Fluorine in PDB 6jn4: Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor Wl- 001

All present enzymatic activity of Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor Wl- 001:
3.5.2.6;

The structure of Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor Wl- 001, PDB code: 6jn4 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)	47.57 / 1.90
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	164.785, 164.785, 94.683, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 22.1

The binding sites of Fluorine atom in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor Wl- 001 (pdb code 6jn4). 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 Wl- 001, PDB code: 6jn4:
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 Wl- 001


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 Wl- 001 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:19.8 occ:1.00 F18 A:BX9301 0.0 19.8 1.0 C15 A:BX9301 1.4 20.8 1.0 C14 A:BX9301 2.4 22.3 1.0 C16 A:BX9301 2.4 18.7 1.0 O A:HOH598 3.1 25.2 1.0 O A:HOH464 3.2 21.4 1.0 O A:HOH450 3.2 25.2 1.0 C13 A:BX9301 3.6 18.2 1.0 C17 A:BX9301 3.7 17.6 1.0 O A:HOH586 3.7 32.7 1.0 O A:TYR129 4.1 12.1 1.0 C12 A:BX9301 4.2 11.8 1.0 CB A:SER130 4.3 19.7 1.0 CD1 A:TRP105 4.4 48.3 1.0 C A:ACY304 4.7 4.0 1.0 OXT A:ACY304 4.7 35.5 1.0 CB A:TRP105 4.8 25.9 1.0 CH3 A:ACY304 4.8 13.7 1.0 CG A:TRP105 4.8 36.9 1.0 O A:HOH567 4.8 31.8 1.0 O A:SER130 5.0 11.4 1.0

Fluorine binding site 2 out of 4 in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor Wl- 001


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 Wl- 001 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:13.3 occ:1.00 F18 B:BX9301 0.0 13.3 1.0 C15 B:BX9301 1.4 17.1 1.0 C16 B:BX9301 2.4 9.2 1.0 C14 B:BX9301 2.4 18.1 1.0 O B:HOH484 3.4 24.4 1.0 O B:HOH408 3.6 24.6 1.0 C13 B:BX9301 3.7 16.6 1.0 C17 B:BX9301 3.7 10.7 1.0 O B:TYR129 4.1 8.2 1.0 CD1 B:TRP105 4.2 14.2 1.0 C12 B:BX9301 4.2 11.4 1.0 CB B:SER130 4.3 14.1 1.0 CB B:TRP105 4.8 13.6 1.0 CG B:TRP105 4.8 14.0 1.0 CH3 B:ACY303 4.9 11.0 1.0 C B:ACY303 5.0 1.4 1.0

Fluorine binding site 3 out of 4 in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor Wl- 001


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 Wl- 001 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:25.4 occ:1.00 F18 C:BX9301 0.0 25.4 1.0 C15 C:BX9301 1.4 31.8 1.0 C14 C:BX9301 2.3 31.1 1.0 C16 C:BX9301 2.4 25.5 1.0 O C:HOH497 3.4 31.5 1.0 C13 C:BX9301 3.6 31.6 1.0 C17 C:BX9301 3.6 24.3 1.0 C12 C:BX9301 4.1 19.2 1.0 CD1 C:TRP105 4.2 61.7 1.0 CB C:SER130 4.3 20.3 1.0 O C:TYR129 4.4 14.9 1.0 CH3 C:ACY303 4.6 15.1 1.0 C C:ACY303 4.8 9.4 1.0 NE1 C:TRP105 4.9 69.8 1.0 CG C:TRP105 4.9 54.0 1.0

Fluorine binding site 4 out of 4 in the Serine Beta-Lactamase Kpc-2 in Complex with Dual Mbl/Sbl Inhibitor Wl- 001


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 Wl- 001 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:35.9 occ:1.00 F18 D:BX9301 0.0 35.9 1.0 C15 D:BX9301 1.4 35.4 1.0 C14 D:BX9301 2.4 32.6 1.0 C16 D:BX9301 2.4 31.0 1.0 O D:HOH508 2.9 29.8 1.0 C13 D:BX9301 3.6 32.8 1.0 C17 D:BX9301 3.7 29.2 1.0 C12 D:BX9301 4.2 33.0 1.0 CB D:SER130 4.2 23.9 1.0 O D:TYR129 4.3 21.3 1.0 CD1 D:TRP105 4.4 51.9 1.0 CH3 D:ACY303 4.6 27.3 1.0 C D:ACY303 4.7 8.9 1.0 O D:ACY303 4.7 36.8 1.0 OG D:SER130 4.8 24.9 1.0 CB D:TRP105 4.8 36.7 1.0 CG D:TRP105 4.9 44.9 1.0 O D:SER130 5.0 17.6 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