Receptor
PDB id Resolution Class Description Source Keywords
4F6X 1.98 Å EC: 2.5.1.96 CRYSTAL STRUCTURE OF DEHYDROSQUALENE SYNTHASE (CRTM) FROM S. COMPLEXED WITH BPH-1112 STAPHYLOCOCCUS AUREUS DEHYDROSQUALENE SYNTHASE VIRULENCE FACTOR BPH-1112 TRANSFTRANSFERASE INHIBITOR COMPLEX
Ref.: HIV-1 INTEGRASE INHIBITOR-INSPIRED ANTIBACTERIALS T ISOPRENOID BIOSYNTHESIS. ACS MED CHEM LETT V. 3 402 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:302;
A:303;
A:304;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TAR A:305;
Invalid;
none;
submit data
150.087 C4 H6 O6 [C@H]...
ZYL A:301;
Valid;
none;
ic50 = 45.3 uM
345.39 C19 H23 N O5 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZCQ 2.38 Å EC: 2.5.1.96 CRYSTAL STRUCTURE OF THE C(30) CAROTENOID DEHYDROSQUALENE SYNTHASE FROM STAPHYLOCOCCUS AUREUS COMPLEXED WITH B ISPHOSPHONATE BPH-652 STAPHYLOCOCCUS AUREUS CRTM CAROTENOID BIOSYNTHESIS STAPHYLOXANTHIN BIOSYNTHESISTRANSFERASE HEAD-TO-HEAD CONDENSATION BISPHOSPHONATE
Ref.: A CHOLESTEROL BIOSYNTHESIS INHIBITOR BLOCKS STAPHYLOCOCCUS AUREUS VIRULENCE. SCIENCE V. 319 1391 2008
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4EA0 - 651 C19 H21 N O c1ccc(cc1)....
2 2ZCR Ki = 135 nM B69 C20 H24 K3 O6 P S CCCCc1ccc(....
3 2ZCQ Ki = 1.5 nM B65 C16 H19 O7 P S c1ccc(cc1)....
4 4F6X ic50 = 45.3 uM ZYL C19 H23 N O5 CCCCCCOc1c....
5 3TFP - 03L C21 H14 Cl3 N O3 S c1ccc(c(c1....
6 2ZCS Ki = 6 nM B70 C16 H16 K3 O6 P S c1ccc(cc1)....
7 2ZY1 Ki = 0.04 uM 830 C17 H18 K2 N O5 P c1ccc(cc1)....
8 3W7F - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 3AE0 - GGS C20 H36 O6 P2 S CC(=CCC/C(....
10 3ACX - 673 C21 H27 N O CC(C)NCCCO....
11 3TFN Ki = 0.27 uM 2CJ C26 H32 N2 O3 c1ccc(cc1)....
12 4E9U Ki = 1.5 uM RWY C15 H13 N O2 S c1ccc(cc1)....
13 4F6V ic50 = 24 uM ZYM C19 H19 N O5 c1ccc(cc1)....
14 3NPR - PS7 C30 H52 O7 P2 CC(=CCC/C(....
15 3ADZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
16 3LGZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
17 3ACY - 702 C23 H25 O7 P S c1ccc(cc1)....
18 4EA1 Ki = 0.36 uM 3RX C22 H38 N2 CC(=CCC/C(....
19 4EA2 Ki = 0.36 uM RWZ C22 H38 N2 CC(=CCC/C(....
20 4E9Z - 651 C19 H21 N O c1ccc(cc1)....
21 3ACW - 651 C19 H21 N O c1ccc(cc1)....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4EA0 - 651 C19 H21 N O c1ccc(cc1)....
2 2ZCR Ki = 135 nM B69 C20 H24 K3 O6 P S CCCCc1ccc(....
3 2ZCQ Ki = 1.5 nM B65 C16 H19 O7 P S c1ccc(cc1)....
4 4F6X ic50 = 45.3 uM ZYL C19 H23 N O5 CCCCCCOc1c....
5 3TFP - 03L C21 H14 Cl3 N O3 S c1ccc(c(c1....
6 2ZCS Ki = 6 nM B70 C16 H16 K3 O6 P S c1ccc(cc1)....
7 2ZY1 Ki = 0.04 uM 830 C17 H18 K2 N O5 P c1ccc(cc1)....
8 3W7F - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 3AE0 - GGS C20 H36 O6 P2 S CC(=CCC/C(....
10 3ACX - 673 C21 H27 N O CC(C)NCCCO....
11 3TFN Ki = 0.27 uM 2CJ C26 H32 N2 O3 c1ccc(cc1)....
12 4E9U Ki = 1.5 uM RWY C15 H13 N O2 S c1ccc(cc1)....
13 4F6V ic50 = 24 uM ZYM C19 H19 N O5 c1ccc(cc1)....
14 3NPR - PS7 C30 H52 O7 P2 CC(=CCC/C(....
15 3ADZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
16 3LGZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
17 3ACY - 702 C23 H25 O7 P S c1ccc(cc1)....
18 4EA1 Ki = 0.36 uM 3RX C22 H38 N2 CC(=CCC/C(....
19 4EA2 Ki = 0.36 uM RWZ C22 H38 N2 CC(=CCC/C(....
20 4E9Z - 651 C19 H21 N O c1ccc(cc1)....
21 3ACW - 651 C19 H21 N O c1ccc(cc1)....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4EA0 - 651 C19 H21 N O c1ccc(cc1)....
2 2ZCR Ki = 135 nM B69 C20 H24 K3 O6 P S CCCCc1ccc(....
3 2ZCQ Ki = 1.5 nM B65 C16 H19 O7 P S c1ccc(cc1)....
4 4F6X ic50 = 45.3 uM ZYL C19 H23 N O5 CCCCCCOc1c....
5 3TFP - 03L C21 H14 Cl3 N O3 S c1ccc(c(c1....
6 2ZCS Ki = 6 nM B70 C16 H16 K3 O6 P S c1ccc(cc1)....
7 2ZY1 Ki = 0.04 uM 830 C17 H18 K2 N O5 P c1ccc(cc1)....
8 3W7F - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 3AE0 - GGS C20 H36 O6 P2 S CC(=CCC/C(....
10 3ACX - 673 C21 H27 N O CC(C)NCCCO....
11 3TFN Ki = 0.27 uM 2CJ C26 H32 N2 O3 c1ccc(cc1)....
12 4E9U Ki = 1.5 uM RWY C15 H13 N O2 S c1ccc(cc1)....
13 4F6V ic50 = 24 uM ZYM C19 H19 N O5 c1ccc(cc1)....
14 3NPR - PS7 C30 H52 O7 P2 CC(=CCC/C(....
15 3ADZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
16 3LGZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
17 3ACY - 702 C23 H25 O7 P S c1ccc(cc1)....
18 4EA1 Ki = 0.36 uM 3RX C22 H38 N2 CC(=CCC/C(....
19 4EA2 Ki = 0.36 uM RWZ C22 H38 N2 CC(=CCC/C(....
20 4E9Z - 651 C19 H21 N O c1ccc(cc1)....
21 3ACW - 651 C19 H21 N O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZYL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ZYL 1 1
2 TH9 0.425532 0.692308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZCQ; Ligand: B65; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2zcq.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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