MolNFT v1 · #16406 · protein
Crystal structure of the complex between M182T mutant of tem-1 and a boronic acid inhibitor (SM2)
1NXY · Beta-lactamase tem: “Crystal structure of the complex between M182T mutant of tem-1 and a boronic acid inhibitor (SM2)”. X-ray diffraction, 2 ligands (SM2, K), 1 pocket (best druggability 0.41). MolNFT v1 #16406 on GenesisL1: 3D…
- PDB
- 1NXY
- Type
- protein
- Length
- 263 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase tem
- EC
- 3.5.2.6
- UniProt
- P62593
- Ligands
- SM2, K
- Pockets
- 1 · best druggability 0.41
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase tem (EC 3.5.2.6) | protein | 263 | 44% helix, 17% strand | P62593 |
Ligands and binding sites
- SM2 · (1R)-1-(2-thienylacetylamino)-1-(3-carboxyphenyl) methylboronic acid · ligand · 2 copies · chains A
- K · Potassium ion · metal · 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 | 103 | 0.41 | 0.78 | 19 | SM2 |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 1NXY · Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid… · the same entry in another collection · chain A against A, TM-score 1.00
- P62593 · AlphaFold monomer V2.0 prediction for beta-lactamase tem (P62593) · a predicted model of the same protein · 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 P62593
- Elsewhere: RCSB PDB 1NXY · PDBe 1NXY · UniProt P62593
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