Receptor
PDB id Resolution Class Description Source Keywords
5KD6 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE AROMATIC PRENYLTRANSFERASE ATAPT FR ASPERGILLUS TERREUS A8-4 IN COMPLEX WITH DIMETHYLALLYL S- T HIOLODIPHOSPHATE AND (-)-BUTYROLACTONE II ASPERGILLUS TERREUS SUBSTRATE PROMISCUITY ABBA FOLD TRANSFERASE
Ref.: MOLECULAR INSIGHTS INTO THE ENZYME PROMISCUITY OF A AROMATIC PRENYLTRANSFERASE. NAT. CHEM. BIOL. V. 13 226 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6C7 B:502;
A:501;
Valid;
Valid;
none;
none;
submit data
262.158 C5 H12 O6 P2 S CC(=C...
LBU B:501;
Valid;
none;
submit data
356.326 C19 H16 O7 COC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KD6 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE AROMATIC PRENYLTRANSFERASE ATAPT FR ASPERGILLUS TERREUS A8-4 IN COMPLEX WITH DIMETHYLALLYL S- T HIOLODIPHOSPHATE AND (-)-BUTYROLACTONE II ASPERGILLUS TERREUS SUBSTRATE PROMISCUITY ABBA FOLD TRANSFERASE
Ref.: MOLECULAR INSIGHTS INTO THE ENZYME PROMISCUITY OF A AROMATIC PRENYLTRANSFERASE. NAT. CHEM. BIOL. V. 13 226 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 5KCL - 6C7 C5 H12 O6 P2 S CC(=CCSP(=....
2 5KCY - GST C10 H20 O6 P2 S CC(=CCCC(=....
3 5KCQ - GST C10 H20 O6 P2 S CC(=CCCC(=....
4 5KD6 - LBU C19 H16 O7 COC(=O)[C@....
5 5KDA - 6C7 C5 H12 O6 P2 S CC(=CCSP(=....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5KCL - 6C7 C5 H12 O6 P2 S CC(=CCSP(=....
2 5KCY - GST C10 H20 O6 P2 S CC(=CCCC(=....
3 5KCQ - GST C10 H20 O6 P2 S CC(=CCCC(=....
4 5KD6 - LBU C19 H16 O7 COC(=O)[C@....
5 5KDA - 6C7 C5 H12 O6 P2 S CC(=CCSP(=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5KCL - 6C7 C5 H12 O6 P2 S CC(=CCSP(=....
2 5KCY - GST C10 H20 O6 P2 S CC(=CCCC(=....
3 5KCQ - GST C10 H20 O6 P2 S CC(=CCCC(=....
4 5KD6 - LBU C19 H16 O7 COC(=O)[C@....
5 5KDA - 6C7 C5 H12 O6 P2 S CC(=CCSP(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6C7; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 6C7 1 1
2 GST 0.613636 0.871795
3 GGS 0.5625 0.85
4 FPS 0.5625 0.85
5 AG8 0.464286 0.693878
6 ISY 0.452381 0.820513
Ligand no: 2; Ligand: LBU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 LBU 1 1
2 XBU 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KD6; Ligand: 6C7; 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: 5kd6.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KD6; Ligand: 6C7; 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: 5kd6.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KD6; Ligand: LBU; 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: 5kd6.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5KD6; Ligand: LBU; 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: 5kd6.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5KD6; Ligand: 6C7; 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: 5kd6.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5KD6; Ligand: 6C7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5kd6.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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