Receptor
PDB id Resolution Class Description Source Keywords
5HC8 1.87 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LAVANDULYL DIPHOSPHATE SYNTHASE FROM LA INTERMEDIA IN COMPLEX WITH DIMETHYLALLYL DIPHOSPHATE LAVANDULA LANATA SUBSTRATE BINDING PRENYLTRANSFERASE SUBSTRATE TRANSFERASE
Ref.: STRUCTURE AND FUNCTION OF A "HEAD-TO-MIDDLE" PRENYLTRANSFERASE: LAVANDULYL DIPHOSPHATE SYNTHASE ANGEW.CHEM.INT.ED.ENGL. V. 55 4721 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:401;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PIS A:402;
Valid;
none;
submit data
193.033 H3 O6 P2 S OP(=O...
SO4 A:404;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
61G A:403;
Valid;
none;
submit data
68.117 C5 H8 CC(=C...
ISY A:405;
Valid;
none;
submit data
262.158 C5 H12 O6 P2 S CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HC8 1.87 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LAVANDULYL DIPHOSPHATE SYNTHASE FROM LA INTERMEDIA IN COMPLEX WITH DIMETHYLALLYL DIPHOSPHATE LAVANDULA LANATA SUBSTRATE BINDING PRENYLTRANSFERASE SUBSTRATE TRANSFERASE
Ref.: STRUCTURE AND FUNCTION OF A "HEAD-TO-MIDDLE" PRENYLTRANSFERASE: LAVANDULYL DIPHOSPHATE SYNTHASE ANGEW.CHEM.INT.ED.ENGL. V. 55 4721 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5HC8 - PIS H3 O6 P2 S OP(=O)(O)O....
2 5HC7 - DST C5 H14 O6 P2 S CC(C)CCS[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5HC8 - PIS H3 O6 P2 S OP(=O)(O)O....
2 5HC7 - DST C5 H14 O6 P2 S CC(C)CCS[P....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2E9D - B76 C20 H20 O8 P2 c1ccc(cc1)....
2 1X09 Kd = 520 uM IPE C5 H12 O7 P2 CC(=C)CCO[....
3 3TH8 - TH9 C19 H27 N O5 CCCCCCOc1c....
4 5CQJ ic50 = 7.5 uM 53Q C21 H17 Cl O COc1ccc(cc....
5 1V7U - FPP C15 H28 O7 P2 CC(=CCC/C(....
6 2E9C - B75 C24 H23 N O9 P2 S c1ccc2cc(c....
7 2E9A - B28 C20 H20 O7 P2 c1ccc(cc1)....
8 1X06 - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 1X07 Kd = 520 uM IPE C5 H12 O7 P2 CC(=C)CCO[....
10 2E98 - B29 C20 H18 O8 P2 c1ccc2c(c1....
11 3WYJ ic50 = 1.9 uM H78 C34 H36 N2 O18 P4 S2 c1cc(cc(c1....
12 1X08 Kd = 520 uM IPE C5 H12 O7 P2 CC(=C)CCO[....
13 2E99 - B08 C20 H20 O7 P2 c1ccc(cc1)....
14 4ONC Kd = 410 nM 40B C19 H18 O7 P2 c1ccc(cc1)....
15 2VG3 - GPP C10 H20 O7 P2 CC(=CCC/C(....
16 5HC8 - PIS H3 O6 P2 S OP(=O)(O)O....
17 5HC7 - DST C5 H14 O6 P2 S CC(C)CCS[P....
18 4Q9O Kd = 1.7 uM 2ZW C20 H19 Cl N2 O2 Cc1c(c(no1....
19 4Q9M Kd = 66 nM 2ZW C20 H19 Cl N2 O2 Cc1c(c(no1....
20 4U82 ic50 = 0.39 uM FPS C15 H28 O6 P2 S CC(=CCC/C(....
21 2VG1 - FPP C15 H28 O7 P2 CC(=CCC/C(....
22 2VG0 - GPP C10 H20 O7 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PIS 1 1
2 PPV 0.642857 0.84
3 3PO 0.5 0.84
4 PPK 0.409091 0.617647
Ligand no: 2; Ligand: 61G; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 61G 1 1
Ligand no: 3; Ligand: ISY; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ISY 1 1
2 IPE 0.487805 0.85
3 DST 0.475 0.820513
4 6C7 0.452381 0.820513
5 IP8 0.435897 0.775
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HC8; Ligand: 61G; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5hc8.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HC8; Ligand: PIS; 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: 5hc8.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5HC8; Ligand: ISY; 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: 5hc8.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback