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Crystal structure of the metallo-beta-lactamase bcii with D-captopril

Analyse Crystal structure of the metallo-beta-lactamase bcii with D-captopril in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
4C1C
Type
protein
Length
218 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Beta-lactamase 2
EC
3.5.2.6
UniProt
P04190
Ligands
MCO, ZN, SO4
Pockets
1 · best druggability 0.32

Structure

x-ray diffraction · 1 distinct chain · 25% helix, 32% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ABeta-lactamase 2 (EC 3.5.2.6)protein21825% helix, 32% strandP04190

Ligands and binding sites

  • MCO · 1-(3-mercapto-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid · ligand · chains A
  • ZN · Zinc ion · metal · 2 copies · chains A
  • SO4 · Sulfate ion · ion · chains A
  • GOL · Glycerol · additive · 2 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
1760.320.7520MCO, ZN

Compared structures

  • 4C1C · Crystal structure of the metallo-beta-lactamase BCII with D-captopril · the same entry in another collection · chain A against A, TM-score 1.00
  • P04190 · AlphaFold monomer V2.0 prediction for metallo-beta-lactamase type 2 (P04190) · a predicted model of the same protein · chain A against A, TM-score 0.99

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