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Receptor
PDB id Resolution Class Description Source Keywords
6D6L 1.63 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE STRUCTURE OF LIGAND BINDING DOMAIN OF LASR IN COMPLEX WI HOMOLOG, COMPOUND 14 PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 LUXR RECEPTOR SIGNALING PROTEIN SIGNALING PROTEIN-AGONIST
Ref.: STRUCTURAL AND BIOCHEMICAL STUDIES OF NON-NATIVE AG THE LASR QUORUM-SENSING RECEPTOR REVEAL AN L3 LOOP CONFORMATION FOR LASR. CELL CHEM BIOL V. 25 1128 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FY4 A:300;
B:300;
D:300;
C:300;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
568.599 C21 H13 Br2 Cl N2 O5 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6D6L 1.63 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE STRUCTURE OF LIGAND BINDING DOMAIN OF LASR IN COMPLEX WI HOMOLOG, COMPOUND 14 PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 LUXR RECEPTOR SIGNALING PROTEIN SIGNALING PROTEIN-AGONIST
Ref.: STRUCTURAL AND BIOCHEMICAL STUDIES OF NON-NATIVE AG THE LASR QUORUM-SENSING RECEPTOR REVEAL AN L3 LOOP CONFORMATION FOR LASR. CELL CHEM BIOL V. 25 1128 2018
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 6D6O - FX7 C22 H24 Br2 N2 O5 CCCCCCCC(=....
2 6D6B - FXS C21 H13 Br2 N3 O7 c1ccc(c(c1....
3 6D6P - FY1 C16 H14 Br2 N2 O5 COCOc1c(cc....
4 3JPU - TY4 C22 H15 Br Cl3 N O3 Cc1cc(cc(c....
5 3IX8 - TX3 C22 H16 Br2 Cl N O3 Cc1ccccc1C....
6 6D6N - FXJ C22 H16 Br2 N2 O6 COc1ccc(cc....
7 2UV0 - OHN C16 H27 N O4 CCCCCCCCCC....
8 6D6C - FYD C22 H16 Br2 N2 O6 COc1ccccc1....
9 6D6M - TX7 C21 H13 Br3 N2 O5 c1ccc(c(c1....
10 6D6A - FXD C21 H14 Br2 N2 O5 c1ccc(cc1)....
11 6D6L - FY4 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
12 3IX4 - TX1 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
13 6D6D - FY7 C22 H13 Br2 N3 O5 c1ccc(c(c1....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 6D6O - FX7 C22 H24 Br2 N2 O5 CCCCCCCC(=....
2 6D6B - FXS C21 H13 Br2 N3 O7 c1ccc(c(c1....
3 6D6P - FY1 C16 H14 Br2 N2 O5 COCOc1c(cc....
4 3JPU - TY4 C22 H15 Br Cl3 N O3 Cc1cc(cc(c....
5 3IX8 - TX3 C22 H16 Br2 Cl N O3 Cc1ccccc1C....
6 6D6N - FXJ C22 H16 Br2 N2 O6 COc1ccc(cc....
7 2UV0 - OHN C16 H27 N O4 CCCCCCCCCC....
8 6D6C - FYD C22 H16 Br2 N2 O6 COc1ccccc1....
9 6D6M - TX7 C21 H13 Br3 N2 O5 c1ccc(c(c1....
10 6D6A - FXD C21 H14 Br2 N2 O5 c1ccc(cc1)....
11 6D6L - FY4 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
12 3IX4 - TX1 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
13 6D6D - FY7 C22 H13 Br2 N3 O5 c1ccc(c(c1....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 6D6O - FX7 C22 H24 Br2 N2 O5 CCCCCCCC(=....
2 6D6B - FXS C21 H13 Br2 N3 O7 c1ccc(c(c1....
3 6D6P - FY1 C16 H14 Br2 N2 O5 COCOc1c(cc....
4 3JPU - TY4 C22 H15 Br Cl3 N O3 Cc1cc(cc(c....
5 3IX8 - TX3 C22 H16 Br2 Cl N O3 Cc1ccccc1C....
6 6D6N - FXJ C22 H16 Br2 N2 O6 COc1ccc(cc....
7 2UV0 - OHN C16 H27 N O4 CCCCCCCCCC....
8 6D6C - FYD C22 H16 Br2 N2 O6 COc1ccccc1....
9 6D6M - TX7 C21 H13 Br3 N2 O5 c1ccc(c(c1....
10 6D6A - FXD C21 H14 Br2 N2 O5 c1ccc(cc1)....
11 6D6L - FY4 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
12 3IX4 - TX1 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
13 6D6D - FY7 C22 H13 Br2 N3 O5 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FY4; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 FY4 1 1
2 TX7 0.833333 0.981818
3 FXJ 0.802469 0.931035
4 FXD 0.797468 0.981818
5 FXS 0.7375 0.964286
6 TX1 0.72619 1
7 FYD 0.681818 0.915254
8 FY7 0.674157 0.947368
9 FY1 0.616279 0.857143
10 FX7 0.602151 0.818182
11 TX3 0.473684 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6D6L; Ligand: FY4; Similar sites found with APoc: 232
This union binding pocket(no: 1) in the query (biounit: 6d6l.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4RYV ZEA None
2 5H9P TD2 None
3 1F5F DHT None
4 4Y24 TD2 None
5 1F9V ADP None
6 3ZO7 K6H None
7 5B09 4MX None
8 6F7X MFU None
9 4YLZ LAT NAG GAL None
10 4NS0 PIO None
11 5EJL C2E None
12 3VV1 GAL FUC None
13 1KDK DHT None
14 3G4Q MCH None
15 5NLD LBT None
16 3RF4 FUN None
17 1QH5 GSH 1.17647
18 1J84 BGC BGC BGC BGC 1.17647
19 3KFF XBT 1.23457
20 3KFF ZBT 1.23457
21 2W5P CL8 1.34228
22 6GNO XDI 1.48148
23 4TW7 37K 1.5625
24 1KGI T4A 1.5748
25 4K55 H6P 1.6129
26 2J5B TYE 1.76471
27 4KBA 1QM 1.76471
28 4XMF HSM 1.76471
29 5TZO 7V7 1.76471
30 4CSD MFU 1.76471
31 4OCT AKG 1.76471
32 5U83 ZN8 1.76471
33 4DR9 BB2 1.76471
34 5KAU RHQ 1.81818
35 2XIG CIT 2
36 5GP0 GPP 2.01342
37 1QY1 PRZ 2.35294
38 1H8S AIC 2.35294
39 6FOF LAT 2.35294
40 5ZMY TAR 2.35294
41 2Z9I GLY ALA THR VAL 2.46914
42 2GJ5 VD3 2.46914
43 5SVV FMN 2.91971
44 3ZUY TCH 2.94118
45 1Y7P RIP 2.94118
46 2VL1 GLY GLY 2.94118
47 5L2R MLA 2.94118
48 3SUT OAN 2.94118
49 2RDE C2E 2.94118
50 4FFG 0U8 2.94118
51 4IA6 EIC 2.94118
52 3ZGJ RMN 2.94118
53 1Z03 OCH 2.94118
54 4G7A AZM 2.94118
55 3IHB GLU 2.94118
56 5UC9 MYR 2.94118
57 4RJD TFP 3.0303
58 2AG4 OLA 3.04878
59 2AG4 LP3 3.04878
60 5JWM 6ON 3.07692
61 2VDF OCT 3.52941
62 2GTF P1R 3.52941
63 6GVZ CHO 3.52941
64 1C3X 8IG 3.52941
65 2GQS C2R 3.52941
66 1K0E TRP 3.52941
67 2QHV OC9 3.52941
68 4OQR 2UO 3.52941
69 1HQS CIT 3.52941
70 4WVO 3UZ 3.52941
71 2GQR ADP 3.52941
72 5WZE PRO 3.52941
73 4OR7 25U 3.63636
74 5FUI APY 3.78788
75 3QRC SCR 3.82166
76 4RF7 ARG 4.11765
77 4WOE ADP 4.11765
78 6FA4 D1W 4.11765
79 1OIJ AKG 4.11765
80 5XEG AKG 4.11765
81 4RFR RHN 4.11765
82 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.11765
83 2CYC TYR 4.11765
84 4ZJS 4P0 4.11765
85 5OCG 9R5 4.11765
86 5YX4 HCC 4.11765
87 1H3F TYE 4.11765
88 5O9W AKG 4.11765
89 4LIT AKG 4.11765
90 2VAR AMP 4.11765
91 2AXR ABL 4.11765
92 2WL9 MBD 4.11765
93 3B6O TMP 4.11765
94 1A05 IPM 4.11765
95 4MZU TYD 4.11765
96 5TPU TYD 4.31655
97 1DTL BEP 4.34783
98 1I7M PUT 4.47761
99 3DZ6 PUT 4.47761
100 2YMZ LAT 4.61538
101 2CM4 RCL 4.66667
102 1Q11 TYE 4.70588
103 3QSB 743 4.70588
104 2CH5 NAG 4.70588
105 4ZH7 FUC GAL NAG GAL FUC 4.70588
106 5JP0 BGC 4.70588
107 1ZM1 BGC BGC BGC 4.70588
108 5H9Q TD2 5.16129
109 6EWZ APC 5.29412
110 2PNC CLU 5.29412
111 5YJS SAL 5.29412
112 2CYB TYR 5.29412
113 3HPY MCT 5.29412
114 3JU6 ANP 5.29412
115 6GR0 F8W 5.29412
116 2HJ4 PNZ 5.29412
117 3NB0 G6P 5.29412
118 1ZNY GDP 5.29412
119 5GVR LMR 5.29412
120 2Y6Q I7T 5.29412
121 6GW4 CHO 5.88235
122 5LWY OLB 5.88235
123 3B9Z CO2 5.88235
124 4ZTD ALA GLY ALA GLY ALA 5.88235
125 1VRP ADP 5.88235
126 3WV6 GAL BGC 5.88235
127 5GLT BGC GAL NAG GAL 5.88235
128 5EXA 5SO 5.88235
129 2B4B B33 5.88235
130 3X01 AMP 5.88235
131 2NU8 COA 5.88235
132 3ZXE PGZ 6.01504
133 5U98 1KX 6.06061
134 3G08 FEE 6.06061
135 3HCH RSM 6.16438
136 2QL9 CIT 6.18557
137 4WVW SLT 6.25
138 3QUG GIX 6.34921
139 5KEW 6SB 6.38298
140 5C1M OLC 6.4
141 4MOB ADP 6.47059
142 6E1Q CFA 6.47059
143 2Z3U CRR 6.47059
144 2HI4 BHF 6.47059
145 5F7Y GLC GAL NAG GAL FUC A2G 6.47059
146 1F52 ADP 6.47059
147 5DYO FLU 6.47059
148 5H2U 1N1 6.47059
149 2G30 ALA ALA PHE 7.05882
150 1OS7 AKG 7.05882
151 3A16 PXO 7.05882
152 4FE2 AIR 7.05882
153 4FE2 ADP 7.05882
154 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 7.05882
155 2JDR L20 7.05882
156 2DHC DCE 7.05882
157 2QGI UDP 7.05882
158 4GKY MAN 7.05882
159 4MLO PAM 7.05882
160 3ZJX BOG 7.05882
161 2OJW ADP 7.05882
162 4IAW LIZ 7.64706
163 1Y42 TYR 7.64706
164 5EW9 5VC 7.64706
165 3SZB I1E 7.64706
166 4DXD 9PC 7.64706
167 1YRO UDP 7.64706
168 1QKQ MAN 7.74648
169 2QHS OCA 8.01688
170 3SAO DBH 8.125
171 1IS3 LAT 8.14815
172 2D6M LBT 8.1761
173 3L5R 47X 8.19672
174 2V0U FMN 8.21918
175 3CBC DBS 8.23529
176 5VNF VAL THR SER VAL VAL 8.23529
177 1YFS ALA 8.23529
178 1OI6 TMP 8.23529
179 3FW4 CAQ 8.23529
180 1ZY5 ANP 8.23529
181 5D9G GLU ASN LEU TYR PHE GLN 8.82353
182 1LSH PLD 8.82353
183 5JJU AMP 8.82353
184 1VJ7 GPX 8.82353
185 2I74 MAN MAN MAN MAN 8.82353
186 6DZN AE3 8.84956
187 4IEN GDP 9.20245
188 4DDY DN6 9.41177
189 1RZU ADP 9.41177
190 4A91 GLU 9.41177
191 3QXV MTX 9.52381
192 4Z3E GAL NGA GLA BGC GAL 10
193 3KYF 5GP 5GP 10
194 4YVN EBS 10
195 5CHR 4NC 10.219
196 5XLY C2E 10.5263
197 1SDW IYT 10.5882
198 3O0W MAN MAN MAN GLC 10.5882
199 1LQY BB2 10.5882
200 4YRI 4JH 11.1765
201 4D1J DGJ 11.1765
202 3GD9 GLC BGC BGC BGC 11.1765
203 5HWV MBN 11.5385
204 5CX6 CDP 11.7647
205 4YSX E23 11.7647
206 5LHT TIH 11.7647
207 1T0S BML 11.7647
208 5U0L 8YP 11.7647
209 4TS1 TYR 12.3529
210 4OYA 1VE 12.3529
211 3KJQ B94 12.6316
212 4L4J NAG NAG BMA MAN NAG 12.6697
213 5G48 1FL 12.9412
214 5T8U LPA 12.9412
215 3FW9 SLX 13.5294
216 5H9Y BGC BGC BGC BGC 14.1176
217 4EKQ NPO 14.1176
218 5EFW FMN 15
219 2HZL PYR 16.4706
220 1XIM XYL 17.0588
221 5KJW 53C 18.2353
222 4AIA ADK 18.2353
223 5W97 CHD 18.3673
224 3IWD M2T 19.1176
225 5FPE 3TR 19.4118
226 5WL1 CUY 19.4118
227 5WL1 D3D 19.4118
228 1DZK PRZ 20.3822
229 4YGF AZM 20.5882
230 3H0L ADP 24.1176
231 3JQ3 ADP 25.8824
232 6GMR F4K 27.6074
Pocket No.: 2; Query (leader) PDB : 6D6L; Ligand: FY4; Similar sites found with APoc: 63
This union binding pocket(no: 2) in the query (biounit: 6d6l.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5EZU MYR None
2 2Z77 HE7 None
3 2Y2B AH0 None
4 3MTX PGT None
5 1O6B ADP None
6 1GT4 UNA None
7 3OYW TDG None
8 5NFB 8VT None
9 5KTI TRE 6X6 None
10 2BS5 BGC GAL FUC None
11 4UYG 73B None
12 3WG3 A2G GAL NAG FUC None
13 1C1L GAL BGC None
14 1QH5 GBP 1.17647
15 2RJH DCS 1.76471
16 1LES GLC FRU 2.35294
17 3NV3 GAL NAG MAN 2.89855
18 5MTE BB2 2.91971
19 2OCI TYC 2.94118
20 4JIE BMA 2.94118
21 4LRJ ANP 2.95858
22 5F6U 5VK 3.18471
23 5J75 6GQ 3.40909
24 4WH9 3M8 3.52941
25 2WQN ADP 3.52941
26 5CX8 TG6 4.11765
27 5YXC CIT 4.11765
28 1WB4 SXX 4.11765
29 2RFI SAH 4.11765
30 2G36 TRP 4.11765
31 2GSR GTS 4.11765
32 1I1Q TRP 4.70588
33 4D4U FUC NDG GAL FUC 4.70588
34 4XAC AKG 4.70588
35 2IUW AKG 5.29412
36 5X7Q GLC GLC GLC GLC 5.29412
37 3KYG 5GP 5GP 5.29412
38 1Z6K OAA 5.29412
39 6BJ0 G6P 5.88235
40 1XF1 CIT 5.88235
41 4WN5 MVC 6.95652
42 3U1T MLI 7.05882
43 2WKQ FMN 7.05882
44 3FIU POP 7.05882
45 3NZ1 3NY 7.66284
46 3ITJ CIT 8.23529
47 1P72 THM 8.23529
48 4H2X G5A 8.23529
49 4FXQ G9L 8.82353
50 2E40 LGC 8.82353
51 1YKD CMP 9.41177
52 4DE3 DN8 9.41177
53 5Y4R C2E 9.65517
54 4B0T ADP 10
55 1U6R ADP 10.5882
56 3X27 TRP 13.5294
57 5H9Y BGC BGC BGC BGC BGC 14.1176
58 4YJK URA 14.7059
59 1MLD CIT 14.7059
60 2VQ5 HBA 14.7059
61 5Y02 MXN 20.5607
62 2WDQ CBE 20.9302
63 6E08 NAP 28.8235
Pocket No.: 3; Query (leader) PDB : 6D6L; Ligand: FY4; Similar sites found with APoc: 39
This union binding pocket(no: 3) in the query (biounit: 6d6l.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1KJ1 MAN None
2 1PCA CIT 2.35294
3 2CHT TSA 2.3622
4 4RT1 C2E 2.67857
5 4YZ5 SLT 2.94118
6 4FFG LBS 2.94118
7 4M51 BEZ 2.94118
8 4MA6 28E 3.18471
9 2WNF CG3 A2G GAL 3.52941
10 4LA7 A1O 3.52941
11 5JR6 01B PRO PRO ALA NH2 3.52941
12 2R5V HHH 3.52941
13 3EM0 CHD 3.62319
14 3KO0 TFP 3.9604
15 1OIK AKG 4.11765
16 6CS8 F9Y 4.11765
17 2BQP GLC 4.11765
18 3STK PLM 4.54545
19 3NV6 CAM 4.70588
20 5A1S FLC 4.70588
21 1CT9 AMP 4.70588
22 1X8X TYR 4.70588
23 5LUN OGA 4.70588
24 5L7V GNL 4.70588
25 1KTC NGA 5.29412
26 5VKI THR NGA GAL NAG 5.625
27 5HV7 RBL 5.88235
28 5OSW DIU 5.88235
29 4QCK ASD 5.88235
30 2HFU MEV 6.47059
31 5LVP ATP 7.64706
32 2D4V FLC 8.23529
33 5J32 IPM 9.41177
34 5ZQS XYP 10
35 5FWJ MMK 10
36 5AEW BNL 10
37 1VHW ADN 12.3529
38 2WHP HI6 18.2353
39 3V1S 0LH 19.4118
Pocket No.: 4; Query (leader) PDB : 6D6L; Ligand: FY4; Similar sites found with APoc: 56
This union binding pocket(no: 4) in the query (biounit: 6d6l.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5N8V KZZ None
2 1OW4 2AN None
3 5NNT DPV None
4 4OB6 S2T 1.76471
5 6A63 LAT 2.17391
6 3NX2 FER 2.38095
7 4URG C2E 2.39521
8 5N18 8HZ 2.75229
9 3CL7 HYN 2.94118
10 4G8R 96P 2.94118
11 4EIL FOL 2.94118
12 5DQW ADP 2.94118
13 4OIC A8S 2.94118
14 3UVD MB3 3.22581
15 1RJW ETF 3.52941
16 5Y79 3PG 3.52941
17 3UG4 AHR 3.52941
18 4OOP DUP 3.61446
19 3HYW DCQ 4.11765
20 1ZGS XMM 4.11765
21 4JX1 CAH 4.42478
22 6CZI 38E 4.46429
23 2HK9 SKM 4.70588
24 2B9F ADP 4.70588
25 4XT8 TMQ 5.29412
26 5LXB 7A9 5.29412
27 4WGF HX2 5.88235
28 3OJI PYV 5.88235
29 4MNS 2AX 6.28931
30 5UGW GSH 6.47059
31 5MOB A8S 6.47059
32 2PVF ACP 6.47059
33 3RLF MAL 6.47059
34 3P48 DUP 6.80272
35 4Y9T PA1 6.93642
36 2HW2 RFP 6.99301
37 1UNB PN1 7.05882
38 1UNB AKG 7.05882
39 5FQK 6NT 7.05882
40 3E81 SLB 8.53659
41 1D1G MTX 8.92857
42 2W9S TOP 9.93789
43 5KR7 6X9 10
44 5X20 AOT 11.7647
45 2O1O RIS 11.7647
46 4URX FK1 12.3529
47 2Y69 CHD 15.3846
48 5M36 9SZ 15.7895
49 6BR8 PGV 18.2353
50 6BR9 PGV 18.2353
51 5Z84 CHD 18.3673
52 5ZCO CHD 18.3673
53 1S68 AMP 18.8235
54 5Y02 HBX 20.5607
55 5MWE TCE 22.2222
56 6D5H FV7 22.7545
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