Receptor
PDB id Resolution Class Description Source Keywords
3QP8 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF CVIR (CHROMOBACTERIUM VIOLACEUM 12472) BINDING DOMAIN BOUND TO C10-HSL CHROMOBACTERIUM VIOLACEUM QUORUM SENSING AGONIST ANTAGONIST LUXR ACYLATED HOMOSERILACTONE TRANSCRIPTION FACTOR DNA BINDING PROTEIN LIGAND DOMAIN SIGNAL RECEPTOR QUORUM SENSING TRANSCRIPTION RECEPDECANOYL-L-HOMOSERINE LACTONE TRANSCRIPTION
Ref.: A STRATEGY FOR ANTAGONIZING QUORUM SENSING. MOL.CELL V. 42 199 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HL0 A:1;
B:2;
C:3;
D:188;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
255.353 C14 H25 N O3 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QP8 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF CVIR (CHROMOBACTERIUM VIOLACEUM 12472) BINDING DOMAIN BOUND TO C10-HSL CHROMOBACTERIUM VIOLACEUM QUORUM SENSING AGONIST ANTAGONIST LUXR ACYLATED HOMOSERILACTONE TRANSCRIPTION FACTOR DNA BINDING PROTEIN LIGAND DOMAIN SIGNAL RECEPTOR QUORUM SENSING TRANSCRIPTION RECEPDECANOYL-L-HOMOSERINE LACTONE TRANSCRIPTION
Ref.: A STRATEGY FOR ANTAGONIZING QUORUM SENSING. MOL.CELL V. 42 199 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 3QP8 - HL0 C14 H25 N O3 CCCCCCCCCC....
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 3QP4 - HL0 C14 H25 N O3 CCCCCCCCCC....
2 3QP1 - HL6 C10 H17 N O3 CCCCCC(=O)....
3 3QP2 - HTF C12 H21 N O3 CCCCCCCC(=....
4 3QP8 - HL0 C14 H25 N O3 CCCCCCCCCC....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3QP4 - HL0 C14 H25 N O3 CCCCCCCCCC....
2 3QP1 - HL6 C10 H17 N O3 CCCCCC(=O)....
3 3QP2 - HTF C12 H21 N O3 CCCCCCCC(=....
4 3QP8 - HL0 C14 H25 N O3 CCCCCCCCCC....
5 3QP6 - HL6 C10 H17 N O3 CCCCCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HL0; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 HL0 1 1
2 HTF 1 1
3 HL6 0.844444 0.97619
4 OHN 0.672727 0.913043
5 3M5 0.672727 0.913043
6 HL4 0.659574 0.904762
7 HT5 0.6 0.72
8 A9M 0.442308 0.625
9 140 0.407407 0.680851
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QP8; Ligand: HL0; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 3qp8.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KFF ZBT 0.001659 0.45622 None
2 3KFF XBT 0.001659 0.45622 None
3 5KEW 6SB 0.003239 0.44391 None
4 1NB9 RBF 0.01314 0.41774 None
5 3SAO DBH 0.01163 0.41578 None
6 5FBN 5WF 0.01693 0.40817 None
7 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.00318 0.40481 None
8 1K12 FUC 0.01432 0.40107 None
9 4FHD EEM 0.02106 0.40136 1.08696
10 3Q8G PEE 0.03709 0.40699 1.63043
11 4XMF HSM 0.01417 0.40403 1.63043
12 4K7O EKZ 0.01118 0.40205 1.78571
13 4M1U A2G MBG 0.007798 0.41745 2.17391
14 4OCT AKG 0.01152 0.405 2.17391
15 2QZT PLM 0.01284 0.4078 2.7027
16 4IAW LIZ 0.006292 0.41756 2.71739
17 5L7G 6QE 0.005762 0.41644 2.71739
18 3G58 988 0.01432 0.40048 2.71739
19 2Q8C AKG 0.004015 0.44086 3.26087
20 2Q8E OGA 0.005342 0.43389 3.26087
21 2OS2 OGA 0.005447 0.43336 3.26087
22 2YBP 2HG 0.005898 0.43159 3.26087
23 4EIP FAD 0.01406 0.42279 3.26087
24 4GQP B40 0.01111 0.41392 3.26087
25 3WG3 A2G GAL NAG FUC 0.002831 0.44817 3.37079
26 1NX4 AKG 0.01182 0.41484 3.80435
27 4RFR RHN 0.005948 0.4104 3.80435
28 1TPY 16A 0.006629 0.40426 3.80435
29 2ITM XUL 0.01567 0.41871 4.34783
30 4S00 AKR 0.02125 0.4015 4.34783
31 2AXR ABL 0.02049 0.40091 4.34783
32 3OYW TDG 0.005009 0.4321 4.47761
33 5A89 FMN 0.008565 0.43072 4.48718
34 5A89 ADP 0.008565 0.43072 4.48718
35 4K55 H6P 0.004958 0.43179 4.83871
36 1Y0G 8PP 0.002736 0.45499 4.8913
37 4NPL AKG 0.01442 0.41137 4.8913
38 2ZL7 FUC GAL NGA 0.01487 0.40826 4.8913
39 4MNS 2AX 0.0178 0.41935 5.03145
40 1DZK PRZ 0.004021 0.4139 5.09554
41 5T7I LAT NAG GAL 0.01891 0.40466 5.16129
42 1SN0 T44 0.01021 0.40342 5.38462
43 4X5S AZM 0.00753 0.42787 5.43478
44 4RL0 3S0 0.006254 0.42231 5.43478
45 4X6F 3XU 0.01656 0.41383 5.43478
46 3NW7 LGV 0.02718 0.40773 5.43478
47 5AIG VPR 0.01491 0.40378 5.6
48 2YMZ LAT 0.008426 0.41052 6.15385
49 3VMG 9CA 0.009682 0.4045 6.52174
50 2XEM SSV 0.008881 0.41041 6.66667
51 5HZX 2GE 0.003117 0.43211 6.81818
52 4WVW SLT 0.004599 0.43089 6.94444
53 3OPT AKG 0.01606 0.40845 7.06522
54 2QL9 CIT 0.007406 0.42889 7.2165
55 5KR7 6X9 0.007458 0.40979 8.15217
56 4CPA GLY 0.01753 0.40346 8.15217
57 4D1J DGJ 0.01696 0.40508 8.69565
58 4OPC FDA 0.02449 0.43601 9.23913
59 2GJ5 VD3 0.01878 0.40919 9.25926
60 1Z03 OCH 0.01154 0.41384 9.78261
61 1ULE GLA GAL NAG 0.003849 0.44322 10
62 1QY1 PRZ 0.006074 0.41368 10.3448
63 2ET1 GLV 0.003931 0.4392 10.8696
64 4OMJ 2TX 0.004349 0.43518 10.8696
65 1YIQ PQQ 0.01037 0.4031 12.5
66 5U98 1KX 0.01337 0.41935 13.0435
67 5JNN 6LM 0.01197 0.40347 14.6739
68 2WA4 069 0.001628 0.44053 15.7609
69 5A61 3PO 0.007144 0.41066 17.3913
70 1Q6I FK5 0.0139 0.40529 20.5357
Pocket No.: 2; Query (leader) PDB : 3QP8; Ligand: HL0; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3qp8.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3QP8; Ligand: HL0; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3qp8.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3QP8; Ligand: HL0; Similar sites found: 38
This union binding pocket(no: 4) in the query (biounit: 3qp8.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.003662 0.42835 None
2 4JH6 FCN 0.01283 0.40898 None
3 1GEG GLC 0.0002422 0.42309 1.08696
4 4CIB 7UZ 0.01716 0.4096 1.63043
5 4JYM KKN 0.007007 0.43655 2.17391
6 3MTX PGT 0.01548 0.40445 2.64901
7 1KPG 16A 0.003281 0.41602 2.71739
8 1ZPD CIT 0.01796 0.41193 2.71739
9 1C9K 5GP 0.01333 0.40394 2.77778
10 4EIP K2C 0.02578 0.40824 3.26087
11 1SR7 MOF 0.007853 0.41817 3.80435
12 3B9Z CO2 0.03431 0.41214 3.80435
13 5W10 CMP 0.004749 0.41101 3.80435
14 5HSS 64Z 0.01896 0.40057 3.80435
15 4QPW XYP XYP XYP 0.03058 0.41114 4.22535
16 3HCN CHD 0.03758 0.40018 4.34783
17 1TZD ADP 0.007754 0.42905 4.8913
18 5A3Y VAL LYS 0.009877 0.42103 4.8913
19 3RGA LSB 0.005848 0.40876 4.8913
20 2I7O REQ 0.005084 0.46865 5.46875
21 5AHS SIN 0.006656 0.43058 5.97826
22 2IF8 ADP 0.01209 0.4148 5.97826
23 1OW4 2AN 0.005846 0.42117 6.20155
24 3TDC 0EU 0.0002363 0.47517 6.52174
25 3IT1 TLA 0.01608 0.40972 6.52174
26 3HX3 RET 0.007086 0.40141 6.52174
27 2JG1 TA6 0.01607 0.40003 6.52174
28 2BCG GER 0.01328 0.40823 7.6087
29 4B7P 9UN 0.03143 0.40243 7.6087
30 3CV2 OXL 0.01987 0.40051 7.6087
31 3A16 PXO 0.008474 0.41329 8.15217
32 4I9B 1KA 0.003469 0.43436 8.69565
33 1OFL NGK GCD 0.02598 0.40142 9.23913
34 5N18 8HZ 0.003584 0.44346 10.0917
35 2VFT SOR 0.008233 0.41402 11.413
36 3OJI PYV 0.001425 0.41894 15.2174
37 2HFK E4H 0.023 0.40059 16.3043
38 5DG2 GAL GLC 0.006301 0.42694 20.7407
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