Research workbench
Structure of uncomplexed and linoleate-bound candida cylindracea cholesterol esterase
Analyse Structure of uncomplexed and linoleate-bound candida cylindracea cholesterol… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1CLE
- Type
- protein
- Length
- 1,068 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cholesterol esterase
- UniProt
- P32947
- Ligands
- CLL, NAG, PO4
- Pockets
- 9 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cholesterol esterase | protein | 534 | 38% helix, 16% strand | P32947 |
Ligands and binding sites
- CLL · Cholesteryl linoleate · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 482 | 0.72 | 0.81 | 66 | CLL |
| 2 | 435 | 0.72 | 0.81 | 61 | CLL |
| 3 | 87 | 0.42 | 0.78 | 18 | empty |
| 4 | 93 | 0.42 | 0.78 | 17 | empty |
| 5 | 75 | 0.35 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 597 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 4 glycan (disulfide, N-glycosylation).
Compared structures
- 1CLE · Structure of uncomplexed and linoleate-bound candida cylindracea cholesterol esterase · the same entry in another collection · chain A against A, TM-score 1.00
- P32947 · AlphaFold monomer V2.0 prediction for lipase 3 (P32947) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P32947
- Elsewhere: RCSB PDB 1CLE · PDBe 1CLE · UniProt P32947
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