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Bromine in PDB 8b1w: Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP35

Protein crystallography data

The structure of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP35, PDB code: 8b1w 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) 36.88 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.19, 73.699, 77.28, 90, 90, 90
R / Rfree (%) 19.2 / 22.2

Other elements in 8b1w:

The structure of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP35 also contains other interesting chemical elements:

Zinc (Zn) 4 atoms
Fluorine (F) 6 atoms
Calcium (Ca) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP35 (pdb code 8b1w). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP35, PDB code: 8b1w:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 8b1w

Go back to Bromine Binding Sites List in 8b1w
Bromine binding site 1 out of 2 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP35


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP35 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br305

b:36.1
occ:0.80
BR1 A:OQU305 0.0 36.1 0.8
C9 A:OQU305 1.9 32.6 0.8
C8 A:OQU305 2.9 32.8 0.8
C10 A:OQU305 2.9 30.5 0.8
O A:HOH462 3.2 24.5 1.0
CB A:HIS122 4.0 17.4 1.0
OD1 A:ASP124 4.0 19.5 1.0
N A:GLN123 4.1 20.2 1.0
O A:HOH440 4.1 16.8 1.0
CG A:HIS122 4.1 19.1 1.0
C7 A:OQU305 4.1 34.5 0.8
CZ3 A:TRP93 4.2 18.9 1.0
C5 A:OQU305 4.2 33.0 0.8
ND2 A:ASN220 4.3 36.9 1.0
ND1 A:HIS122 4.4 16.4 1.0
CB A:GLN123 4.6 20.5 1.0
C6 A:OQU305 4.7 34.4 0.8
N A:ASP124 4.7 18.8 1.0
CD2 A:HIS122 4.7 17.9 1.0
CA A:HIS122 4.7 17.9 1.0
CH2 A:TRP93 4.7 19.8 1.0
C A:HIS122 4.8 18.1 1.0
CA A:GLN123 4.8 20.2 1.0
CG A:ASP124 4.9 20.8 1.0

Bromine binding site 2 out of 2 in 8b1w

Go back to Bromine Binding Sites List in 8b1w
Bromine binding site 2 out of 2 in the Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP35


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Ndm-1 Metallo-Beta-Lactamase in Complex with Triazole-Based Inhibitor CP35 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br305

b:43.9
occ:0.80
BR1 B:OQU305 0.0 43.9 0.8
C9 B:OQU305 1.9 40.0 0.8
C8 B:OQU305 2.8 42.9 0.8
C10 B:OQU305 2.9 37.8 0.8
O B:HOH455 3.1 21.0 1.0
OD1 B:ASP124 4.0 18.2 1.0
CB B:HIS122 4.0 14.3 1.0
N B:GLN123 4.1 14.0 1.0
C7 B:OQU305 4.1 39.6 0.8
C5 B:OQU305 4.2 36.5 0.8
CZ3 B:TRP93 4.2 18.5 1.0
CG B:HIS122 4.3 17.4 1.0
O B:HOH434 4.4 19.6 1.0
ND2 B:ASN220 4.4 29.4 0.8
CB B:GLN123 4.4 17.4 1.0
ND1 B:HIS122 4.6 16.6 1.0
N B:ASP124 4.7 15.7 1.0
C6 B:OQU305 4.7 38.5 0.8
CG B:ASP124 4.8 19.8 1.0
CD2 B:HIS122 4.8 17.1 1.0
CA B:GLN123 4.8 15.3 1.0
CA B:HIS122 4.8 15.2 1.0
CH2 B:TRP93 4.8 18.8 1.0
C B:HIS122 4.9 13.3 1.0

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: Thu Jul 11 04:52:29 2024

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