Overview of the DyNoPy workflow.

Structural Comparison of SHV-1 (PDB ID: 3N4I) and PDC-3 (PDB ID: 4HEF) β-Lactamases.

Catalytic serine S70 (SHV-1) and S64 (PDC3) are highlighted using stick representation. Important loops surrounding the active site are highlighted in red. In SHV-1, highlighted loops are the α3-α4 loop (residues 101-111), the Ω-loop (residues 164-179), and the hinge region (residues 213-218). In PDC-3, highlighted loops are the Ω-loop (residues 183-226) and the R2-loop (residues 280-310).

Community 1, 4, and 5 of SHV-1 β-Lactamase.

All the residues are depicted as spheres on the protein structure. The core residue for each community is highlighted in red, while purple is used to emphasize the secondary core residue. Residues that interact with both cores are coloured in light yellow. Functional important residues are marked in cyan. Hydrophobic nodes are enclosed with cyan boxes. A. Community 1 of SHV-1, comprising 33 residues with L162 being the primary core residue. B. Community 4 of SHV-1, containing 12 residues and is centred by G156. C. Community 5 of SHV-1, embracing 48 residues and showing a strong correlation between V103 and S106.

Community 6 and 7 of SHV-1 β-Lactamase.

All the residues are depicted as spheres on the protein structure. The core residue for each community is highlighted in red, while purple is used to emphasize the secondary core residue. Residues that interact with both cores are coloured in light yellow. Functional important residues are marked in cyan. A. Community 6 of SHV-1, comprising 30 residues with Y105 being the primary core residue. B. Community 7 of SHV-1, containing 34 residues and is centred by N136.

Community 1 and 2 of PDC-3 β-Lactamase.

All the residues are depicted as spheres on the protein structure. The core residue for each community is highlighted in red. Functional important residues are marked in cyan. A. Community 1 of PDC-3, comprising 36 residues with G214 being the primary core residue. B. Community 2 of PDC-3, containing 74 residues and is centred by G204.