Research workbench
Crystal structure of a double mutant of a class III engineered cephalosporin acylase
Analyse Crystal structure of a double mutant of a class III engineered cephalosporin… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4HST
- Type
- protein
- Length
- 751 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutaryl-7-aminocephalosporanic acid acylase alpha chain; Glutaryl-7-aminocephalosporanic…
- Ligands
- GLJ
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutaryl-7-aminocephalosporanic acid acylase alpha chain | protein | 216 | 58% helix, 8% strand | — |
| B | Glutaryl-7-aminocephalosporanic acid acylase beta chain | protein | 535 | 30% helix, 24% strand | — |
Ligands and binding sites
- GLJ · 5,5-dihydroxy-L-norvaline · ligand · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1091 | 0.79 | 0.81 | 80 | empty |
| 2 | 149 | 0.50 | 0.79 | 40 | empty |
| 3 | 58 | 0.41 | 0.81 | 15 | empty |
| 4 | 60 | 0.34 | 0.78 | 14 | empty |
| 5 | 56 | 0.33 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 6998 Ų buried · 91 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4HST · Crystal structure of a double mutant of a class III engineered cephalosporin acylase · 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
- Elsewhere: RCSB PDB 4HST · PDBe 4HST
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