MolNFT v1 · #89919 · protein
Crystal structure of ampc beta-lactamase in complex with a 3-chloro-4- tetrazolyl benzene sulfonamide boronic acid inhibitor
4E3L: “Crystal structure of ampc beta-lactamase in complex with a 3-chloro-4- tetrazolyl benzene sulfonamide boronic…”. X-ray diffraction, 2 ligands (0NB, PO4), 11 pockets (best druggability 0.80). MolNFT v1 #89919 on GenesisL1: 3D…
- PDB
- 4E3L
- Type
- protein
- Length
- 716 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- P00811
- Ligands
- 0NB, PO4
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-lactamase (EC 3.5.2.6) | protein | 358 | 39% helix, 23% strand | P00811 |
Ligands and binding sites
- 0NB · [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid · ligand · 3 copies · chains A, B
- PO4 · Phosphate ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 140 | 0.80 | 0.96 | 28 | 0NB |
| 2 | 468 | 0.69 | 0.80 | 58 | 0NB |
| 3 | 298 | 0.66 | 0.82 | 46 | 0NB |
| 4 | 122 | 0.54 | 0.82 | 19 | empty |
| 5 | 100 | 0.53 | 0.83 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 746 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4E3L · Crystal structure of AmpC beta-lactamase in complex with a 3-chloro-4-tetrazolyl benzene… · the same entry in another collection · chain B against B, TM-score 1.00
- 1L2S · X-ray crystal structure of ampc beta-lactamase from E. COLI in complex with a… · a predicted model of the same protein · chain B against B, TM-score 1.00
- 1L2S · X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a… · a predicted model of the same protein · chain B against B, TM-score 1.00
- P00811 · AlphaFold monomer V2.0 prediction for beta-lactamase (P00811) · a predicted model of the same protein · chain B 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 P00811
- Elsewhere: RCSB PDB 4E3L · PDBe 4E3L · UniProt P00811
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