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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 293 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 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....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 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: 6
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
5 AB8 0.511765 0.666667
6 AAY 0.481176 0.666667
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: 24
This union binding pocket(no: 1) in the query (biounit: 3hlf.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3Q8G PEE 1.25
2 1Q11 TYE 1.88172
3 5ZA2 NXL 2.25989
4 6CI9 F3V 2.7027
5 2WGV CIT 2.82258
6 5TG5 JW8 2.85714
7 4JF5 FLC 2.88066
8 5IFK HPA 2.88462
9 1G2O IMH 2.98507
10 5WS9 OXL 3.24074
11 2B4B B33 3.50877
12 2D3N GLC GLC GLC 3.7037
13 5NE2 DGL 4.31655
14 3CMJ SRT 4.62963
15 2P4S DIH 5.36193
16 4G0P U5P 6.12245
17 2GJP MAL 6.71296
18 4K91 SIN 6.93642
19 1W7F ICT 9.12052
20 5K1F IMP 15.5738
21 1PI5 SM2 21.5084
22 1YQS BSA 22.9226
23 4P87 4NP 27.0833
24 2EFX NFA 32.2314
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