Research workbench
Crystal structure of the metallo-beta-lactamase sfh-I in complex with the bisthiazolidine inhibitor L-CS319
Analyse Crystal structure of the metallo-beta-lactamase sfh-I in complex with the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5EW0
- Type
- protein
- Length
- 456 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- Q9RMI1
- Ligands
- 3C7, ZN
- Pockets
- 4 · best druggability 0.53
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-lactamase (EC 3.5.2.6) | protein | 228 | 34% helix, 25% strand | Q9RMI1 |
Ligands and binding sites
- 3C7 · (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 130 | 0.53 | 0.81 | 21 | 3C7 |
| 2 | 141 | 0.52 | 0.80 | 21 | 3C7 |
| 3 | 76 | 0.39 | 0.78 | 17 | empty |
| 4 | 101 | 0.35 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 544 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 5EW0 · Crystal structure of the metallo-beta-lactamase Sfh-I in complex with the bisthiazolidine… · 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 Q9RMI1
- Elsewhere: RCSB PDB 5EW0 · PDBe 5EW0 · UniProt Q9RMI1
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