MolNFT v1 · #85220 · protein
Crystal structure of class a beta-lactamase from bacillus licheniformis BS3 with tazobactam
4A5R: “Crystal structure of class a beta-lactamase from bacillus licheniformis BS3 with tazobactam”. X-ray diffraction, 2 ligands (TBE, CO2), 5 pockets (best druggability 0.68). MolNFT v1 #85220 on GenesisL1: 3D structure, binding sites…
- PDB
- 4A5R
- Type
- protein
- Length
- 514 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- P94458
- Ligands
- TBE, CO2
- Pockets
- 5 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-lactamase (EC 3.5.2.6) | protein | 257 | 43% helix, 19% strand | P94458 |
Ligands and binding sites
- TBE · Tazobactam intermediate · ligand · 2 copies · chains A, B
- CO2 · Carbon dioxide · ion · 2 copies · chains B, A
- CIT · Citric acid · additive · chains A
- PGE · Triethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 338 | 0.68 | 0.82 | 59 | empty |
| 2 | 75 | 0.43 | 0.80 | 15 | empty |
| 3 | 89 | 0.41 | 0.78 | 18 | PGE |
| 4 | 83 | 0.33 | 0.74 | 15 | empty |
| 5 | 97 | 0.32 | 0.73 | 26 | CO2, TBE |
Interfaces
1 interface between chains.
- A–B · 687 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4A5R · Crystal structure of class A beta-lactamase from Bacillus licheniformis BS3 with… · 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 P94458
- Elsewhere: RCSB PDB 4A5R · PDBe 4A5R · UniProt P94458
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