Bromine in PDB 6ibv: Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1

All present enzymatic activity of Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1:
3.5.2.6;

The structure of Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1, PDB code: 6ibv was solved by L.Maso, A.Quotadamo, P.Bellio, M.Montanari, G.Celenza, A.Venturelli, M.P.Costi, D.Tondi, L.Cendron, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.67 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.407, 73.824, 77.868, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 25.2

The structure of Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Zinc	(Zn)	4 atoms
Calcium	(Ca)	3 atoms

The binding sites of Bromine atom in the Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1 (pdb code 6ibv). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1, PDB code: 6ibv:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:30.0 occ:1.00 BR A:H9E301 0.0 30.0 1.0 C14 A:H9E301 1.5 30.0 1.0 C01 A:H9E301 2.4 30.0 1.0 C02 A:H9E301 2.9 30.0 1.0 C13 A:H9E301 3.7 30.0 1.0 CD2 A:LEU65 3.8 26.4 1.0 O A:ASP66 4.2 32.1 1.0 CG2 A:VAL73 4.2 21.1 1.0 C03 A:H9E301 4.4 30.0 1.0 O A:LEU65 4.5 26.8 1.0 CG A:LEU65 4.7 24.9 1.0 CB A:VAL73 4.8 18.8 1.0 C A:ASP66 4.8 32.7 1.0 C12 A:H9E301 5.0 30.0 1.0 CH2 A:TRP93 5.0 10.3 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Ndm-1 Beta-Lactamase in Complex with Broad Spectrum Boronic Inhibitor Cpd 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:30.0 occ:1.00 BR B:H9E302 0.0 30.0 1.0 C14 B:H9E302 1.5 30.0 1.0 C01 B:H9E302 2.4 30.0 1.0 C02 B:H9E302 3.0 30.0 1.0 OD2 B:ASP66 3.6 37.7 1.0 C13 B:H9E302 3.6 30.0 1.0 OD1 B:ASP66 3.7 36.8 1.0 CG B:ASP66 3.9 35.1 1.0 C03 B:H9E302 4.5 30.0 1.0 O B:LEU65 4.5 20.1 1.0 CD2 B:LEU65 4.6 22.3 1.0 CG2 B:VAL73 4.6 21.5 1.0 CH2 B:TRP93 4.8 9.6 1.0 CG B:LEU65 4.8 20.2 1.0 CZ3 B:TRP93 4.8 9.8 1.0 O B:HOH401 4.9 44.8 1.0 C12 B:H9E302 4.9 30.0 1.0 CB B:LEU65 5.0 17.0 1.0 CB B:VAL73 5.0 20.5 1.0

L.Cendron, A.Quotadamo, L.Maso, P.Bellio, M.Montanari, G.Celenza, A.Venturelli, M.P.Costi, D.Tondi. X-Ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid Beta-Lactamase Inhibitors. Acs Med.Chem.Lett. V. 10 650 2019.
ISSN: ISSN 1948-5875
PubMed: 30996812
DOI: 10.1021/ACSMEDCHEMLETT.8B00607