Research workbench
Simvastatin synthase (lovd), from aspergillus terreus, S5 mutant, S76A mutant, complex with lovastatin
Analyse Simvastatin synthase (lovd), from aspergillus terreus, S5 mutant, S76A mutant… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3HLG
- Type
- protein
- Length
- 425 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transesterase
- UniProt
- Q9Y7D1
- Ligands
- LVA
- Pockets
- 2 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transesterase | protein | 425 | 33% helix, 17% strand | Q9Y7D1 |
Ligands and binding sites
- LVA · (3R,5R)-7-((1r,2r,6s,8r,8as)-2,6-dimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-1,2,6,7,8,8A-hexahydronaphthalen-1-yl)-3,5-dihydroxyheptanoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 71 | 0.61 | 0.90 | 22 | empty |
| 2 | 271 | 0.59 | 0.78 | 29 | LVA |
Compared structures
- 3HLG · Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9Y7D1 · AlphaFold monomer V2.0 prediction for monacolin J acid methylbutanoyltransferase (Q9Y7D1) · a predicted model of the same protein · chain A against A, TM-score 0.97
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q9Y7D1
- Elsewhere: RCSB PDB 3HLG · PDBe 3HLG · UniProt Q9Y7D1
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