MolNFT v1 · #107433 · protein
Ctx-M-14 class a beta-lactamase in complex with a boronic acid acylation transition state analog at sub-ångström resolution
4UA9 · Beta-lactamase ctx-M-14: “Ctx-M-14 class a beta-lactamase in complex with a boronic acid acylation transition state analog at…”. X-ray diffraction, 2 ligands (CB4, PO4), 2 pockets (best druggability 0.36). MolNFT v1 #107433 on…
- PDB
- 4UA9
- Type
- protein
- Length
- 523 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase ctx-M-14
- UniProt
- H6UQI0
- Ligands
- CB4, PO4
- Pockets
- 2 · best druggability 0.36
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase ctx-M-14 | protein | 263 | 43% helix, 19% strand | H6UQI0 |
| B | Beta-lactamase ctx-M-14 | protein | 260 | 43% helix, 19% strand | H6UQI0 |
Ligands and binding sites
- CB4 · Pinacol[[2-amino-alpha-(1-carboxy-1-methylethoxyimino)-4-thiazoleacetyl]amino]methaneboronate · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 98 | 0.36 | 0.75 | 26 | CB4 |
| 2 | 78 | 0.33 | 0.75 | 22 | CB4 |
Interfaces
1 interface between chains.
- A–B · 129 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 covalent, 1 modified (covalent ligand, cyclization).
Compared structures
- 4UA9 · CTX-M-14 Class A Beta-Lactamase in Complex with a Boronic Acid Acylation Transition State… · 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 H6UQI0
- Elsewhere: RCSB PDB 4UA9 · PDBe 4UA9 · UniProt H6UQI0
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