Atomistry » Fluorine » PDB 6onv-6p3p » 6oof
Atomistry »
  Fluorine »
    PDB 6onv-6p3p »
      6oof »

Fluorine in PDB 6oof: Ctx-M-14 Beta Lactamase with Compound 20

Enzymatic activity of Ctx-M-14 Beta Lactamase with Compound 20

All present enzymatic activity of Ctx-M-14 Beta Lactamase with Compound 20:
3.5.2.6;

Protein crystallography data

The structure of Ctx-M-14 Beta Lactamase with Compound 20, PDB code: 6oof 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) 35.30 / 1.24
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.161, 107.211, 47.884, 90.00, 101.66, 90.00
R / Rfree (%) 17.1 / 20.1

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Ctx-M-14 Beta Lactamase with Compound 20 (pdb code 6oof). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Ctx-M-14 Beta Lactamase with Compound 20, PDB code: 6oof:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 1 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.4
occ:1.00
 F07 A:R6Z301 0.0 17.4 1.0
C06 A:R6Z301 1.3 13.0 1.0
F09 A:R6Z301 2.1 15.2 1.0
F08 A:R6Z301 2.2 17.5 1.0
C05 A:R6Z301 2.4 13.2 1.0
C10 A:R6Z301 2.8 10.7 1.0
N24 A:R6Z302 3.1 9.5 1.0
CB A:THR216 3.3 8.9 1.0
CG2 A:THR216 3.3 9.2 1.0
N23 A:R6Z302 3.4 9.0 1.0
N25 A:R6Z302 3.5 9.7 1.0
O A:HOH471 3.5 14.0 1.0
C04 A:R6Z301 3.6 12.8 1.0
OG1 A:THR235 3.8 9.2 1.0
OG1 A:THR216 3.9 8.7 1.0
C22 A:R6Z302 3.9 8.9 1.0
N26 A:R6Z302 4.0 9.7 1.0
O A:HOH631 4.0 20.2 1.0
C11 A:R6Z301 4.2 12.9 1.0
O A:HOH486 4.2 11.9 1.0
CB A:SER130 4.4 8.3 1.0
CA A:THR216 4.6 8.2 1.0
C03 A:R6Z301 4.7 11.2 1.0
O A:THR216 4.7 8.8 1.0
O A:HOH646 4.8 22.2 1.0
OG A:SER130 4.8 9.6 1.0
CB A:THR235 4.8 7.7 1.0
C21 A:R6Z302 4.9 8.9 1.0
C17 A:R6Z301 5.0 11.4 1.0

Fluorine binding site 2 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 2 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.5
occ:1.00
 F08 A:R6Z301 0.0 17.5 1.0
C06 A:R6Z301 1.3 13.0 1.0
F09 A:R6Z301 2.2 15.2 1.0
F07 A:R6Z301 2.2 17.4 1.0
C05 A:R6Z301 2.4 13.2 1.0
C10 A:R6Z301 3.2 10.7 1.0
C04 A:R6Z301 3.2 12.8 1.0
O A:HOH631 3.2 20.2 1.0
CG2 A:THR216 3.8 9.2 1.0
O A:HOH646 3.8 22.2 1.0
OH A:TYR105 3.8 15.5 1.0
O A:HOH455 4.2 13.2 1.0
CB A:THR216 4.2 8.9 1.0
O A:HOH524 4.3 20.8 1.0
O A:HOH471 4.4 14.0 1.0
C11 A:R6Z301 4.4 12.9 1.0
C03 A:R6Z301 4.4 11.2 1.0
CZ A:TYR105 4.5 11.2 1.0
CE2 A:TYR105 4.9 10.8 1.0
C17 A:R6Z301 4.9 11.4 1.0

Fluorine binding site 3 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 3 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:15.2
occ:1.00
 F09 A:R6Z301 0.0 15.2 1.0
C06 A:R6Z301 1.3 13.0 1.0
F07 A:R6Z301 2.1 17.4 1.0
F08 A:R6Z301 2.2 17.5 1.0
C05 A:R6Z301 2.3 13.2 1.0
C04 A:R6Z301 2.7 12.8 1.0
CE2 A:TYR105 3.5 10.8 1.0
CB A:SER130 3.6 8.3 1.0
C10 A:R6Z301 3.6 10.7 1.0
N23 A:R6Z302 3.6 9.0 1.0
OH A:TYR105 3.7 15.5 1.0
CZ A:TYR105 3.8 11.2 1.0
C27 A:R6Z302 3.8 8.8 1.0
C22 A:R6Z302 3.9 8.9 1.0
O A:TYR129 3.9 10.3 1.0
O A:HOH455 4.0 13.2 1.0
CG2 A:THR216 4.0 9.2 1.0
N24 A:R6Z302 4.0 9.5 1.0
C03 A:R6Z301 4.1 11.2 1.0
C21 A:R6Z302 4.2 8.9 1.0
OG A:SER130 4.3 9.6 1.0
CD2 A:TYR105 4.4 10.0 1.0
N26 A:R6Z302 4.5 9.7 1.0
N25 A:R6Z302 4.6 9.7 1.0
C11 A:R6Z301 4.7 12.9 1.0
C A:TYR129 4.7 8.2 1.0
CB A:THR216 4.7 8.9 1.0
CA A:SER130 4.8 8.2 1.0
C28 A:R6Z302 4.8 10.3 1.0
CE1 A:TYR105 4.8 13.3 1.0
O A:SER130 4.9 9.1 1.0
C17 A:R6Z301 4.9 11.4 1.0
C02 A:R6Z301 5.0 14.2 1.0

Fluorine binding site 4 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 4 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:17.2
occ:1.00
 F07 A:R6Z302 0.0 17.2 1.0
C06 A:R6Z302 1.3 18.7 1.0
F09 A:R6Z302 2.1 17.6 1.0
F08 A:R6Z302 2.2 35.3 1.0
C05 A:R6Z302 2.4 19.2 1.0
C04 A:R6Z302 2.8 13.0 1.0
O A:PRO167 3.4 9.6 1.0
C10 A:R6Z302 3.6 15.7 1.0
CB A:PRO167 3.7 14.3 1.0
C A:PRO167 3.8 9.0 1.0
CG A:PRO167 4.0 13.2 1.0
O A:HOH582 4.2 23.0 1.0
C03 A:R6Z302 4.2 12.1 1.0
CA A:THR168 4.3 9.5 1.0
N A:THR168 4.3 10.2 1.0
CA A:PRO167 4.4 9.6 1.0
ND2 A:ASN104 4.7 11.4 1.0
C11 A:R6Z302 4.7 12.3 1.0
CG2 A:THR171 4.9 13.6 1.0
CG2 A:THR168 5.0 14.4 1.0
C17 A:R6Z302 5.0 11.9 1.0
O01 A:R6Z302 5.0 12.5 1.0

Fluorine binding site 5 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 5 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:35.3
occ:1.00
 F08 A:R6Z302 0.0 35.3 1.0
C06 A:R6Z302 1.4 18.7 1.0
F09 A:R6Z302 2.2 17.6 1.0
F07 A:R6Z302 2.2 17.2 1.0
C05 A:R6Z302 2.4 19.2 1.0
C10 A:R6Z302 2.8 15.7 1.0
C04 A:R6Z302 3.7 13.0 1.0
CG2 A:THR171 4.1 13.6 1.0
C11 A:R6Z302 4.1 12.3 1.0
CA A:THR171 4.6 10.0 1.0
C03 A:R6Z302 4.8 12.1 1.0
N16 A:R6Z302 4.9 19.6 1.0
N A:THR171 4.9 9.7 1.0
O A:HOH431 4.9 16.7 1.0
O A:ASN170 4.9 10.4 1.0
CB A:THR171 5.0 9.8 1.0
O A:PRO167 5.0 9.6 1.0
C17 A:R6Z302 5.0 11.9 1.0

Fluorine binding site 6 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 6 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:17.6
occ:1.00
 F09 A:R6Z302 0.0 17.6 1.0
C06 A:R6Z302 1.3 18.7 1.0
F07 A:R6Z302 2.1 17.2 1.0
F08 A:R6Z302 2.2 35.3 1.0
C05 A:R6Z302 2.3 19.2 1.0
C04 A:R6Z302 3.1 13.0 1.0
O A:PRO167 3.2 9.6 1.0
N A:THR171 3.2 9.7 1.0
C A:ASN170 3.3 10.0 1.0
C10 A:R6Z302 3.3 15.7 1.0
CG2 A:THR171 3.4 13.6 1.0
CA A:THR171 3.6 10.0 1.0
O A:ASN170 3.6 10.4 1.0
CB A:ASN170 3.8 12.1 1.0
CA A:ASN170 3.9 10.6 1.0
CA A:THR168 3.9 9.5 1.0
N A:ASN170 4.0 11.1 1.0
C A:PRO167 4.1 9.0 1.0
O A:THR168 4.1 11.4 1.0
CB A:THR171 4.1 9.8 1.0
C A:THR168 4.2 10.6 1.0
C03 A:R6Z302 4.3 12.1 1.0
N A:THR168 4.5 10.2 1.0
C11 A:R6Z302 4.5 12.3 1.0
C17 A:R6Z302 4.9 11.9 1.0
C A:THR171 4.9 10.1 1.0
CB A:PRO167 5.0 14.3 1.0
CG A:ASN170 5.0 12.3 1.0
ND2 A:ASN170 5.0 14.0 1.0

Fluorine binding site 7 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 7 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:14.9
occ:1.00
 F07 B:R6Z301 0.0 14.9 1.0
C06 B:R6Z301 1.3 14.0 1.0
F09 B:R6Z301 2.1 14.3 1.0
F08 B:R6Z301 2.2 15.2 1.0
C05 B:R6Z301 2.4 12.2 1.0
C04 B:R6Z301 2.7 9.9 1.0
CB B:SER130 3.5 9.6 1.0
CE2 B:TYR105 3.5 9.6 1.0
OH B:TYR105 3.6 13.1 1.0
C10 B:R6Z301 3.6 10.9 1.0
N23 B:R6Z302 3.6 9.0 1.0
CZ B:TYR105 3.7 10.9 1.0
O B:HOH427 3.8 13.4 1.0
O B:TYR129 3.8 9.7 1.0
CG2 B:THR216 3.9 9.3 1.0
C22 B:R6Z302 3.9 8.9 1.0
C27 B:R6Z302 3.9 9.3 1.0
N24 B:R6Z302 4.1 9.4 1.0
C03 B:R6Z301 4.1 11.0 1.0
OG B:SER130 4.3 10.9 1.0
C21 B:R6Z302 4.3 9.2 1.0
CD2 B:TYR105 4.5 11.4 1.0
N26 B:R6Z302 4.5 9.3 1.0
N25 B:R6Z302 4.6 9.8 1.0
C B:TYR129 4.6 9.7 1.0
CB B:THR216 4.7 8.8 1.0
C11 B:R6Z301 4.7 12.5 1.0
CA B:SER130 4.7 7.8 1.0
O B:SER130 4.7 8.3 1.0
CE1 B:TYR105 4.8 11.4 1.0
C28 B:R6Z302 4.9 9.8 1.0
C17 B:R6Z301 4.9 10.8 1.0
C02 B:R6Z301 5.0 13.2 1.0
O01 B:R6Z301 5.0 14.6 1.0

Fluorine binding site 8 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 8 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:15.2
occ:1.00
 F08 B:R6Z301 0.0 15.2 1.0
C06 B:R6Z301 1.3 14.0 1.0
F07 B:R6Z301 2.2 14.9 1.0
F09 B:R6Z301 2.2 14.3 1.0
C05 B:R6Z301 2.3 12.2 1.0
C10 B:R6Z301 2.7 10.9 1.0
N24 B:R6Z302 3.1 9.4 1.0
CG2 B:THR216 3.3 9.3 1.0
CB B:THR216 3.3 8.8 1.0
O B:HOH537 3.4 13.2 1.0
N23 B:R6Z302 3.4 9.0 1.0
N25 B:R6Z302 3.4 9.8 1.0
C04 B:R6Z301 3.5 9.9 1.0
OG1 B:THR235 3.7 9.0 1.0
OG1 B:THR216 3.9 8.9 1.0
C22 B:R6Z302 3.9 8.9 1.0
N26 B:R6Z302 4.0 9.3 1.0
O B:HOH662 4.0 17.5 1.0
C11 B:R6Z301 4.0 12.5 1.0
O B:HOH492 4.1 11.9 1.0
CB B:SER130 4.4 9.6 1.0
CA B:THR216 4.6 7.0 1.0
C03 B:R6Z301 4.6 11.0 1.0
O B:THR216 4.8 9.4 1.0
O B:HOH659 4.8 17.2 1.0
CB B:THR235 4.8 8.7 1.0
OG B:SER130 4.8 10.9 1.0
C17 B:R6Z301 4.9 10.8 1.0
C21 B:R6Z302 4.9 9.2 1.0

Fluorine binding site 9 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 9 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:14.3
occ:1.00
 F09 B:R6Z301 0.0 14.3 1.0
C06 B:R6Z301 1.3 14.0 1.0
F07 B:R6Z301 2.1 14.9 1.0
F08 B:R6Z301 2.2 15.2 1.0
C05 B:R6Z301 2.4 12.2 1.0
C10 B:R6Z301 3.2 10.9 1.0
C04 B:R6Z301 3.2 9.9 1.0
O B:HOH662 3.2 17.5 1.0
OH B:TYR105 3.6 13.1 1.0
CG2 B:THR216 3.7 9.3 1.0
O B:HOH659 3.7 17.2 1.0
O B:HOH427 3.8 13.4 1.0
O B:HOH441 4.2 17.6 1.0
CB B:THR216 4.2 8.8 1.0
C11 B:R6Z301 4.4 12.5 1.0
CZ B:TYR105 4.4 10.9 1.0
O B:HOH537 4.4 13.2 1.0
C03 B:R6Z301 4.4 11.0 1.0
CE2 B:TYR105 4.8 9.6 1.0
C17 B:R6Z301 4.9 10.8 1.0

Fluorine binding site 10 out of 12 in 6oof

Go back to Fluorine Binding Sites List in 6oof
Fluorine binding site 10 out of 12 in the Ctx-M-14 Beta Lactamase with Compound 20


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 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:21.1
occ:1.00
 F07 B:R6Z302 0.0 21.1 1.0
C06 B:R6Z302 1.4 12.0 1.0
F09 B:R6Z302 2.1 17.3 1.0
F08 B:R6Z302 2.3 17.5 1.0
C05 B:R6Z302 2.4 15.2 1.0
C10 B:R6Z302 2.8 14.3 1.0
C04 B:R6Z302 3.6 10.7 1.0
C11 B:R6Z302 4.2 15.1 1.0
CG2 B:THR171 4.2 14.2 1.0
C03 B:R6Z302 4.7 10.8 1.0
O B:PRO167 4.8 10.7 1.0
N16 B:R6Z302 4.9 22.8 1.0
CA B:THR171 4.9 11.2 1.0

Reference:

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
Page generated: Thu Aug 1 23:51:32 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy