Fluorine in PDB 8b20: Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57

The structure of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57, PDB code: 8b20 was solved by F.Vascon, L.Lazzarato, M.Bersani, E.Gianquinto, J.D.Docquier, F.Spyrakis, D.Tondi, L.Cendron, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.31 / 1.78
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	77.068, 70.444, 73.803, 90, 90, 90
R / Rfree (%)	18.4 / 20.7

The structure of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57 also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Zinc	(Zn)	4 atoms

The binding sites of Fluorine atom in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57 (pdb code 8b20). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57, PDB code: 8b20:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:35.9 occ:0.80 F1 A:OQK306 0.0 35.9 0.8 C15 A:OQK306 1.3 31.6 0.8 F2 A:OQK306 2.1 32.7 0.8 F3 A:OQK306 2.1 31.8 0.8 C14 A:OQK306 2.3 29.4 0.8 C16 A:OQK306 2.9 25.5 0.8 C13 A:OQK306 3.4 27.3 0.8 C17 A:OQK306 4.2 25.4 0.8 NE2 A:GLN123 4.5 42.7 1.0 C12 A:OQK306 4.6 26.7 0.8 C11 A:OQK306 4.9 24.8 0.8

Fluorine binding site 2 out of 3 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:32.7 occ:0.80 F2 A:OQK306 0.0 32.7 0.8 C15 A:OQK306 1.3 31.6 0.8 F1 A:OQK306 2.1 35.9 0.8 F3 A:OQK306 2.1 31.8 0.8 C14 A:OQK306 2.3 29.4 0.8 C13 A:OQK306 2.7 27.3 0.8 C16 A:OQK306 3.6 25.5 0.8 CD2 A:LEU65 3.6 38.9 1.0 SD A:MET67 3.6 73.1 1.0 C12 A:OQK306 4.0 26.7 0.8 CG A:MET67 4.7 59.1 1.0 C17 A:OQK306 4.7 25.4 0.8 C11 A:OQK306 4.9 24.8 0.8 CG A:LEU65 5.0 38.7 1.0 CE A:MET67 5.0 64.0 1.0

Fluorine binding site 3 out of 3 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP57 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:31.8 occ:0.80 F3 A:OQK306 0.0 31.8 0.8 C15 A:OQK306 1.3 31.6 0.8 F1 A:OQK306 2.1 35.9 0.8 F2 A:OQK306 2.1 32.7 0.8 C14 A:OQK306 2.3 29.4 0.8 C16 A:OQK306 3.0 25.5 0.8 NE2 A:GLN123 3.3 42.7 1.0 C13 A:OQK306 3.4 27.3 0.8 CD2 A:LEU65 3.5 38.9 1.0 CD1 A:LEU65 4.1 36.9 1.0 CD A:GLN123 4.1 44.5 1.0 C17 A:OQK306 4.3 25.4 0.8 CG A:LEU65 4.4 38.7 1.0 OE1 A:GLN123 4.5 43.4 1.0 CZ3 A:TRP93 4.5 23.6 1.0 C12 A:OQK306 4.6 26.7 0.8 CE3 A:TRP93 4.9 23.4 1.0 C11 A:OQK306 4.9 24.8 0.8

F.Vascon, L.Lazzarato, M.Bersani, E.Gianquinto, J.D.Docquier, F.Spyrakis, D.Tondi, L.Cendron. Structural Characterization of Triazole-Based Inhibitors of Metallo-Beta-Lactamases To Be Published.