Receptor
PDB id Resolution Class Description Source Keywords
5HSS 2.5 Å EC: 4.2.1.127 LINALOOL DEHYDRATASE/ISOMERASE: LDI WITH MONOTERPENE SUBSTRA CASTELLANIELLA DEFRAGRANS LINALOOL DEHYDRATASE/ISOMERASE ALPHA6 ALPHA6 BARREL FOLD MGERANIOL LYASE
Ref.: X-RAY STRUCTURE OF LINALOOL DEHYDRATASE/ISOMERASE F CASTELLANIELLA DEFRAGRANS REVEALS ENZYMATIC ALKENE SYNTHESIS. FEBS LETT. V. 590 1375 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
64Z A:402;
E:402;
D:403;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
154.249 C10 H18 O CC(=C...
PG0 B:401;
D:402;
D:401;
A:401;
E:401;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
120.147 C5 H12 O3 COCCO...
650 B:402;
C:401;
Valid;
Valid;
none;
none;
submit data
138.25 C10 H18 C/C=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HSS 2.5 Å EC: 4.2.1.127 LINALOOL DEHYDRATASE/ISOMERASE: LDI WITH MONOTERPENE SUBSTRA CASTELLANIELLA DEFRAGRANS LINALOOL DEHYDRATASE/ISOMERASE ALPHA6 ALPHA6 BARREL FOLD MGERANIOL LYASE
Ref.: X-RAY STRUCTURE OF LINALOOL DEHYDRATASE/ISOMERASE F CASTELLANIELLA DEFRAGRANS REVEALS ENZYMATIC ALKENE SYNTHESIS. FEBS LETT. V. 590 1375 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HSS - 650 C10 H18 C/C=C(C)/C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HSS - 650 C10 H18 C/C=C(C)/C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HSS - 650 C10 H18 C/C=C(C)/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 64Z; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 64Z 1 1
2 FOH 0.862069 0.956522
3 SQL 0.5625 0.625
4 GER 0.514286 0.652174
5 FAR 0.514286 0.652174
6 GRQ 0.5 0.608696
7 58X 0.472222 0.68
8 28U 0.44186 0.6
Ligand no: 2; Ligand: 650; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 650 1 1
2 FAR 0.785714 0.8125
3 GER 0.785714 0.8125
4 SQL 0.516129 0.764706
5 GRQ 0.5 0.866667
6 CTV 0.484848 0.8125
7 58X 0.470588 0.65
8 0VT 0.448276 0.705882
9 DXJ 0.421053 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HSS; Ligand: 64Z; 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: 5hss.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HSS; Ligand: 650; 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: 5hss.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5HSS; Ligand: 650; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5hss.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5HSS; Ligand: 64Z; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5hss.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5HSS; Ligand: 64Z; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5hss.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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