MolNFT v1 · #66270 · protein
Simvastatin synthase (lovd), from aspergillus terreus, S5 mutant, S76A mutant, complex with monacolin J acid
3HLE · Transesterase: “Simvastatin synthase (lovd), from aspergillus terreus, S5 mutant, S76A mutant, complex with monacolin J acid”. X-ray diffraction, 1 ligand (MJA), 2 pockets (best druggability 0.69). MolNFT v1 #66270 on GenesisL1: 3D…
- PDB
- 3HLE
- Type
- protein
- Length
- 424 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transesterase
- UniProt
- Q9Y7D1
- Ligands
- MJA
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transesterase | protein | 424 | 33% helix, 17% strand | Q9Y7D1 |
Ligands and binding sites
- MJA · (3R,5R)-3,5-dihydroxy-7-[(1s,2s,6r,8s,8ar)-8-hydroxy-2, 6-dimethyl-1,2,6,7,8,8A-hexahydronaphthalen-1-yl]heptanoic acid · ligand · chains A
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · 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 | 66 | 0.69 | 0.95 | 20 | empty |
| 2 | 245 | 0.59 | 0.79 | 29 | MJA |
Compared structures
- 3HLE · 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 3HLE · PDBe 3HLE · UniProt Q9Y7D1
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