Fluorine in PDB 6zxi: Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310

Enzymatic activity of Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310

All present enzymatic activity of Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310:
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310, PDB code: 6zxi was solved by J.D.Docquier, C.Pozzi, F.De Luca, M.Benvenuti, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.61 / 1.85
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 44.798, 105.106, 125.426, 90, 90, 90
R / Rfree (%) 17.2 / 21.8

Other elements in 6zxi:

The structure of Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310 (pdb code 6zxi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310, PDB code: 6zxi:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6zxi

Go back to Fluorine Binding Sites List in 6zxi
Fluorine binding site 1 out of 2 in the Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:58.8
occ:1.00
 F10 A:QS8301 0.0 58.8 1.0
C1 A:QS8301 1.4 48.0 1.0
N2 A:QS8301 2.4 40.8 1.0
C6 A:QS8301 2.4 49.4 1.0
C5 A:QS8301 2.9 49.2 1.0
C3 A:QS8301 2.9 54.2 1.0
C7 A:QS8301 3.5 32.2 1.0
C4 A:QS8301 3.5 56.4 1.0
CD2 A:LEU158 3.8 31.2 0.3
O2 A:CO2304 4.1 46.2 1.0
O8 A:QS8301 4.1 28.4 1.0
O A:TYR211 4.1 28.4 1.0
CD2 A:LEU158 4.3 34.7 0.7
CG2 A:VAL120 4.3 47.5 1.0
CD1 A:LEU158 4.4 31.9 0.7
OG A:SER70 4.6 27.9 1.0
OG1 A:THR213 4.7 37.8 1.0
N11 A:QS8301 4.7 63.7 1.0

Fluorine binding site 2 out of 2 in 6zxi

Go back to Fluorine Binding Sites List in 6zxi
Fluorine binding site 2 out of 2 in the Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Oxa-48 Carbapenem-Hydrolyzing Class D Beta- Lactamase in Complex with the Dbo Inhibitor ANT3310 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:61.9
occ:1.00
 F10 B:QS8301 0.0 61.9 1.0
C1 B:QS8301 1.4 47.6 1.0
N2 B:QS8301 2.4 44.1 1.0
C6 B:QS8301 2.4 46.3 1.0
O B:HOH615 2.8 58.4 1.0
C3 B:QS8301 3.0 53.2 1.0
C5 B:QS8301 3.1 48.5 1.0
O B:HOH556 3.4 56.8 1.0
C7 B:QS8301 3.4 35.1 1.0
C4 B:QS8301 3.6 54.7 1.0
CD1 B:LEU158 3.9 60.0 1.0
O B:TYR211 4.0 27.7 1.0
O8 B:QS8301 4.1 27.1 1.0
CD2 B:LEU158 4.1 51.2 1.0
CG2 B:VAL120 4.5 34.4 1.0
OG B:SER70 4.6 28.1 1.0
CG B:LEU158 4.7 54.7 1.0
OG1 B:THR213 4.8 40.9 1.0
N11 B:QS8301 4.8 62.0 1.0

Reference:

D.T.Davies, S.Leiris, N.Sprynski, J.Castandet, C.Lozano, J.Bousquet, M.Zalacain, F.Marcoccia, M.Benvenuti, C.Pozzi, S.Mangani, J.D.Docquier, M.Lemonnier, M.Everett. Discovery of Sodium (2R,5R)-2-Fluoro-7-Oxo-1,6-Diazabicyclo[3.2.1]Octan-6-Yl Sulphate (ANT3310), A Novel Broad-Spectrum Serine Beta-Lactamase Inhibitor of the Diazabicyclooctane Class, Differentiated By Additional Activity in Combination with Meropenem Against the Who Priority Pathogens Carbapenem Resistant Acinetobacter Baumannii (Crab) To Be Published.
Page generated: Sat Aug 21 13:45:05 2021

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