Atomistry » Fluorine » PDB 8aau-8b96 » 8b1z
Atomistry »
  Fluorine »
    PDB 8aau-8b96 »
      8b1z »

Fluorine in PDB 8b1z: Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56

Protein crystallography data

The structure of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56, PDB code: 8b1z 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) 34.19 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.61, 73.964, 77.115, 90, 90, 90
R / Rfree (%) 17.3 / 20.9

Other elements in 8b1z:

The structure of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56 also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56 (pdb code 8b1z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56, PDB code: 8b1z:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8b1z

Go back to Fluorine Binding Sites List in 8b1z
Fluorine binding site 1 out of 6 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56


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 CP56 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:30.7
occ:0.72
 F1 A:ORL304 0.0 30.7 0.7
C14 A:ORL304 1.3 27.6 0.7
F2 A:ORL304 2.1 33.5 0.7
F3 A:ORL304 2.1 31.6 0.7
C13 A:ORL304 2.3 21.0 0.7
C15 A:ORL304 2.8 21.6 0.7
NE2 A:GLN123 3.1 21.8 0.5
C12 A:ORL304 3.5 20.2 0.7
CD2 A:LEU65 3.9 35.2 1.0
CD A:GLN123 4.1 21.7 0.5
C16 A:ORL304 4.2 18.5 0.7
OE1 A:GLN123 4.5 25.3 0.5
CG A:GLN123 4.5 20.3 0.5
CB A:GLN123 4.6 18.3 0.5
C11 A:ORL304 4.7 19.7 0.7
CZ3 A:TRP93 4.8 19.4 1.0
CB A:GLN123 4.9 19.0 0.5
C10 A:ORL304 4.9 17.2 0.7
C12 A:1PE306 5.0 47.8 1.0

Fluorine binding site 2 out of 6 in 8b1z

Go back to Fluorine Binding Sites List in 8b1z
Fluorine binding site 2 out of 6 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56


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 CP56 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:33.5
occ:0.72
 F2 A:ORL304 0.0 33.5 0.7
C14 A:ORL304 1.3 27.6 0.7
F1 A:ORL304 2.1 30.7 0.7
F3 A:ORL304 2.1 31.6 0.7
C13 A:ORL304 2.3 21.0 0.7
C12 A:ORL304 2.7 20.2 0.7
C15 A:ORL304 3.6 21.6 0.7
CG A:MET67 3.7 53.4 1.0
CD2 A:LEU65 3.7 35.2 1.0
SD A:MET67 3.8 65.5 1.0
CE A:MET67 3.9 71.0 1.0
C11 A:ORL304 4.1 19.7 0.7
C12 A:1PE306 4.2 47.8 1.0
OH2 A:1PE306 4.3 51.8 1.0
C16 A:ORL304 4.7 18.5 0.7
CG A:LEU65 4.8 34.5 1.0
CZ3 A:TRP93 4.8 19.4 1.0
C10 A:ORL304 4.9 17.2 0.7

Fluorine binding site 3 out of 6 in 8b1z

Go back to Fluorine Binding Sites List in 8b1z
Fluorine binding site 3 out of 6 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56


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 CP56 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:31.6
occ:0.72
 F3 A:ORL304 0.0 31.6 0.7
C14 A:ORL304 1.3 27.6 0.7
F1 A:ORL304 2.1 30.7 0.7
F2 A:ORL304 2.1 33.5 0.7
C13 A:ORL304 2.3 21.0 0.7
C15 A:ORL304 3.1 21.6 0.7
C12 A:ORL304 3.2 20.2 0.7
C16 A:ORL304 4.4 18.5 0.7
C11 A:ORL304 4.5 19.7 0.7
CE A:MET67 4.8 71.0 1.0
OH2 A:1PE306 4.9 51.8 1.0
NE2 A:GLN123 4.9 21.8 0.5
C10 A:ORL304 4.9 17.2 0.7

Fluorine binding site 4 out of 6 in 8b1z

Go back to Fluorine Binding Sites List in 8b1z
Fluorine binding site 4 out of 6 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:35.7
occ:0.82
 F1 B:ORL303 0.0 35.7 0.8
C14 B:ORL303 1.3 30.2 0.8
F3 B:ORL303 2.1 36.0 0.8
F2 B:ORL303 2.1 33.1 0.8
C13 B:ORL303 2.3 23.3 0.8
C12 B:ORL303 2.7 23.6 0.8
C15 B:ORL303 3.6 21.5 0.8
CE B:MET67 3.7 58.4 1.0
CG B:MET67 3.7 50.0 1.0
SD B:MET67 3.8 64.0 1.0
C11 B:ORL303 4.1 20.4 0.8
CD2 B:LEU65 4.3 28.9 1.0
C16 B:ORL303 4.7 18.8 0.8
CB B:MET67 4.8 45.2 1.0
C10 B:ORL303 4.9 18.7 0.8

Fluorine binding site 5 out of 6 in 8b1z

Go back to Fluorine Binding Sites List in 8b1z
Fluorine binding site 5 out of 6 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:33.1
occ:0.82
 F2 B:ORL303 0.0 33.1 0.8
C14 B:ORL303 1.3 30.2 0.8
F3 B:ORL303 2.1 36.0 0.8
F1 B:ORL303 2.1 35.7 0.8
C13 B:ORL303 2.3 23.3 0.8
C15 B:ORL303 2.9 21.5 0.8
C12 B:ORL303 3.4 23.6 0.8
C16 B:ORL303 4.2 18.8 0.8
OE1 B:GLN123 4.3 19.5 0.6
O B:HOH421 4.3 34.6 1.0
C11 B:ORL303 4.6 20.4 0.8
C10 B:ORL303 4.9 18.7 0.8

Fluorine binding site 6 out of 6 in 8b1z

Go back to Fluorine Binding Sites List in 8b1z
Fluorine binding site 6 out of 6 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP56 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:36.0
occ:0.82
 F3 B:ORL303 0.0 36.0 0.8
C14 B:ORL303 1.3 30.2 0.8
F2 B:ORL303 2.1 33.1 0.8
F1 B:ORL303 2.1 35.7 0.8
C13 B:ORL303 2.3 23.3 0.8
C15 B:ORL303 3.0 21.5 0.8
OE1 B:GLN123 3.2 19.5 0.6
CD2 B:LEU65 3.3 28.9 1.0
C12 B:ORL303 3.3 23.6 0.8
CD B:GLN123 4.0 18.6 0.6
C16 B:ORL303 4.3 18.8 0.8
NE2 B:GLN123 4.5 20.1 0.6
CG B:GLN123 4.5 20.0 0.4
CZ3 B:TRP93 4.5 18.5 1.0
C11 B:ORL303 4.5 20.4 0.8
O B:HOH421 4.6 34.6 1.0
CB B:GLN123 4.7 18.9 0.4
CG B:LEU65 4.7 26.4 1.0
CE3 B:TRP93 4.7 16.9 1.0
C10 B:ORL303 4.9 18.7 0.8
CB B:GLN123 5.0 17.9 0.6

Reference:

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.
Page generated: Wed Jul 16 02:46:52 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy