 0.928571
26 4YA 0.492537 0.930233
27 FUC BHG 0.492537 0.930233
28 BHG FUC 0.492537 0.930233
29 AOG FUC 0.485714 0.769231
30 FEE 0.480519 0.754717
31 GLA GAL BGC 5VQ 0.47619 0.833333
32 GM3 0.473684 0.769231
33 MA4 0.465753 0.833333
34 F61 0.461538 0.754717
35 AGH 0.461538 0.754717
36 0SH 0.461538 0.754717
37 PBS 0.461538 0.754717
38 DA8 0.458333 0.930233
39 10M 0.457143 0.888889
40 RGG 0.454545 0.731707
41 CM5 0.452055 0.833333
42 SOG 0.45 0.883721
43 MAN MMA 0.440678 0.744186
44 AMG 0.44 0.756098
45 GYP 0.44 0.756098
46 MBG 0.44 0.756098
47 MMA 0.44 0.756098
48 AIG FUC 0.43662 0.769231
49 MAL EDO 0.435484 0.744186
50 03F 0.433735 0.740741
51 HTG 0.433333 0.883721
52 AD7 0.432432 0.769231
53 BGA 0.428571 0.727273
54 GAL SPH NER 0.428571 0.754717
55 MLB 0.423729 0.738095
56 GAL GLC 0.423729 0.738095
57 MAN BMA 0.423729 0.738095
58 GLA BMA 0.423729 0.738095
59 GLA GLC 0.423729 0.738095
60 BMA GLA 0.423729 0.738095
61 MAN MAN 0.423729 0.738095
62 GLC GLC 0.423729 0.738095
63 BGC GLC 0.423729 0.738095
64 GLC BGC 0.423729 0.738095
65 LAK 0.423729 0.738095
66 GLA BGC 0.423729 0.738095
67 BGC GLA 0.423729 0.738095
68 GAL GAL 0.423729 0.738095
69 BMA MAN 0.423729 0.738095
70 1O2 0.421687 0.909091
71 MK0 0.421053 0.784314
72 TRE 0.42 0.738095
73 GLA EGA 0.419355 0.785714
74 DGD 0.416667 0.888889
75 3TF 0.416667 0.909091
76 JLS 0.413793 0.740741
77 DLG FUC 0.410959 0.930233
78 GLC GLC GLC GLC BGC 0.409836 0.738095
79 GLC GLC GLC 0.409836 0.738095
80 BMA MAN MAN 0.409836 0.738095
81 MAN MAN MAN 0.409836 0.738095
82 GLC GLC GLC GLC GLC BGC 0.409836 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IUY; Ligand: BOG; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 5iuy.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2HHP FLC 1.54525
2 1SDW IYT 1.59236
3 4WOE ADP 1.766
4 1RYD GLC 2.42826
5 1YFS ALA 2.86976
6 5LX9 OLB 3.09051
7 3SAO DBH 3.125
8 5F7U GLC GLC 3.31126
9 6A63 LAT 3.62319
10 4IAE 1DX 4.2328
11 2BCG GER 5.33981
12 3CBC DBS 5.55556
13 5OCA 9QZ 7.14286
14 2Y69 CHD 11.6279
15 5Z84 CHD 11.7647
16 4OGQ 7PH 32.3529
Pocket No.: 2; Query (leader) PDB : 5IUY; Ligand: BOG; Similar sites found with APoc: 388
This union binding pocket(no: 2) in the query (biounit: 5iuy.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3GWN FAD None
2 5MT9 ARG None
3 5MT9 SRO None
4 2HJ3 FAD None
5 3LDW ZOL 1.26263
6 3LDW IPE 1.26263
7 4PFC 2QX 1.3245
8 3VSV XYP 1.3245
9 2GWH PCI 1.34228
10 2O4J VD4 1.36986
11 5C2H 4XU 1.38122
12 5C2H 4PX 1.38122
13 1RX0 2MC 1.52672
14 5MU6 KFK 1.53453
15 5MU6 MYA 1.53453
16 2P1C GG3 1.53846
17 1DB1 VDX 1.5444
18 3AHO 3A2 1.54525
19 5KOR GDP 1.54525
20 5MWY YNU 1.63934
21 5L7G 6QE 1.63934
22 5F1R 42O 1.68776
23 1YKD CMP 1.75879
24 3QCP FAD 1.766
25 4MRP GSH 1.766
26 5O7E 9NB 1.78117
27 1BUC CAA 1.82768
28 4XF6 ADP 1.8315
29 4XF6 INS 1.8315
30 4XF6 LIP 1.8315
31 4UDB CV7 1.83824
32 1XAP TTB 1.87266
33 4DM8 REA 1.87266
34 2ZRU FMN 1.90217
35 3VHZ SOG 1.9084
36 3VHZ L2P GLC MAN SGA 1.9084
37 4DXJ IPE 1.9337
38 4DXJ 0M9 1.9337
39 5HCV 60R 1.94553
40 5CXI 5TW 1.97044
41 2A3I C0R 1.97628
42 5EK3 5PK 1.98511
43 3UR0 SVR 1.98676
44 4E2J MOF 2
45 3GN8 DEX 2.00803
46 5B4B LP5 2.01613
47 6BMS PLM 2.05279
48 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 2.12766
49 1IID NHM 2.1327
50 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 2.16606
51 4PIO SAH 2.16718
52 1UVC STE 2.1978
53 2YNC YNC 2.20751
54 2YNE NHW 2.20751
55 2YNE YNE 2.20751
56 3RS8 APR 2.20751
57 5K7K 6RJ 2.20751
58 3KMR EQN 2.25564
59 3V49 PK0 2.25564
60 3KMZ EQO 2.25564
61 2WSA 646 2.28311
62 2WSA MYA 2.28311
63 1YQZ FAD 2.28311
64 3X01 AMP 2.29008
65 1IYK MYA 2.29592
66 5BYK A3P 2.3166
67 5BYK OAQ 2.3166
68 3COW 52H 2.32558
69 4U0S ADP 2.32558
70 2CIX CEJ 2.34114
71 2Z7I 742 2.35294
72 4LPG 1MV 2.4
73 3RY9 1CA 2.4
74 6FX0 E9T 2.42291
75 3ABA FLI 2.42826
76 1EE4 PRO ALA ALA LYS ARG VAL LYS LEU ASP 2.42826
77 5IM3 DTP 2.42826
78 5K13 6Q7 2.43902
79 3WCA FPS 2.46575
80 4ORM 2V6 2.49377
81 4ORM ORO 2.49377
82 4ORM FMN 2.49377
83 6DIO CIT 2.5641
84 4I4B NAD 2.57009
85 4I4B 1CV 2.57009
86 1Y7I SAL 2.61194
87 1W2Y DUN 2.62009
88 4XB4 45D 2.63158
89 5AM1 I5T 2.64901
90 3KP6 SAL 2.64901
91 3WDM ADN 2.68199
92 5CFT 51G 2.7027
93 5CFT APC 2.7027
94 3HLX PQQ 2.71318
95 2C78 PUL 2.71605
96 2ZCQ B65 2.73038
97 3C88 ARG ARG GLY CYS NH2 2.77778
98 1S17 GNR 2.77778
99 2Q1H AS4 2.8
100 3IPQ 965 2.82686
101 5J6A P46 2.86976
102 5LOF 70R 2.86976
103 5BNS 4VM 2.86976
104 1YSL COA 2.98507
105 1M2T ADE 3.04183
106 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 3.06122
107 4UWJ MYA 3.09051
108 4UWJ 7L5 3.09051
109 4LY9 S6P 3.09051
110 4LY9 1YY 3.09051
111 2RH1 CLR 3.09051
112 2RH1 CAU 3.09051
113 4OIV XX9 3.09735
114 4OAS 2SW 3.125
115 4DR9 BB2 3.125
116 4URL XAM 3.20197
117 4B7S QLE 3.21101
118 4O4Z N2O 3.24675
119 3G5K BB2 3.27869
120 4C2X NHW 3.31126
121 5NM7 GLY 3.31126
122 3T58 FAD 3.31126
123 1LOX RS7 3.31126
124 3SFI 3SF 3.38983
125 4FR3 0V4 3.4188
126 5JF2 SF7 3.43137
127 4LSJ LSJ 3.48837
128 5IXK 6EW 3.50877
129 4S15 4D8 3.51562
130 3BQD DAY 3.52941
131 5U97 PIT 3.53201
132 3KFC 61X 3.53201
133 3FAL REA 3.53201
134 3FAL LO2 3.53201
135 4M8E 29V 3.53201
136 4POJ 2VP 3.53201
137 4DK7 0KS 3.53201
138 3H78 BE2 3.53201
139 1BGQ RDC 3.55556
140 4WAS COO 3.57143
141 4P6W MOF 3.57143
142 4X6X S74 3.57143
143 3MBG FAD 3.59712
144 5N7O 69Y 3.61991
145 3DST GRG 3.62538
146 3W54 RNB 3.64742
147 2CFA FAD 3.68664
148 4EKQ NPO 3.74332
149 3AHQ FAD 3.75276
150 3CGD COA 3.75276
151 3CGD FAD 3.75276
152 3CGD NAD 3.75276
153 3L0E G58 3.75276
154 3BEJ MUF 3.78151
155 1FCH TYR GLN SER LYS LEU 3.80435
156 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 3.83562
157 5V3Y 5V8 3.84615
158 2Q6B HR2 3.85488
159 3OKI OKI 3.86266
160 4BAE RWX 3.90244
161 1YOK P6L 3.90625
162 3ANP DAO 3.92157
163 3ANP DCC 3.92157
164 1YUC EPH 3.92157
165 1PZG A3D 3.92749
166 3RUU 37G 3.93013
167 4Q0A 4OA 3.97351
168 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 3.97351
169 5E7V M7E 4
170 1OQC FAD 4
171 3O55 FAD 4
172 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 4.0404
173 5U98 1KX 4.0404
174 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 4.0404
175 4RC8 STE 4.05405
176 4PJT 2YQ 4.05405
177 2YAY DUP 4.05904
178 1ZDU P3A 4.08163
179 5UNJ RJW 4.08163
180 1YYE 196 4.10448
181 4WPF 3SN 4.16667
182 4L1F COS 4.19426
183 2PX6 DH9 4.19426
184 4IVG ANP 4.19426
185 5VRH OLB 4.21456
186 1UDY CS8 4.29293
187 1HG4 LPP 4.30108
188 5AZC PGT 4.33333
189 5BQS 4VN 4.33437
190 6A5Y 9R0 4.38596
191 2Q2Y ADP 4.41501
192 2Q2Y MKR 4.41501
193 4ZVV NAD 4.41501
194 4ZVV GN0 4.41501
195 1N83 CLR 4.41501
196 4NKW PLO 4.41501
197 1WS1 BB2 4.48718
198 5UC1 486 4.5045
199 3LEO GSH 4.51613
200 6A0S NDP 4.51807
201 4B1V LAB 4.52128
202 4B1V ATP 4.52128
203 2FXU ATP 4.53333
204 3SJH LAR 4.53333
205 4H03 ATP 4.53333
206 4H03 LAR 4.53333
207 1U3R 338 4.56432
208 5NWI TYR PHE SER SEP ASN 4.58015
209 2BVN ENX 4.58015
210 2YJD YJD 4.58333
211 4J24 EST 4.58333
212 3OLL EST 4.58333
213 4J26 EST 4.58333
214 4DV8 0LX 4.63576
215 1LEK GLU GLN TYR LYS PHE TYR SER VAL 4.63576
216 3IIS PID 4.63576
217 2BHW LUX 4.63576
218 4RW3 TDA 4.63576
219 6GL8 F3Q 4.65116
220 5X8Q 82R 4.65116
221 3ND6 ATP 4.67836
222 1G27 BB1 4.7619
223 5YEE LAB 4.77454
224 5DRB 5FJ 4.811
225 4F06 PHB 4.85175
226 4KCF AKM 4.85651
227 4DOO DAO 4.87805
228 3G5D 1N1 4.8951
229 6CHP F0Y 4.96894
230 3V66 D3A 5
231 1SR7 MOF 5.01931
232 5NTP 98E 5.04202
233 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 5.05415
234 5X3R 7Y3 5.07726
235 1Y75 NAG 5.08475
236 3KRO DST 5.10949
237 3KRO IPE 5.10949
238 6CB2 OLC 5.11945
239 3P0K FAD 5.26316
240 1RDT L79 5.28169
241 3T03 3T0 5.28169
242 2UXI G50 5.29801
243 6MPT C30 5.29801
244 3IQE F42 5.30035
245 3IQE H4M 5.30035
246 5Y24 GLY MET PRO ARG GLY ALA 5.30303
247 1FK5 OLA 5.37634
248 2OKL BB2 5.40541
249 1JQI CAA 5.41237
250 2P4Y C03 5.41516
251 1OLM VTQ 5.45906
252 2BW7 APC 5.47945
253 3FUR Z12 5.51471
254 1FM9 9CR 5.51471
255 3H0A D30 5.51471
256 5TWO 7MV 5.51471
257 3G9E RO7 5.53506
258 5A0R ACE GLU VAL ASN PRO 5.55556
259 4NAT ADP 5.625
260 4NAT 2W5 5.625
261 4PGK Y69 5.7377
262 3GWT 066 5.73951
263 5UC9 MYR 5.75221
264 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 5.7971
265 5ZZB LAB 5.88235
266 5LPA 71R 5.96026
267 5LPA ATP 5.96026
268 1LRI CLR 6.12245
269 3Q2H QHF 6.18102
270 5OHJ 9VE 6.18102
271 5EKO N17 6.19946
272 3GWL FAD 6.60377
273 1XON PIL 6.62252
274 2PHN GDP 6.69291
275 5TIV A3P 6.71937
276 1FCZ 156 6.80851
277 3ET3 ET1 6.84327
278 4OYA 1VE 6.84327
279 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.84327
280 3FS1 MYR 6.95652
281 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 7
282 5DM1 5D7 7.11611
283 5DM1 SAH 7.11611
284 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 7.23684
285 2GJ3 FAD 7.5
286 5OLZ T4E 7.50552
287 5CYV WCA 7.53425
288 4JE7 BB2 7.61421
289 4PLT NAI 7.72627
290 3GZ9 D32 7.80669
291 2FP2 TSA 7.83133
292 1Q1Y BB2 8.16777
293 3ET1 ET1 8.24742
294 4GFD 0YB 8.29268
295 1K7L 544 8.33333
296 1L6O SER LEU LYS LEU MET THR THR VAL 8.42105
297 2FV5 541 8.42912
298 1J1R ADE 8.42912
299 2GFD RDA 8.60927
300 6D28 NEC 8.60927
301 3KDU NKS 8.66426
302 3RO7 TDR 8.67924
303 3ROE THM 8.67924
304 1XVB 3BR 8.82353
305 1XVB BHL 8.82353
306 2NPA MMB 8.88889
307 5XJ8 NKO 8.95522
308 5XJ7 87O 8.95522
309 3FEI CTM 8.98876
310 5OLK DTP 9.27152
311 1S9D AFB 9.35961
312 3NBK PNS 9.60452
313 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 9.78261
314 2E2R 2OH 9.83607
315 1YC4 43P 9.84848
316 1ELR ACE MET GLU GLU VAL ASP 9.92366
317 2J7T 274 10.1545
318 5K52 OCD 10.1887
319 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 10.3753
320 6BJO DUY 10.4
321 3I51 6PL 10.7407
322 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 10.8696
323 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 10.9091
324 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 10.9091
325 2X4T ASN LEU VAL PRW MET VAL ALA THR VAL 10.9091
326 4QJR PIZ 11.0204
327 1ZDT PEF 11.2033
328 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 11.2245
329 1YP0 PEF 11.2971
330 2YI0 YI0 11.3537
331 2PRG BRL 11.3636
332 3WYJ H78 11.4625
333 1RQJ RIS 11.479
334 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 11.5
335 5Z84 PGV 11.7647
336 2DYR PGV 11.7647
337 5ZCO PGV 11.7647
338 5ZCO TGL 11.7647
339 5W97 CHD 11.7647
340 5ZCO CHD 11.7647
341 5Z84 PEK 11.7647
342 2DYS PEK 11.7647
343 2DYR PEK 11.7647
344 5UC4 83S 11.8182
345 5K53 STE 11.8321
346 3RET SAL 11.8812
347 3RET PYR 11.8812
348 1XW6 GSH 11.9266
349 5LWY OLB 12.1495
350 5O0B 9FE 12.3457
351 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 12.3967
352 1PZL MYR 12.6582
353 1JR8 FAD 12.8205
354 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 13.2653
355 3QMN COA 13.9535
356 4URX FK1 14.0541
357 5DUF G7A 14.0684
358 5V03 658 14.094
359 4E1N TQX 14.4578
360 2BJ4 OHT 14.6825
361 6BVM EBV 15.5689
362 6BVK EAV 15.5689
363 5DXE EST 16.8582
364 5DXG EST 16.8582
365 5WGD EST 16.8582
366 5WGQ EST 16.8582
367 2QA8 GEN 17.0543
368 5HYR EST 17.0543
369 2QZO KN1 17.0543
370 4IBF 1D5 17.0543
371 5DX3 EST 17.2414
372 4MG7 27H 17.2549
373 4MG8 27J 17.2549
374 4TUZ 36J 17.2549
375 4MGD 27N 17.2549
376 4MGB XDH 17.2549
377 3UUD EST 17.5299
378 4TV1 36M 17.5299
379 5AAV GW5 17.8571
380 3PVT 3HC 18.1015
381 2QE4 JJ3 18.1452
382 5C1M OLC 20.8
383 2GSQ GBI 21.7822
384 4B1X LAB 21.875
385 5HVA DUP 22.1429
386 2IBZ UQ6 25.7576
387 1EZV UQ6 29.0909
388 1YMT DR9 42.8571
Pocket No.: 3; Query (leader) PDB : 5IUY; Ligand: BOG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5iuy.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
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