Receptor
PDB id Resolution Class Description Source Keywords
3ACW 1.63 Å EC: 2.5.1.96 CRYSTAL STRUCTURE OF THE C(30) CAROTENOID DEHYDROSQUALENE SY FROM STAPHYLOCOCCUS AUREUS COMPLEXED WITH BPH-651 STAPHYLOCOCCUS AUREUS CRTM CAROTENOID BIOSYNTHESIS STAPHYLOXANTHIN BIOSYNTHESISTRANSFERASE HEAD-TO-HEAD CONDENSATION INHIBITOR TRANSFERTRANSFERASE INHIBITOR COMPLEX
Ref.: MECHANISM OF ACTION AND INHIBITION OF DEHYDROSQUALE SYNTHASE PROC.NATL.ACAD.SCI.USA V. 107 21337 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
651 A:1001;
Valid;
none;
submit data
279.376 C19 H21 N O c1ccc...
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 (2D)
Ligand no: 1; Ligand: 651; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 651 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 651; Similar ligands found: 33
No: Ligand Similarity coefficient
1 2OX 0.9044
2 3K1 0.8955
3 SYD 0.8914
4 PIC 0.8885
5 PZJ 0.8882
6 PB2 0.8879
7 BP5 0.8853
8 5OD 0.8845
9 TKT 0.8807
10 1OT 0.8779
11 ARZ 0.8737
12 BON 0.8702
13 ZUF 0.8682
14 S45 0.8673
15 CT0 0.8669
16 VGV 0.8668
17 SQG 0.8665
18 1V6 0.8654
19 6NF 0.8640
20 BSU 0.8640
21 MI2 0.8640
22 CWB 0.8627
23 ESJ 0.8609
24 PTR 0.8608
25 BC5 0.8601
26 RYX 0.8600
27 246 0.8583
28 Q3Q 0.8571
29 1CE 0.8571
30 RYJ 0.8548
31 C5F 0.8537
32 R18 0.8535
33 TEF 0.8531
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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