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MolNFT v1 · #113232 · protein

15K X-ray structure with cefotaxime: exploring the mechanism of beta- lactam ring protonation in the class a beta-lactamase acylation mechanism using neutron and X-ray crystallography

5A92 · Beta-lactamase ctx-M-97: “15K X-ray structure with cefotaxime: exploring the mechanism of beta- lactam ring protonation in the class a…”. X-ray diffraction, 2 ligands (CEF, SO4), 1 pocket (best druggability 0.31). MolNFT v1 #113232…

PDB
5A92
Type
protein
Length
260 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Beta-lactamase ctx-M-97
EC
3.5.2.6
UniProt
E1ANH6
Ligands
CEF, SO4
Pockets
1 · best druggability 0.31

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 18% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ABeta-lactamase ctx-M-97 (EC 3.5.2.6)protein26043% helix, 18% strandE1ANH6

Ligands and binding sites

  • CEF · CEFOTAXIME, C3' cleaved, open, bound form · ligand · chains A
  • SO4 · Sulfate ion · ion · 5 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
1770.310.7421CEF

Modifications

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

Compared structures

  • 5A92 · 15K X-ray structure with Cefotaxime: Exploring the Mechanism of beta- Lactam Ring… · the same entry in another collection · chain A against A, TM-score 1.00
  • E1ANH6 · AlphaFold monomer V2.0 prediction for beta-lactamase ctx-M-97 (E1ANH6) · a predicted model of the same protein · chain A against A, TM-score 1.00

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