Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIM A:500;
Valid;
none;
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436.582 C25 H40 O6 CCC(C...
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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 250 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 217 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 181 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
Ligand no: 1; Ligand: SIM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 SIM 1 1
2 LVA 0.741176 0.930233
3 MJA 0.611765 0.860465
4 114 0.541667 0.909091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HLF; Ligand: SIM; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 3hlf.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3Q8G PEE 0.02729 0.4051 1.25
2 1G2O IMH 0.00898 0.40419 2.98507
3 2B4B B33 0.02413 0.40304 3.50877
4 4K91 SIN 0.003402 0.44514 6.93642
5 1PI5 SM2 0.0003842 0.48271 21.5084
6 1YQS BSA 0.002049 0.44013 22.9226
7 4P87 4NP 0.0000005223 0.49333 27.0833
8 2EFX NFA 0.001759 0.40841 32.2314
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