Receptor
PDB id Resolution Class Description Source Keywords
3IX8 1.8 Å NON-ENZYME: TRANSCRIPT_TRANSLATE LASR-TP3 COMPLEX PSEUDOMONAS AERUGINOSA QUORUM SENSING TRIPHENYL MIMIC ACTIVATOR DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION
Ref.: MOLECULAR BASIS FOR THE RECOGNITION OF STRUCTURALLY DISTINCT AUTOINDUCER MIMICS BY THE PSEUDOMONAS AERUGINOSA LASR QUORUM-SENSING SIGNALING RECEPTOR. CHEM.BIOL. V. 16 961 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TX3 A:174;
B:174;
C:174;
D:174;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
537.628 C22 H16 Br2 Cl N O3 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IX8 1.8 Å NON-ENZYME: TRANSCRIPT_TRANSLATE LASR-TP3 COMPLEX PSEUDOMONAS AERUGINOSA QUORUM SENSING TRIPHENYL MIMIC ACTIVATOR DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION
Ref.: MOLECULAR BASIS FOR THE RECOGNITION OF STRUCTURALLY DISTINCT AUTOINDUCER MIMICS BY THE PSEUDOMONAS AERUGINOSA LASR QUORUM-SENSING SIGNALING RECEPTOR. CHEM.BIOL. V. 16 961 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 3JPU - TY4 C22 H15 Br Cl3 N O3 Cc1cc(cc(c....
2 3IX8 - TX3 C22 H16 Br2 Cl N O3 Cc1ccccc1C....
3 2UV0 - OHN C16 H27 N O4 CCCCCCCCCC....
4 3IX4 - TX1 C21 H13 Br2 Cl N2 O5 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 222 families.
1 3JPU - TY4 C22 H15 Br Cl3 N O3 Cc1cc(cc(c....
2 3IX8 - TX3 C22 H16 Br2 Cl N O3 Cc1ccccc1C....
3 2UV0 - OHN C16 H27 N O4 CCCCCCCCCC....
4 3IX4 - TX1 C21 H13 Br2 Cl N2 O5 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 185 families.
1 3JPU - TY4 C22 H15 Br Cl3 N O3 Cc1cc(cc(c....
2 3IX8 - TX3 C22 H16 Br2 Cl N O3 Cc1ccccc1C....
3 2UV0 - OHN C16 H27 N O4 CCCCCCCCCC....
4 3IX4 - TX1 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TX3; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TX3 1 1
2 TX1 0.597701 0.678571
3 TY4 0.586207 0.951219
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IX8; Ligand: TX3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ix8.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IX8; Ligand: TX3; Similar sites found: 99
This union binding pocket(no: 2) in the query (biounit: 3ix8.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RYV ZEA 0.005627 0.43416 None
2 1KDK DHT 0.003021 0.41608 None
3 5N8V KZZ 0.01706 0.41421 None
4 3MTX PGT 0.003091 0.41369 None
5 3K3K A8S 0.006666 0.40787 None
6 3KFF XBT 0.00496 0.44671 1.23457
7 3IA4 MTX 0.01262 0.40894 1.23457
8 4TW7 37K 0.0007347 0.4312 1.5625
9 4XMF HSM 0.005564 0.40912 1.7341
10 1JL0 PUT 0.0049 0.45822 2.09581
11 1QY1 PRZ 0.001366 0.43409 2.31214
12 4URG C2E 0.03259 0.40603 2.39521
13 2Z9I GLY ALA THR VAL 0.015 0.41552 2.46914
14 5N18 8HZ 0.03219 0.40339 2.75229
15 4G8R 96P 0.01211 0.43133 2.89017
16 4EIL FOL 0.006513 0.42261 2.89017
17 4FFG 0U8 0.02506 0.40975 2.89017
18 3EUF BAU 0.01357 0.40744 2.89017
19 2QHV OC9 0.02567 0.40509 2.89017
20 1Y7P RIP 0.01199 0.40485 2.89017
21 5UC9 MYR 0.02745 0.40358 2.89017
22 3ZGJ RMN 0.02979 0.40175 2.89017
23 3OQJ 3CX 0.03626 0.40125 2.89017
24 4BQY FNT 0.009564 0.40103 2.89017
25 5KBE IPH 0.03799 0.40017 2.89017
26 2VDF OCT 0.00001372 0.5987 3.46821
27 4WVO 3UZ 0.0007765 0.42537 3.46821
28 4LA7 A1O 0.001407 0.42323 3.46821
29 1VPD TLA 0.02414 0.409 3.46821
30 5U0L 8YP 0.03155 0.40675 3.46821
31 1K0E TRP 0.01538 0.40485 3.46821
32 4R29 SAM 0.02401 0.40269 3.46821
33 2HZQ STR 0.04109 0.4006 3.46821
34 3DFR MTX 0.007838 0.42277 3.7037
35 5FUI APY 0.00588 0.45205 3.78788
36 3KO0 TFP 0.03805 0.40871 3.9604
37 4WOE ADP 0.0004535 0.5046 4.04624
38 2CYC TYR 0.00137 0.47941 4.04624
39 2WA4 069 0.00492 0.4326 4.04624
40 3HYW DCQ 0.02936 0.41147 4.04624
41 1I7M PUT 0.009025 0.43527 4.47761
42 1Q11 TYE 0.00109 0.4811 4.62428
43 5JP0 BGC 0.02569 0.40918 4.62428
44 3PUR 2HG 0.03761 0.40076 4.62428
45 3RY9 1CA 0.01387 0.40015 4.62428
46 3MEH THP 0.01192 0.4139 4.8951
47 4EJ1 FOL 0.005978 0.42048 5.03145
48 5H9Q TD2 0.006759 0.4335 5.16129
49 2CYB TYR 0.001699 0.47474 5.20231
50 1JQN DCO 0.01722 0.40611 5.20231
51 2X1L MET 0.03483 0.4029 5.20231
52 3B9Z CO2 0.002687 0.44852 5.78035
53 3WV6 GAL BGC 0.002056 0.43778 5.78035
54 4DS8 A8S 0.005813 0.42495 5.78035
55 3OJI PYV 0.001033 0.40686 5.78035
56 2QLU ADE 0.03646 0.40286 5.78035
57 5HZX 2GE 0.02386 0.40283 5.78035
58 4WVW SLT 0.01036 0.42281 6.25
59 3QUG GIX 0.01434 0.41808 6.34921
60 5UGW GSH 0.01085 0.45646 6.35838
61 3E0M SER HIS MET ALA GLU ILE 0.008856 0.42878 6.35838
62 2HI4 BHF 0.003918 0.42513 6.35838
63 5MOB A8S 0.009301 0.42329 6.35838
64 5H06 MAL 0.0368 0.40554 6.35838
65 5H2U 1N1 0.01659 0.40328 6.35838
66 5KEW 6SB 0.004589 0.45011 6.38298
67 4FE2 AIR 0.01356 0.41512 6.93642
68 5FQK 6NT 0.02805 0.40758 6.93642
69 3ZJX BOG 0.0389 0.40178 6.93642
70 4WN5 MVC 0.004566 0.40857 6.95652
71 4DXD 9PC 0.001534 0.43565 7.51445
72 4IAW LIZ 0.008494 0.42526 7.51445
73 1Y42 TYR 0.01889 0.41623 7.51445
74 3NZ1 3NY 0.006682 0.43599 7.66284
75 2QHS OCA 0.02486 0.40193 8.01688
76 5FAG PPI 0.004156 0.42396 8.09249
77 4H2X G5A 0.004696 0.41794 8.09249
78 3IX9 MTX 0.007666 0.41188 8.09249
79 3L9R L9R 0.006327 0.40693 8.16327
80 4OFG PCG 0.01435 0.40998 8.33333
81 5JJU AMP 0.007724 0.42308 8.67052
82 5D9G GLU ASN LEU TYR PHE GLN 0.01302 0.42022 8.67052
83 4A91 GLU 0.004343 0.43693 9.24856
84 5J32 IPM 0.03703 0.40042 9.24856
85 3KYF 5GP 5GP 0.004294 0.44 9.82659
86 4YVN EBS 0.01198 0.42936 9.82659
87 4Z3E GAL NGA GLA BGC GAL 0.01526 0.41855 9.82659
88 3ANY 2A3 0.03997 0.401 9.82659
89 5CHR 4NC 0.03714 0.40269 10.219
90 2YKL NLD 0.01694 0.40646 10.4046
91 5CX6 CDP 0.01547 0.42273 11.5607
92 4TS1 TYR 0.03032 0.40537 12.1387
93 3KDJ A8S 0.008519 0.40643 15.0289
94 1RYD GLC 0.01476 0.42718 15.6069
95 2ZCQ B65 0.0116 0.40184 16.185
96 5KJW 53C 0.001542 0.47516 17.9191
97 4AIA ADK 0.01763 0.41193 17.9191
98 5MWE TCE 0.02779 0.40738 22.2222
99 4Q5H ANP 0.009371 0.40791 28.8462
Pocket No.: 3; Query (leader) PDB : 3IX8; Ligand: TX3; Similar sites found: 29
This union binding pocket(no: 3) in the query (biounit: 3ix8.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BRN SRO 0.02318 0.41035 None
2 3ZPG 5GP 0.0166 0.40123 1.15607
3 4OCT AKG 0.01422 0.41264 1.7341
4 3IHB GLU 0.01066 0.42879 2.89017
5 3T5M AMP 0.03543 0.40184 2.89017
6 4LRJ ANP 0.0103 0.40802 2.95858
7 5F6U 5VK 0.03057 0.40155 3.18471
8 4YG6 GAL NAG 0.0214 0.4026 3.68098
9 3QRC SCR 0.00529 0.42671 3.82166
10 1NW4 IMH 0.027 0.40257 4.04624
11 1DTL BEP 0.01935 0.40222 4.34783
12 4D52 GIV 0.01083 0.42653 4.62428
13 4D52 GXL 0.01083 0.42653 4.62428
14 1I1Q TRP 0.02209 0.40704 4.62428
15 2CH5 NAG 0.02144 0.40004 4.62428
16 3AIH BMA MAN MAN 0.02731 0.40278 4.83871
17 5L6G XYP 0.01706 0.41114 5.20231
18 5GVR LMR 0.03042 0.40107 5.20231
19 3KYG 5GP 5GP 0.01518 0.40021 5.20231
20 2B4B B33 0.01595 0.41834 5.84795
21 5U98 1KX 0.009459 0.41856 6.06061
22 2HFU MEV 0.03627 0.40068 6.35838
23 3RV5 DXC 0.008735 0.40728 6.74157
24 2X32 OTP 0.01367 0.40385 9.24856
25 3B6R ADP 0.01276 0.40372 9.24856
26 1RZU ADP 0.02449 0.40087 9.24856
27 4YSX E23 0.01074 0.42765 11.5607
28 4OYA 1VE 0.0236 0.40333 12.1387
29 3X27 TRP 0.01412 0.42265 13.2948
Pocket No.: 4; Query (leader) PDB : 3IX8; Ligand: TX3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ix8.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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