Receptor
PDB id Resolution Class Description Source Keywords
1N20 2.3 Å EC: 5.5.1.8 (+)-BORNYL DIPHOSPHATE SYNTHASE: COMPLEX WITH MG AND 3-AZA- 2,3-DIHYDROGERANYL DIPHOSPHATE SALVIA OFFICINALIS TERPENE SYNTHASE FOLD ISOMERASE
Ref.: BORNYL DIPHOSPHATE SYNTHASE: STRUCTURE AND STRATEGY FOR CARBOCATION MANIPULATION BY A TERPENOID CYCLASE PROC.NATL.ACAD.SCI.USA V. 99 15375 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3AG A:900;
B:901;
 Valid;
Valid;
 none;
none;
 submit data
314.189 C9 H18 N O7 P2 CC(=C...
MG A:701;
A:702;
A:703;
B:704;
B:705;
B:706;
 Part of Protein;
Part of Protein;
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
1N20 2.3 Å EC: 5.5.1.8 (+)-BORNYL DIPHOSPHATE SYNTHASE: COMPLEX WITH MG AND 3-AZA- 2,3-DIHYDROGERANYL DIPHOSPHATE SALVIA OFFICINALIS TERPENE SYNTHASE FOLD ISOMERASE
Ref.: BORNYL DIPHOSPHATE SYNTHASE: STRUCTURE AND STRATEGY FOR CARBOCATION MANIPULATION BY A TERPENOID CYCLASE PROC.NATL.ACAD.SCI.USA V. 99 15375 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
5 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
6 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
7 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
8 5IKH - 6BW C15 H24 C[C@@H]1CC....
9 5IK6 - CRE C15 H24 CC1=CCCC(=....
10 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
11 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
12 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
13 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
14 6O9P - BFQ C9 H23 N O7 P2 CCCCC[N@](....
15 5UV1 Ki = 2.4 uM 0FV C10 H19 F O7 P2 CC(=CCC/C(....
16 5UV2 Ki = 39.5 uM LA6 C10 H19 F O7 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3AG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3AG 1 1
2 MGM 0.42029 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: 3AG; 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 : 1N20; Ligand: 3AG; 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: 1n20.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N20; Ligand: 3AG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1n20.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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