Fluorine in PDB 6ooj: Ctx-M-14 Beta Lactamase with Compound 14

All present enzymatic activity of Ctx-M-14 Beta Lactamase with Compound 14:
3.5.2.6;

The structure of Ctx-M-14 Beta Lactamase with Compound 14, PDB code: 6ooj was solved by M.Kemp, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.71 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.096, 106.929, 47.830, 90.00, 101.61, 90.00
R / Rfree (%)	13.9 / 16.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Fluorine atom in the Ctx-M-14 Beta Lactamase with Compound 14 (pdb code 6ooj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 15 binding sites of Fluorine where determined in the Ctx-M-14 Beta Lactamase with Compound 14, PDB code: 6ooj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:15.8 occ:0.81 F07 A:J1X301 0.0 15.8 0.8 C06 A:J1X301 1.3 16.7 0.8 F08 A:J1X301 2.1 21.4 0.8 F09 A:J1X301 2.1 16.4 0.8 C05 A:J1X301 2.3 13.5 0.8 C04 A:J1X301 2.7 12.5 0.8 CB A:SER130 3.5 11.4 1.0 N23 A:J1X302 3.6 8.8 0.9 CE1 A:TYR105 3.6 13.4 1.0 C10 A:J1X301 3.6 13.6 0.8 OH A:TYR105 3.7 19.2 1.0 C22 A:J1X302 3.8 7.7 0.9 CZ A:TYR105 3.8 16.6 1.0 C27 A:J1X302 3.9 8.5 0.9 CG2 A:THR216 3.9 9.7 1.0 O A:TYR129 3.9 11.2 1.0 N24 A:J1X302 4.0 8.9 0.9 C03 A:J1X301 4.0 12.7 0.8 O A:HOH433 4.1 15.7 1.0 OG A:SER130 4.2 15.5 1.0 C21 A:J1X302 4.2 8.8 0.9 N26 A:J1X302 4.4 8.0 0.9 CD1 A:TYR105 4.5 11.7 1.0 N25 A:J1X302 4.5 9.1 0.9 CB A:THR216 4.6 9.9 1.0 CA A:SER130 4.7 10.2 1.0 C11 A:J1X301 4.7 17.2 0.8 C A:TYR129 4.7 8.9 1.0 CE2 A:TYR105 4.8 15.2 1.0 O A:SER130 4.8 10.3 1.0 C28 A:J1X302 4.8 9.3 0.9 C17 A:J1X301 4.9 12.6 0.8 C02 A:J1X301 4.9 13.0 0.8 O01 A:J1X301 4.9 21.8 0.8

Fluorine binding site 2 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:21.4 occ:0.81 F08 A:J1X301 0.0 21.4 0.8 C06 A:J1X301 1.3 16.7 0.8 F09 A:J1X301 2.1 16.4 0.8 F07 A:J1X301 2.1 15.8 0.8 C05 A:J1X301 2.3 13.5 0.8 C10 A:J1X301 3.1 13.6 0.8 C04 A:J1X301 3.2 12.5 0.8 O A:HOH633 3.2 28.7 1.0 CG2 A:THR216 3.6 9.7 1.0 O A:HOH656 3.7 25.1 1.0 OH A:TYR105 3.8 19.2 1.0 CB A:THR216 4.1 9.9 1.0 O A:HOH433 4.2 15.7 1.0 O A:HOH501 4.3 16.4 1.0 C11 A:J1X301 4.4 17.2 0.8 O A:HOH477 4.4 25.4 1.0 C03 A:J1X301 4.4 12.7 0.8 CZ A:TYR105 4.5 16.6 1.0 CE1 A:TYR105 4.8 13.4 1.0 C17 A:J1X301 4.9 12.6 0.8

Fluorine binding site 3 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:16.4 occ:0.81 F09 A:J1X301 0.0 16.4 0.8 C06 A:J1X301 1.3 16.7 0.8 F08 A:J1X301 2.1 21.4 0.8 F07 A:J1X301 2.1 15.8 0.8 C05 A:J1X301 2.3 13.5 0.8 C10 A:J1X301 2.8 13.6 0.8 N24 A:J1X302 3.1 8.9 0.9 CG2 A:THR216 3.3 9.7 1.0 CB A:THR216 3.3 9.9 1.0 O A:HOH501 3.4 16.4 1.0 N23 A:J1X302 3.4 8.8 0.9 N25 A:J1X302 3.4 9.1 0.9 C04 A:J1X301 3.5 12.5 0.8 OG1 A:THR235 3.8 9.4 1.0 N26 A:J1X302 3.8 8.0 0.9 C22 A:J1X302 3.8 7.7 0.9 OG1 A:THR216 3.9 10.3 1.0 O A:HOH633 4.0 28.7 1.0 C11 A:J1X301 4.1 17.2 0.8 O A:HOH527 4.4 13.6 1.0 CB A:SER130 4.5 11.4 1.0 C03 A:J1X301 4.6 12.7 0.8 CA A:THR216 4.6 9.4 1.0 O A:THR216 4.7 11.1 1.0 O A:HOH656 4.8 25.1 1.0 OG A:SER130 4.8 15.5 1.0 CB A:THR235 4.8 9.8 1.0 C21 A:J1X302 4.8 8.8 0.9 C17 A:J1X301 4.9 12.6 0.8

Fluorine binding site 4 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:15.6 occ:0.89 F07 A:J1X302 0.0 15.6 0.9 C06 A:J1X302 1.3 16.2 0.9 F09 A:J1X302 2.1 13.6 0.9 F08 A:J1X302 2.2 20.7 0.9 C05 A:J1X302 2.3 12.1 0.9 C04 A:J1X302 3.1 11.1 0.9 O A:PRO167 3.2 11.8 1.0 C10 A:J1X302 3.2 13.1 0.9 N A:THR171 3.3 10.3 1.0 CG2 A:THR171 3.3 11.8 1.0 C A:ASN170 3.4 11.3 1.0 CA A:THR171 3.6 10.8 1.0 O A:ASN170 3.8 11.1 1.0 CA A:THR168 3.8 10.8 1.0 CB A:ASN170 4.0 11.1 1.0 CA A:ASN170 4.0 10.1 1.0 O A:THR168 4.0 11.3 1.0 C A:PRO167 4.0 10.1 1.0 N A:ASN170 4.1 10.0 1.0 CB A:THR171 4.1 10.5 1.0 C A:THR168 4.1 10.9 1.0 C03 A:J1X302 4.3 10.0 0.9 N A:THR168 4.4 9.7 1.0 C11 A:J1X302 4.5 10.4 0.9 CB A:THR168 4.9 12.1 1.0 C17 A:J1X302 4.9 10.9 0.9 C A:THR171 4.9 14.2 1.0 OG1 A:THR171 5.0 10.7 1.0 CB A:PRO167 5.0 11.2 1.0

Fluorine binding site 5 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:20.7 occ:0.89 F08 A:J1X302 0.0 20.7 0.9 C06 A:J1X302 1.3 16.2 0.9 F09 A:J1X302 2.1 13.6 0.9 F07 A:J1X302 2.2 15.6 0.9 C05 A:J1X302 2.3 12.1 0.9 C10 A:J1X302 2.7 13.1 0.9 O A:HOH609 3.4 37.5 1.0 C04 A:J1X302 3.6 11.1 0.9 C11 A:J1X302 4.1 10.4 0.9 CG2 A:THR171 4.2 11.8 1.0 C03 A:J1X302 4.7 10.0 0.9 CA A:THR171 4.8 10.8 1.0 O A:PRO167 4.9 11.8 1.0 C17 A:J1X302 4.9 10.9 0.9 C16 A:J1X302 4.9 12.5 0.9 N12 A:J1X302 5.0 14.0 0.9

Fluorine binding site 6 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:13.6 occ:0.89 F09 A:J1X302 0.0 13.6 0.9 C06 A:J1X302 1.3 16.2 0.9 F08 A:J1X302 2.1 20.7 0.9 F07 A:J1X302 2.1 15.6 0.9 C05 A:J1X302 2.3 12.1 0.9 C04 A:J1X302 2.8 11.1 0.9 O A:PRO167 3.2 11.8 1.0 CB A:PRO167 3.5 11.2 1.0 C10 A:J1X302 3.5 13.1 0.9 C A:PRO167 3.6 10.1 1.0 CG A:PRO167 3.8 13.2 1.0 CA A:THR168 4.0 10.8 1.0 N A:THR168 4.1 9.7 1.0 C03 A:J1X302 4.1 10.0 0.9 CA A:PRO167 4.2 10.0 1.0 O A:HOH460 4.5 30.4 1.0 C11 A:J1X302 4.7 10.4 0.9 CG2 A:THR168 4.8 13.7 1.0 ND2 A:ASN104 4.8 14.3 1.0 CG2 A:THR171 4.9 11.8 1.0 C17 A:J1X302 4.9 10.9 0.9 O01 A:J1X302 4.9 11.0 0.9 C A:THR168 5.0 10.9 1.0 CB A:THR168 5.0 12.1 1.0

Fluorine binding site 7 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:18.2 occ:0.47 F07 B:J1X301 0.0 18.2 0.5 F09 B:J1X301 0.5 13.3 0.5 C06 B:J1X301 1.4 15.7 0.5 C06 B:J1X301 1.4 14.5 0.5 F07 B:J1X301 2.0 17.5 0.5 F09 B:J1X301 2.2 14.8 0.5 F08 B:J1X301 2.2 17.1 0.5 C05 B:J1X301 2.4 16.4 0.5 F08 B:J1X301 2.4 15.5 0.5 C05 B:J1X301 2.6 14.6 0.5 N25 B:J1X302 2.9 10.2 0.9 C10 B:J1X301 2.9 15.4 0.5 CG2 B:THR216 3.1 11.3 1.0 N26 B:J1X302 3.2 8.7 0.9 C04 B:J1X301 3.2 13.3 0.5 CB B:THR216 3.3 9.5 1.0 N24 B:J1X302 3.4 10.0 0.9 C04 B:J1X301 3.5 13.2 0.5 OG1 B:THR235 3.6 10.7 1.0 O B:HOH534 3.6 16.4 1.0 C10 B:J1X301 3.7 13.1 0.5 C22 B:J1X302 3.7 9.2 0.9 OG1 B:THR216 3.8 10.6 1.0 N23 B:J1X302 3.8 9.2 0.9 CB B:SER130 4.0 11.7 1.0 C11 B:J1X301 4.3 16.8 0.5 OG B:SER130 4.4 11.8 1.0 C03 B:J1X301 4.5 12.9 0.5 O B:HOH412 4.6 14.1 1.0 CA B:THR216 4.6 9.9 1.0 C03 B:J1X301 4.7 14.8 0.5 C21 B:J1X302 4.7 8.5 0.9 CB B:THR235 4.7 9.9 1.0 O B:THR216 4.9 11.1 1.0 C11 B:J1X301 4.9 17.1 0.5 O B:HOH466 4.9 15.3 1.0 C27 B:J1X302 4.9 9.2 0.9

Fluorine binding site 8 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:17.5 occ:0.53 F07 B:J1X301 0.0 17.5 0.5 F08 B:J1X301 0.6 17.1 0.5 C06 B:J1X301 1.4 14.5 0.5 C06 B:J1X301 1.5 15.7 0.5 F07 B:J1X301 2.0 18.2 0.5 F08 B:J1X301 2.2 15.5 0.5 F09 B:J1X301 2.3 13.3 0.5 C05 B:J1X301 2.4 16.4 0.5 C05 B:J1X301 2.4 14.6 0.5 F09 B:J1X301 2.6 14.8 0.5 C04 B:J1X301 2.7 13.2 0.5 C10 B:J1X301 2.8 13.1 0.5 CB B:SER130 3.3 11.7 1.0 N26 B:J1X302 3.4 8.7 0.9 CE1 B:TYR105 3.4 11.4 1.0 C10 B:J1X301 3.6 15.4 0.5 C04 B:J1X301 3.7 13.3 0.5 C22 B:J1X302 3.7 9.2 0.9 C27 B:J1X302 3.7 9.2 0.9 O B:TYR129 3.8 12.3 1.0 OH B:TYR105 3.8 15.9 1.0 CZ B:TYR105 3.8 14.0 1.0 N25 B:J1X302 3.9 10.2 0.9 CG2 B:THR216 3.9 11.3 1.0 OG B:SER130 3.9 11.8 1.0 O B:HOH419 3.9 15.8 1.0 C03 B:J1X301 4.0 14.8 0.5 C21 B:J1X302 4.1 8.5 0.9 C11 B:J1X301 4.2 17.1 0.5 CD1 B:TYR105 4.3 13.0 1.0 N23 B:J1X302 4.3 9.2 0.9 N24 B:J1X302 4.4 10.0 0.9 CA B:SER130 4.5 10.6 1.0 C B:TYR129 4.6 10.6 1.0 O B:SER130 4.6 10.3 1.0 CB B:THR216 4.7 9.5 1.0 C11 B:J1X301 4.7 16.8 0.5 C28 B:J1X302 4.7 9.4 0.9 C03 B:J1X301 4.8 12.9 0.5 C B:SER130 4.9 9.2 1.0 CE2 B:TYR105 4.9 14.6 1.0 N B:SER130 4.9 10.0 1.0 O01 B:J1X301 4.9 16.8 0.5 C17 B:J1X301 4.9 11.7 0.5 C02 B:J1X301 4.9 13.3 0.5

Fluorine binding site 9 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:17.1 occ:0.47 F08 B:J1X301 0.0 17.1 0.5 F07 B:J1X301 0.6 17.5 0.5 C06 B:J1X301 1.3 14.5 0.5 C06 B:J1X301 1.3 15.7 0.5 F08 B:J1X301 1.7 15.5 0.5 F07 B:J1X301 2.2 18.2 0.5 F09 B:J1X301 2.2 14.8 0.5 C05 B:J1X301 2.3 14.6 0.5 C05 B:J1X301 2.3 16.4 0.5 F09 B:J1X301 2.4 13.3 0.5 C04 B:J1X301 2.6 13.2 0.5 C10 B:J1X301 2.8 13.1 0.5 OH B:TYR105 3.2 15.9 1.0 CE1 B:TYR105 3.3 11.4 1.0 CZ B:TYR105 3.4 14.0 1.0 O B:HOH419 3.5 15.8 1.0 C04 B:J1X301 3.6 13.3 0.5 C10 B:J1X301 3.6 15.4 0.5 CB B:SER130 3.7 11.7 1.0 O B:TYR129 3.8 12.3 1.0 CG2 B:THR216 3.9 11.3 1.0 N26 B:J1X302 4.0 8.7 0.9 C03 B:J1X301 4.0 14.8 0.5 C11 B:J1X301 4.2 17.1 0.5 C27 B:J1X302 4.2 9.2 0.9 C22 B:J1X302 4.2 9.2 0.9 CD1 B:TYR105 4.2 13.0 1.0 N25 B:J1X302 4.4 10.2 0.9 OG B:SER130 4.5 11.8 1.0 C21 B:J1X302 4.5 8.5 0.9 CE2 B:TYR105 4.5 14.6 1.0 C B:TYR129 4.6 10.6 1.0 C03 B:J1X301 4.7 12.9 0.5 CB B:THR216 4.7 9.5 1.0 C11 B:J1X301 4.8 16.8 0.5 N23 B:J1X302 4.8 9.2 0.9 O01 B:J1X301 4.8 16.8 0.5 CA B:SER130 4.8 10.6 1.0 O B:SER130 4.9 10.3 1.0 N24 B:J1X302 4.9 10.0 0.9 C02 B:J1X301 4.9 13.3 0.5 C17 B:J1X301 5.0 11.7 0.5 C17 B:J1X301 5.0 15.1 0.5

Fluorine binding site 10 out of 15 in the Ctx-M-14 Beta Lactamase with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Ctx-M-14 Beta Lactamase with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:15.5 occ:0.53 F08 B:J1X301 0.0 15.5 0.5 F09 B:J1X301 0.7 14.8 0.5 C06 B:J1X301 1.3 15.7 0.5 C06 B:J1X301 1.4 14.5 0.5 F08 B:J1X301 1.7 17.1 0.5 F07 B:J1X301 2.2 17.5 0.5 F09 B:J1X301 2.3 13.3 0.5 C05 B:J1X301 2.3 16.4 0.5 C05 B:J1X301 2.3 14.6 0.5 F07 B:J1X301 2.4 18.2 0.5 C04 B:J1X301 3.0 13.3 0.5 C04 B:J1X301 3.0 13.2 0.5 C10 B:J1X301 3.3 15.4 0.5 C10 B:J1X301 3.3 13.1 0.5 OH B:TYR105 3.4 15.9 1.0 CG2 B:THR216 3.7 11.3 1.0 O B:HOH419 3.7 15.8 1.0 O B:HOH571 3.7 21.8 1.0 CZ B:TYR105 4.1 14.0 1.0 C03 B:J1X301 4.2 12.9 0.5 C03 B:J1X301 4.3 14.8 0.5 CB B:THR216 4.3 9.5 1.0 CE1 B:TYR105 4.4 11.4 1.0 C11 B:J1X301 4.5 16.8 0.5 C11 B:J1X301 4.5 17.1 0.5 O B:HOH534 4.7 16.4 1.0 C17 B:J1X301 4.9 15.1 0.5 O B:TYR129 4.9 12.3 1.0 C17 B:J1X301 4.9 11.7 0.5 O B:HOH444 5.0 21.4 1.0

K.Defrees, M.T.Kemp, X.Elhilali-Pollard, X.Zhang, A.Mohamed, Y.Chen, A.R.Renslo. An Empirical Study of Amide-Heteroarene Pi-Stacking Interactions Using Reversible Inhibitors of A Bacterial Serine Hydrolase. Org Chem Front V. 6 1749 2019.
ISSN: ISSN 2052-4110
PubMed: 32774871
DOI: 10.1039/C9QO00342H