MolNFT v1 · #134813 · protein

Oxa-24/40 in complex with boronic acid BA16

5TG4 · Beta-lactamase: “Oxa-24/40 in complex with boronic acid BA16”. X-ray diffraction, 5 ligands (BCT, 3GR, JW1), 1 pocket (best druggability 0.37). MolNFT v1 #134813 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5TG4
Type: protein
Length: 245 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: Q8RLA6
Ligands: BCT, 3GR, JW1, MEE, SO4
Pockets: 1 · best druggability 0.37

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	245	40% helix, 21% strand	Q8RLA6

Ligands and binding sites

BCT · Bicarbonate ion · ligand · 5 copies · chains A
3GR · D-Glyceraldehyde · ligand · 2 copies · chains A
JW1 · {3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid · ligand · chains A
MEE · Methanethiol · ligand · chains A
SO4 · Sulfate ion · ion · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	92	0.37	0.75	17	JW1, BCT, MEE

Modifications

Observed in the structure: 3 modified, 1 covalent (nonstandard, covalent ligand, carboxylation).

Compared structures

5TG4 · OXA-24/40 in Complex with Boronic Acid BA16 · 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 Q8RLA6
Elsewhere: RCSB PDB 5TG4 · PDBe 5TG4 · UniProt Q8RLA6

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