Research workbench
Alcaligenes esterase complexed with product analogue
Analyse Alcaligenes esterase complexed with product analogue in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2WKW
- Type
- protein
- Length
- 630 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carboxylesterase
- UniProt
- Q7SIA5
- Ligands
- W22, SO4
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carboxylesterase | protein | 315 | 35% helix, 20% strand | Q7SIA5 |
Ligands and binding sites
- W22 · [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 7 copies · chains A, B
- GOL · Glycerol · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 96 | 0.79 | 0.99 | 20 | empty |
| 2 | 54 | 0.69 | 0.97 | 19 | empty |
| 3 | 264 | 0.65 | 0.82 | 44 | W22 |
| 4 | 317 | 0.65 | 0.80 | 46 | W22 |
| 5 | 73 | 0.39 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2788 Ų buried · 49 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 2WKW · Alcaligenes esterase complexed with product analogue · the same entry in another collection · chain A 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 Q7SIA5
- Elsewhere: RCSB PDB 2WKW · PDBe 2WKW · UniProt Q7SIA5
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