MolNFT v1 · #173325 · protein
Crystal structure of oxa-48 beta-lactamase in the complex with the inhibitor ID3
7AW5: “Crystal structure of oxa-48 beta-lactamase in the complex with the inhibitor ID3”. X-ray diffraction, 2 ligands (LKH, CL), 1 pocket (best druggability 0.78). MolNFT v1 #173325 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7AW5
- Type
- protein
- Length
- 483 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- Q6XEC0
- Ligands
- LKH, CL
- Pockets
- 1 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 242 | 40% helix, 21% strand | Q6XEC0 |
| B | Beta-lactamase (EC 3.5.2.6) | protein | 241 | 40% helix, 20% strand | Q6XEC0 |
Ligands and binding sites
- LKH · 4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1, 2,4-triazol-4-yl]iminomethyl]benzoic acid · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 888 | 0.78 | 0.81 | 123 | CL, LKH |
Interfaces
1 interface between chains.
- A–B · 976 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (carboxylation).
Compared structures
- 7AW5 · Crystal structure of OXA-48 beta-lactamase in the complex with the inhibitor ID3 · 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 Q6XEC0
- Elsewhere: RCSB PDB 7AW5 · PDBe 7AW5 · UniProt Q6XEC0
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