Fluorine in PDB 6jn5: Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23

All present enzymatic activity of Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23:
3.5.2.6;

The structure of Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23, PDB code: 6jn5 was solved by G.-B.Li, S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.56 / 1.97
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	164.757, 164.757, 94.499, 90.00, 90.00, 120.00
R / Rfree (%)	27.5 / 31.6

The binding sites of Fluorine atom in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23 (pdb code 6jn5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23, PDB code: 6jn5:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.6 occ:1.00 F18 A:BXU301 0.0 30.6 1.0 C15 A:BXU301 1.4 29.0 1.0 C14 A:BXU301 2.4 37.0 1.0 C16 A:BXU301 2.4 34.5 1.0 O A:HOH470 2.4 11.8 1.0 C13 A:BXU301 3.6 41.4 1.0 C17 A:BXU301 3.7 27.2 1.0 CD1 A:TRP105 3.8 44.2 1.0 O A:TYR129 4.0 8.1 1.0 CB A:SER130 4.1 17.0 1.0 C12 A:BXU301 4.1 19.6 1.0 CG A:TRP105 4.6 40.8 1.0 NE1 A:TRP105 4.6 52.3 1.0 O A:HOH450 4.7 3.3 1.0 CB A:TRP105 4.8 25.4 1.0 OG A:SER130 4.8 12.4 1.0

Fluorine binding site 2 out of 4 in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:9.1 occ:1.00 F18 B:BXU301 0.0 9.1 1.0 C15 B:BXU301 1.4 13.7 1.0 C16 B:BXU301 2.3 14.9 1.0 C14 B:BXU301 2.4 13.7 1.0 C17 B:BXU301 3.6 14.6 1.0 C13 B:BXU301 3.7 15.4 1.0 C12 B:BXU301 4.1 12.1 1.0 CD1 B:TRP105 4.2 13.1 1.0 O B:TYR129 4.3 11.2 1.0 CB B:SER130 4.5 15.0 1.0 O B:HOH445 4.8 10.0 1.0 CG B:TRP105 4.9 15.8 1.0 NE1 B:TRP105 5.0 15.2 1.0

Fluorine binding site 3 out of 4 in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:32.4 occ:1.00 F18 C:BXU301 0.0 32.4 1.0 C15 C:BXU301 1.4 38.7 1.0 C14 C:BXU301 2.3 31.0 1.0 C16 C:BXU301 2.4 34.6 1.0 O C:HOH437 2.6 21.9 1.0 C13 C:BXU301 3.6 35.7 1.0 C17 C:BXU301 3.7 26.0 1.0 CD1 C:TRP105 4.1 57.6 1.0 C12 C:BXU301 4.1 26.8 1.0 CB C:SER130 4.5 21.5 1.0 NE1 C:TRP105 4.6 60.8 1.0 O C:HOH432 4.6 19.0 1.0 O C:TYR129 4.6 15.2 1.0 CG2 C:THR216 5.0 8.6 1.0

Fluorine binding site 4 out of 4 in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor MS23 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:47.6 occ:1.00 F18 D:BXU301 0.0 47.6 1.0 C15 D:BXU301 1.4 38.5 1.0 C14 D:BXU301 2.3 34.6 1.0 C16 D:BXU301 2.4 38.0 1.0 C13 D:BXU301 3.6 38.3 1.0 O D:TYR129 3.6 15.9 1.0 C17 D:BXU301 3.7 37.0 1.0 CB D:SER130 3.9 20.9 1.0 C12 D:BXU301 4.2 43.5 1.0 O D:SER130 4.6 24.5 1.0 C D:TYR129 4.7 14.0 1.0 OG D:SER130 4.7 21.9 1.0 CD1 D:TRP105 4.8 42.7 1.0 O D:HOH415 4.8 5.5 1.0 C D:SER130 4.9 15.4 1.0 CA D:SER130 4.9 14.4 1.0 CG2 D:THR216 4.9 15.4 1.0 CB D:TRP105 4.9 33.1 1.0

Y.L.Wang, S.Liu, Z.J.Yu, Y.Lei, M.Y.Huang, Y.H.Yan, Q.Ma, Y.Zheng, H.Deng, Y.Sun, C.Wu, Y.Yu, Q.Chen, Z.Wang, Y.Wu, G.B.Li. Structure-Based Development of (1-(3'-Mercaptopropanamido)Methyl)Boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-Beta-Lactamases. J.Med.Chem. V. 62 7160 2019.
ISSN: ISSN 0022-2623
PubMed: 31269398
DOI: 10.1021/ACS.JMEDCHEM.9B00735