Research workbench
lovastatin esterase PcEST inactive mutant S57A in complex with lovastatin
Analyse lovastatin esterase PcEST inactive mutant S57A in complex with lovastatin in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6KJD
- Type
- protein
- Length
- 800 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.299
- Source
- Penicillium rubens Wisconsin 54-1255
- Molecule
- Pc15g00720 protein
- UniProt
- B6H6L7
- Ligands
- LVA
- Pockets
- 8 · best druggability 0.74
Structure
x-ray diffraction · resolution 2.299 · 1 distinct chain · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | Pc15g00720 protein | protein | 400 | 37% helix, 18% strand | B6H6L7 |
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 · 2 copies · chains B, A
- 144 · Tris-hydroxymethyl-methyl-ammonium · additive · 5 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 452 | 0.74 | 0.83 | 57 | LVA |
| 2 | 330 | 0.70 | 0.83 | 42 | LVA |
| 3 | 188 | 0.51 | 0.77 | 33 | empty |
| 4 | 174 | 0.49 | 0.77 | 35 | empty |
| 5 | 82 | 0.47 | 0.82 | 20 | empty |
Interfaces
1 interface between chains.
- B–A · 748 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (additive adduct).
Compared structures
- 6KJD · Lovastatin esterase pcest inactive mutant S57A in complex with lovastatin · the same entry in another collection · chain A against A, TM-score 1.00
- B6H6L7 · AlphaFold monomer V2.0 prediction for lovastatin esterase (B6H6L7) · a predicted model of the same protein · chain B against A, TM-score 1.00
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 B6H6L7
- Elsewhere: RCSB PDB 6KJD · PDBe 6KJD · UniProt B6H6L7
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