Receptor
PDB id Resolution Class Description Source Keywords
3H78 1.7 Å EC: 2.3.1.180 CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PQSD C112A MUTANT IN COMPLEX WITH ANTHRANILIC ACID PSEUDOMONAS AERUGINOSA PAO1 PQSD PQS ANTHRANILIC ACID ANTHRANILOYL-COA TRANSFERASE
Ref.: STRUCTURE OF PQSD, A PSEUDOMONAS QUINOLONE SIGNAL BIOSYNTHETIC ENZYME, IN COMPLEX WITH ANTHRANILATE. BIOCHEMISTRY V. 48 8644 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BE2 A:350;
B:350;
B:351;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
137.136 C7 H7 N O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H78 1.7 Å EC: 2.3.1.180 CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PQSD C112A MUTANT IN COMPLEX WITH ANTHRANILIC ACID PSEUDOMONAS AERUGINOSA PAO1 PQSD PQS ANTHRANILIC ACID ANTHRANILOYL-COA TRANSFERASE
Ref.: STRUCTURE OF PQSD, A PSEUDOMONAS QUINOLONE SIGNAL BIOSYNTHETIC ENZYME, IN COMPLEX WITH ANTHRANILATE. BIOCHEMISTRY V. 48 8644 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3H77 - COW C28 H41 N8 O17 P3 S CC(C)(CO[P....
2 3H78 - BE2 C7 H7 N O2 c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3H77 - COW C28 H41 N8 O17 P3 S CC(C)(CO[P....
2 3H78 - BE2 C7 H7 N O2 c1ccc(c(c1....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5BQS ic50 = 2.3 uM 4VN C18 H19 Cl N2 O3 c1cc(c(cc1....
2 3H77 - COW C28 H41 N8 O17 P3 S CC(C)(CO[P....
3 3H78 - BE2 C7 H7 N O2 c1ccc(c(c1....
4 1HND - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 5BNM ic50 = 15 uM 4VK C20 H19 N O3 S c1ccc(cc1)....
6 1MZS ic50 = 7 uM 669 C22 H21 Cl2 N O5 c1cc(c(c(c....
7 1HNH - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2EFT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 2GYO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5BNR ic50 = 0.53 uM 4VL C18 H19 F N2 O3 c1cc(c(cc1....
11 1HNJ - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
12 4Z8D ic50 = 6 uM 4LB C16 H20 Cl N O4 c1ccc(c(c1....
13 5BNS ic50 = 0.095 uM 4VM C28 H27 F N4 O2 c1cc2cc(cc....
14 3IL6 ic50 = 0.27 uM B83 C27 H28 N2 O4 C[C@@H]1C[....
15 1HZP - DAO C12 H24 O2 CCCCCCCCCC....
16 1U6S - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BE2; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 BE2 1 1
2 VNJ 0.586207 0.68
3 61M 0.542857 0.709677
4 KLW 0.516129 0.642857
5 KYN 0.475 0.628571
6 6F0 0.457143 0.821429
7 6M1 0.457143 0.958333
8 12T 0.457143 0.884615
9 3HA 0.428571 0.793103
10 17C 0.416667 0.758621
11 3M0 0.416667 0.958333
12 5RG 0.416667 0.851852
13 3F0 0.416667 0.851852
14 4SV 0.416667 0.793103
15 4M0 0.405405 0.958333
16 5M0 0.405405 0.958333
17 FA0 0.405405 0.851852
18 SX1 0.405405 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H78; Ligand: BE2; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 3h78.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.02497 0.41548 None
2 3GUZ PAF 0.01796 0.42406 1.70455
3 5LUN OGA 0.04463 0.40017 1.70455
4 2B4B B33 0.03403 0.40371 1.75439
5 5NE2 DGL 0.03641 0.40814 1.79856
6 4RW3 SHV 0.02354 0.42572 1.98676
7 1U3R 338 0.006972 0.41798 2.48963
8 2YJD YJD 0.01248 0.40969 2.5
9 1ONX ASP 0.02334 0.41529 3.34262
10 5DKK FMN 0.01074 0.40293 3.44828
11 5DXE EST 0.002742 0.4449 4.21456
12 2WYA HMG 0.000002018 0.52799 4.45682
13 2A19 ANP 0.02028 0.41032 5.71429
14 2P8U COA 0.0005164 0.40945 6.40669
15 1XPM HMG 0.000001111 0.52944 6.56566
16 1XPM CAA 0.000006786 0.49514 6.56566
17 1XPK HMG 0.0000008051 0.53927 6.70103
18 1XPK CAA 0.000007519 0.48339 6.70103
19 5M0T AKG 0.01084 0.43748 6.80272
20 5CQG 55C 0.02236 0.41784 7.79944
21 4JD3 PLM 0.0001053 0.47808 8.49858
22 4JD3 COA 0.00009192 0.47808 8.49858
23 3O8M BGC 0.01292 0.42024 8.91365
24 2HFU MEV 0.04355 0.40216 9.33735
25 4RJD TFP 0.0432 0.40094 10.6061
26 3X27 TRP 0.01847 0.42265 14.0299
27 1YSL COA 0.0001845 0.41445 15.0418
28 5WX3 COA 0.000611 0.44267 23.3983
29 1D6H COA 0.0004982 0.45089 30.0836
30 2D3M COA 0.00138 0.43855 34.8189
Pocket No.: 2; Query (leader) PDB : 3H78; Ligand: BE2; 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: 3h78.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3H78; Ligand: BE2; 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: 3h78.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback