MolNFT v1 · #181200 · protein
Structure of the avibactam-cdd-1 3 minute complex in imidazole and mpd
7LNQ · Beta-lactamase: “Structure of the avibactam-cdd-1 3 minute complex in imidazole and mpd”. X-ray diffraction, 3 ligands (NXL, SO4, CO2), 1 pocket (best druggability 0.42). MolNFT v1 #181200 on GenesisL1: 3D structure, binding sites…
- PDB
- 7LNQ
- Type
- protein
- Length
- 251 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- A0A160YKM3
- Ligands
- NXL, SO4, CO2
- Pockets
- 1 · best druggability 0.42
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 251 | 37% helix, 20% strand | A0A160YKM3 |
Ligands and binding sites
- NXL · (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- CO2 · Carbon dioxide · ion · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 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 | 148 | 0.42 | 0.74 | 25 | NXL |
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, carboxylation).
Compared structures
- 7LNQ · Structure of the avibactam-CDD-1 3 minute complex in imidazole and MPD · 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 A0A160YKM3
- Elsewhere: RCSB PDB 7LNQ · PDBe 7LNQ · UniProt A0A160YKM3
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