MolNFT v1 · #72537 · protein

Crystal structure of blac-E166A covalently bound with cefuroxime

3NBL · Beta-lactamase: “Crystal structure of blac-E166A covalently bound with cefuroxime”. X-ray diffraction, 1 ligand (DXF), 1 pocket (best druggability 0.58). MolNFT v1 #72537 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3NBL
Type: protein
Length: 261 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: P0C5C1
Ligands: DXF
Pockets: 1 · best druggability 0.58

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	261	46% helix, 16% strand	P0C5C1

Ligands and binding sites

DXF · (2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid · ligand · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	236	0.58	0.79	26	DXF

Modifications

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

Compared structures

3NBL · Crystal Structure of BlaC-E166A covalently bound with Cefuroxime · 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 P0C5C1
Elsewhere: RCSB PDB 3NBL · PDBe 3NBL · UniProt P0C5C1

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