Receptor
PDB id Resolution Class Description Source Keywords
3ae0 2.37 Å EC: 2.5.1.96 CRYSTAL STRUCTURE OF THE C(30) CAROTENOID DEHYDROSQUALENE SY FROM STAPHYLOCOCCUS AUREUS COMPLEXED WITH GERANYLGERANYL T HIOPYROPHOSPHATE STAPHYLOCOCCUS AUREUS CRTM CAROTENOID BIOSYNTHESIS STAPHYLOXANTHIN BIOSYNTHESISTRANSFERASE HEAD-TO-HEAD CONDENSATION GERANYLGERANYL THIOPYROPHOSPHATE GGSPP
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
GGS A:1002;
B:1004;
A:1001;
B:1003;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
466.509 C20 H36 O6 P2 S CC(=C...
MG A:1006;
B:1009;
A:1005;
A:1007;
B:1008;
B:1010;
 Invalid;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
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: GGS; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 GGS 1 1
2 FPS 1 1
3 GST 0.911111 0.975
4 AG8 0.701754 0.816327
5 DST 0.5625 0.85
6 OTP 0.551724 0.860465
7 ZTP 0.551724 0.860465
8 VTP 0.551724 0.860465
9 FPP 0.551724 0.880952
10 GRG 0.551724 0.880952
11 0K3 0.54717 0.790698
12 FJP 0.54717 0.809524
13 DSL 0.54717 0.790698
14 HZZ 0.490566 0.785714
15 GPP 0.482759 0.857143
16 FFF 0.476923 0.822222
17 FHP 0.473684 0.704545
18 FGG 0.469697 0.822222
19 ELR 0.455882 0.840909
20 ELU 0.455882 0.840909
21 2CF 0.454545 0.822222
22 FPF 0.454545 0.822222
23 MGM 0.449275 0.685185
24 3E9 0.441176 0.840909
25 FPQ 0.426471 0.734694
26 FII 0.41791 0.6
27 PS7 0.405063 0.804348
28 749 0.403509 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: GGS; Similar ligands found: 0
No: Ligand Similarity coefficient
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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