Receptor
PDB id Resolution Class Description Source Keywords
3HLE 2.06 Å EC: 7.-.-.- SIMVASTATIN SYNTHASE (LOVD), FROM ASPERGILLUS TERREUS, S5 MU MUTANT, COMPLEX WITH MONACOLIN J ACID ASPERGILLUS TERREUS ALPHA/BETA HYDROLASE FOLD TRANSFERASE
Ref.: DIRECTED EVOLUTION AND STRUCTURAL CHARACTERIZATION SIMVASTATIN SYNTHASE CHEM.BIOL. V. 16 1064 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTT A:414;
 Invalid;
 none;
 submit data
154.251 C4 H10 O2 S2 C([C@...
MJA A:500;
 Valid;
 none;
 submit data
338.439 C19 H30 O5 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HLF 2 Å EC: 7.-.-.- SIMVASTATIN SYNTHASE (LOVD), FROM ASPERGILLUS TERREUS, S5 MU MUTANT, COMPLEX WITH SIMVASTATIN ASPERGILLUS TERREUS ALPHA/BETA HYDROLASE FOLD TRANSFERASE
Ref.: DIRECTED EVOLUTION AND STRUCTURAL CHARACTERIZATION SIMVASTATIN SYNTHASE CHEM.BIOL. V. 16 1064 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 3HLG - LVA C24 H38 O6 CC[C@H](C)....
2 3HLE - MJA C19 H30 O5 C[C@@H]1C[....
3 3HLD - MJA C19 H30 O5 C[C@@H]1C[....
4 3HLF - SIM C25 H40 O6 CCC(C)(C)C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 3HLG - LVA C24 H38 O6 CC[C@H](C)....
2 3HLE - MJA C19 H30 O5 C[C@@H]1C[....
3 3HLD - MJA C19 H30 O5 C[C@@H]1C[....
4 3HLF - SIM C25 H40 O6 CCC(C)(C)C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 3HLG - LVA C24 H38 O6 CC[C@H](C)....
2 3HLE - MJA C19 H30 O5 C[C@@H]1C[....
3 3HLD - MJA C19 H30 O5 C[C@@H]1C[....
4 3HLF - SIM C25 H40 O6 CCC(C)(C)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MJA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MJA 1 1
2 LVA 0.611765 0.925
3 SIM 0.611765 0.860465
4 114 0.48913 0.902439
Similar Ligands (3D)
Ligand no: 1; Ligand: MJA; 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 : 3HLF; Ligand: SIM; 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: 3hlf.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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