MolNFT v1 · #28692 · protein
X-ray crystallographic structure of ctx-M-9 beta-lactamase complexed with ceftazidime-like boronic acid
1YLY · Beta-lactamase ctx-M-9: “X-ray crystallographic structure of ctx-M-9 beta-lactamase complexed with ceftazidime-like boronic acid”. X-ray diffraction, 2 ligands (CB4, PO4), 2 pockets (best druggability 0.33). MolNFT v1 #28692 on…
- PDB
- 1YLY
- Type
- protein
- Length
- 523 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase ctx-M-9
- EC
- 3.5.2.6
- UniProt
- Q9L5C7
- Ligands
- CB4, PO4
- Pockets
- 2 · best druggability 0.33
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase ctx-M-9 (EC 3.5.2.6) | protein | 263 | 43% helix, 19% strand | Q9L5C7 |
| B | Beta-lactamase ctx-M-9 (EC 3.5.2.6) | protein | 260 | 43% helix, 20% strand | Q9L5C7 |
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 · 2 copies · chains 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 | 76 | 0.33 | 0.76 | 22 | CB4 |
| 2 | 64 | 0.31 | 0.76 | 18 | CB4 |
Interfaces
1 interface between chains.
- A–B · 149 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 1YLY · X-ray crystallographic structure of CTX-M-9 beta-lactamase complexed 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 Q9L5C7
- Elsewhere: RCSB PDB 1YLY · PDBe 1YLY · UniProt Q9L5C7
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