MolNFT v1 · #91298 · protein

Structure of the class D beta-lactamase oxa-24 K84D in acyl-enzyme complex with oxacillin

4F94: “Structure of the class D beta-lactamase oxa-24 K84D in acyl-enzyme complex with oxacillin”. X-ray diffraction, 2 ligands (1S6, SO4), 1 pocket (best druggability 0.39). MolNFT v1 #91298 on GenesisL1: 3D structure, binding sites and…

PDB: 4F94
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: 1S6, SO4
Pockets: 1 · best druggability 0.39

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	245	42% helix, 21% strand	Q8RLA6

Ligands and binding sites

1S6 · (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid · ligand · chains A
SO4 · Sulfate ion · ion · 4 copies · 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	145	0.39	0.73	29	1S6

Modifications

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

Compared structures

4F94 · Structure of the Class D Beta-Lactamase OXA-24 K84D in Acyl-Enzyme Complex with Oxacillin · 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 4F94 · PDBe 4F94 · UniProt Q8RLA6

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