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Serendipitous discovery of aryl boronic acids as beta-lactamase inhibitors

Analyse Serendipitous discovery of aryl boronic acids as beta-lactamase inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6UR3
Type: protein
Length: 363 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: Q541D8
Ligands: QFP, CL
Pockets: 2 · best druggability 0.63

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	363	44% helix, 22% strand	Q541D8

Ligands and binding sites

QFP · 2-hydroxyethyl hydrogen phenylboronate · ligand · chains A
CL · Chloride ion · ion · chains A
EDO · 1,2-ethanediol · additive · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	323	0.63	0.79	40	QFP, EDO, CL
2	69	0.32	0.75	15	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

6UR3 · Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors · 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 Q541D8
Elsewhere: RCSB PDB 6UR3 · PDBe 6UR3 · UniProt Q541D8

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