MolNFT v1 · #134815 · protein
Oxa-24/40 in complex with boronic acid BA4
5TG6 · Beta-lactamase: “Oxa-24/40 in complex with boronic acid BA4”. X-ray diffraction, 3 ligands (J4W, BCT, SO4), 1 pocket (best druggability 0.40). MolNFT v1 #134815 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5TG6
- Type
- protein
- Length
- 245 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- UniProt
- Q8RLA6
- Ligands
- J4W, BCT, SO4
- Pockets
- 1 · best druggability 0.40
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase | protein | 245 | 40% helix, 21% strand | Q8RLA6 |
Ligands and binding sites
- J4W · tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate · ligand · chains A
- BCT · Bicarbonate ion · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 104 | 0.40 | 0.76 | 23 | J4W |
Modifications
Observed in the structure: 2 modified, 1 covalent (covalent ligand, carboxylation, nonstandard).
Compared structures
- 5TG6 · OXA-24/40 in Complex with Boronic Acid BA4 · 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 Q8RLA6
- Elsewhere: RCSB PDB 5TG6 · PDBe 5TG6 · UniProt Q8RLA6
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