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Fluorine in PDB 6bu3: Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor

Enzymatic activity of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor

All present enzymatic activity of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor:
3.5.2.6;

Protein crystallography data

The structure of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor, PDB code: 6bu3 was solved by O.A.Pemberton, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.95 / 1.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 44.960, 107.240, 47.790, 90.00, 101.86, 90.00
R / Rfree (%) 14.1 / 16.6

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor (pdb code 6bu3). 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-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor, PDB code: 6bu3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6bu3

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Fluorine binding site 1 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:13.6
occ:1.00
 F27 A:3GK301 0.0 13.6 1.0
C24 A:3GK301 1.3 12.2 1.0
F26 A:3GK301 2.1 12.3 1.0
F25 A:3GK301 2.2 15.9 1.0
C19 A:3GK301 2.3 9.6 1.0
C20 A:3GK301 3.1 8.3 1.0
O A:PRO167 3.2 7.1 1.0
C18 A:3GK301 3.2 10.4 1.0
CG2 A:THR171 3.3 9.8 1.0
N A:THR171 3.4 7.4 1.0
C A:ASN170 3.5 6.5 1.0
CA A:THR171 3.6 7.4 1.0
CA A:THR168 3.9 7.1 1.0
O A:ASN170 3.9 7.1 1.0
CB A:ASN170 4.0 7.0 1.0
C A:PRO167 4.0 7.0 1.0
CA A:ASN170 4.1 7.3 1.0
CB A:THR171 4.1 8.8 1.0
N A:ASN170 4.1 6.4 1.0
O A:THR168 4.1 7.2 1.0
C A:THR168 4.2 6.5 1.0
C15 A:3GK301 4.3 7.9 1.0
C17 A:3GK301 4.4 9.3 1.0
N A:THR168 4.4 7.0 1.0
C16 A:3GK301 4.9 8.6 1.0
CB A:PRO167 5.0 7.6 1.0
C A:THR171 5.0 8.2 1.0
CB A:THR168 5.0 7.8 1.0

Fluorine binding site 2 out of 12 in 6bu3

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Fluorine binding site 2 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:15.9
occ:1.00
 F25 A:3GK301 0.0 15.9 1.0
C24 A:3GK301 1.3 12.2 1.0
F26 A:3GK301 2.1 12.3 1.0
F27 A:3GK301 2.2 13.6 1.0
C19 A:3GK301 2.3 9.6 1.0
C18 A:3GK301 2.7 10.4 1.0
C20 A:3GK301 3.6 8.3 1.0
C17 A:3GK301 4.1 9.3 1.0
CG2 A:THR171 4.2 9.8 1.0
C15 A:3GK301 4.7 7.9 1.0
N5 A:3GK302 4.8 17.4 0.8
CA A:THR171 4.8 7.4 1.0
O A:PRO167 4.9 7.1 1.0
C16 A:3GK301 5.0 8.6 1.0

Fluorine binding site 3 out of 12 in 6bu3

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Fluorine binding site 3 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:12.3
occ:1.00
 F26 A:3GK301 0.0 12.3 1.0
C24 A:3GK301 1.4 12.2 1.0
F27 A:3GK301 2.1 13.6 1.0
F25 A:3GK301 2.1 15.9 1.0
C19 A:3GK301 2.4 9.6 1.0
C20 A:3GK301 2.8 8.3 1.0
O A:PRO167 3.3 7.1 1.0
CB A:PRO167 3.5 7.6 1.0
C18 A:3GK301 3.6 10.4 1.0
C A:PRO167 3.7 7.0 1.0
CG A:PRO167 3.8 8.3 1.0
C15 A:3GK301 4.2 7.9 1.0
N A:THR168 4.2 7.0 1.0
CA A:THR168 4.2 7.1 1.0
CA A:PRO167 4.3 7.0 1.0
O A:HOH574 4.3 33.6 1.0
ND2 A:ASN104 4.8 9.7 1.0
C17 A:3GK301 4.8 9.3 1.0
O14 A:3GK301 4.8 7.6 1.0
CG2 A:THR168 4.9 8.5 1.0
CG2 A:THR171 4.9 9.8 1.0

Fluorine binding site 4 out of 12 in 6bu3

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Fluorine binding site 4 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:20.2
occ:0.78
 F27 A:3GK302 0.0 20.2 0.8
C24 A:3GK302 1.3 19.9 0.8
F25 A:3GK302 2.1 21.9 0.8
F26 A:3GK302 2.2 19.4 0.8
C19 A:3GK302 2.3 17.4 0.8
C18 A:3GK302 2.9 16.8 0.8
O A:HOH603 3.2 10.0 1.0
C20 A:3GK302 3.4 15.8 0.8
OG A:SER237 3.5 6.9 1.0
CB A:SER237 3.5 6.9 1.0
CB A:SER274 3.7 12.9 1.0
OG A:SER274 3.9 13.9 1.0
CD A:ARG276 4.1 8.9 1.0
C17 A:3GK302 4.2 16.1 0.8
N1 A:3GK301 4.3 5.4 1.0
N2 A:3GK301 4.3 6.0 1.0
CG A:ARG276 4.4 8.3 1.0
NE A:ARG276 4.5 11.6 1.0
C15 A:3GK302 4.6 16.1 0.8
O A:HOH571 4.7 11.2 1.0
O A:HOH429 4.7 20.2 1.0
CG2 A:THR244 4.7 7.6 1.0
C16 A:3GK302 4.9 16.2 0.8
CA A:SER237 5.0 6.1 1.0
CZ A:ARG276 5.0 15.1 1.0
NH1 A:ARG276 5.0 15.3 1.0

Fluorine binding site 5 out of 12 in 6bu3

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Fluorine binding site 5 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:21.9
occ:0.78
 F25 A:3GK302 0.0 21.9 0.8
C24 A:3GK302 1.3 19.9 0.8
F27 A:3GK302 2.1 20.2 0.8
F26 A:3GK302 2.2 19.4 0.8
C19 A:3GK302 2.3 17.4 0.8
C18 A:3GK302 2.8 16.8 0.8
C20 A:3GK302 3.4 15.8 0.8
OG A:SER274 3.5 13.9 1.0
NE A:ARG276 3.9 11.6 1.0
CZ A:ARG276 3.9 15.1 1.0
O A:HOH704 4.0 28.4 1.0
CB A:SER274 4.0 12.9 1.0
NH1 A:ARG276 4.2 15.3 1.0
C17 A:3GK302 4.2 16.1 0.8
CD A:ARG276 4.2 8.9 1.0
NH2 A:ARG276 4.4 18.0 1.0
C15 A:3GK302 4.6 16.1 0.8
O A:HOH603 4.6 10.0 1.0
O3 A:SO4303 4.7 24.2 1.0
CG A:ARG276 4.9 8.3 1.0
O A:HOH571 4.9 11.2 1.0
C16 A:3GK302 4.9 16.2 0.8
CG2 B:THR227 4.9 22.6 1.0

Fluorine binding site 6 out of 12 in 6bu3

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Fluorine binding site 6 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:19.4
occ:0.78
 F26 A:3GK302 0.0 19.4 0.8
C24 A:3GK302 1.4 19.9 0.8
F27 A:3GK302 2.2 20.2 0.8
F25 A:3GK302 2.2 21.9 0.8
C19 A:3GK302 2.4 17.4 0.8
C20 A:3GK302 2.8 15.8 0.8
CB A:SER274 3.4 12.9 1.0
O A:HOH429 3.5 20.2 1.0
OG A:SER274 3.5 13.9 1.0
C18 A:3GK302 3.7 16.8 0.8
OG A:SER237 3.7 6.9 1.0
CB A:SER237 4.1 6.9 1.0
O A:HOH645 4.1 32.9 1.0
C15 A:3GK302 4.2 16.1 0.8
O A:HOH585 4.7 18.3 1.0
CA A:SER274 4.8 9.9 1.0
C17 A:3GK302 4.8 16.1 0.8
N12 A:3GK302 4.9 15.9 0.8
CG2 B:THR227 5.0 22.6 1.0

Fluorine binding site 7 out of 12 in 6bu3

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Fluorine binding site 7 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:15.5
occ:1.00
 F27 B:3GK301 0.0 15.5 1.0
C24 B:3GK301 1.3 12.2 1.0
F26 B:3GK301 2.1 12.1 1.0
F25 B:3GK301 2.2 13.5 1.0
C19 B:3GK301 2.3 9.7 1.0
C18 B:3GK301 2.7 9.2 1.0
O B:HOH791 3.1 36.2 1.0
C20 B:3GK301 3.6 7.3 1.0
C17 B:3GK301 4.1 8.9 1.0
CG2 B:THR171 4.4 7.7 1.0
O B:HOH500 4.6 20.6 1.0
N5 B:3GK302 4.7 16.0 0.8
C15 B:3GK301 4.7 6.9 1.0
N4 B:3GK302 4.8 14.8 0.8
C16 B:3GK301 5.0 7.2 1.0
CA B:THR171 5.0 6.1 1.0
O B:PRO167 5.0 6.3 1.0

Fluorine binding site 8 out of 12 in 6bu3

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Fluorine binding site 8 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:13.5
occ:1.00
 F25 B:3GK301 0.0 13.5 1.0
C24 B:3GK301 1.3 12.2 1.0
F26 B:3GK301 2.1 12.1 1.0
F27 B:3GK301 2.2 15.5 1.0
C19 B:3GK301 2.3 9.7 1.0
C20 B:3GK301 3.1 7.3 1.0
C18 B:3GK301 3.2 9.2 1.0
O B:PRO167 3.3 6.3 1.0
CG2 B:THR171 3.4 7.7 1.0
N B:THR171 3.4 5.6 1.0
C B:ASN170 3.6 5.2 1.0
CA B:THR171 3.6 6.1 1.0
O B:ASN170 4.0 5.9 1.0
CA B:THR168 4.0 6.7 1.0
CB B:ASN170 4.1 6.8 1.0
C B:PRO167 4.1 6.2 1.0
CB B:THR171 4.1 7.1 1.0
CA B:ASN170 4.2 5.7 1.0
O B:THR168 4.2 6.8 1.0
N B:ASN170 4.2 5.6 1.0
C15 B:3GK301 4.3 6.9 1.0
C B:THR168 4.3 6.4 1.0
O B:HOH791 4.3 36.2 1.0
C17 B:3GK301 4.4 8.9 1.0
N B:THR168 4.5 6.1 1.0
C16 B:3GK301 4.9 7.2 1.0
CB B:PRO167 5.0 7.5 1.0
C B:THR171 5.0 6.1 1.0

Fluorine binding site 9 out of 12 in 6bu3

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Fluorine binding site 9 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:12.1
occ:1.00
 F26 B:3GK301 0.0 12.1 1.0
C24 B:3GK301 1.4 12.2 1.0
F25 B:3GK301 2.1 13.5 1.0
F27 B:3GK301 2.1 15.5 1.0
C19 B:3GK301 2.4 9.7 1.0
C20 B:3GK301 2.8 7.3 1.0
O B:PRO167 3.3 6.3 1.0
CB B:PRO167 3.5 7.5 1.0
C18 B:3GK301 3.6 9.2 1.0
C B:PRO167 3.7 6.2 1.0
CG B:PRO167 3.8 7.6 1.0
O B:HOH500 3.9 20.6 1.0
C15 B:3GK301 4.2 6.9 1.0
CA B:PRO167 4.3 6.9 1.0
N B:THR168 4.3 6.1 1.0
CA B:THR168 4.4 6.7 1.0
ND2 B:ASN104 4.5 8.4 1.0
C17 B:3GK301 4.8 8.9 1.0
O14 B:3GK301 4.8 6.7 1.0
O B:HOH791 4.8 36.2 1.0

Fluorine binding site 10 out of 12 in 6bu3

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Fluorine binding site 10 out of 12 in the Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Ctx-M-27 Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:20.1
occ:0.79
 F27 B:3GK302 0.0 20.1 0.8
C24 B:3GK302 1.3 18.8 0.8
F26 B:3GK302 2.1 20.1 0.8
F25 B:3GK302 2.2 19.0 0.8
C19 B:3GK302 2.3 16.4 0.8
C20 B:3GK302 2.7 14.9 0.8
O B:HOH760 3.3 48.4 1.0
OG B:SER274 3.4 15.8 1.0
CB B:SER274 3.5 13.7 1.0
O B:HOH416 3.5 14.8 1.0
O B:HOH464 3.6 40.2 1.0
C18 B:3GK302 3.6 15.8 0.8
OG B:SER237 3.8 6.1 1.0
O B:HOH612 4.0 23.0 1.0
C15 B:3GK302 4.1 14.6 0.8
CB B:SER237 4.2 5.6 1.0
O B:HOH549 4.5 23.4 1.0
O A:HOH641 4.6 49.1 1.0
O B:HOH647 4.6 64.6 1.0
C17 B:3GK302 4.7 15.7 0.8
CA B:SER274 4.9 10.5 1.0
N12 B:3GK302 4.9 13.4 0.8
CG2 A:THR227 5.0 20.7 1.0
C16 B:3GK302 5.0 15.7 0.8

Reference:

O.A.Pemberton, X.Zhang, D.A.Nichols, K.Defrees, P.Jaishankar, R.Bonnet, J.Adams, L.N.Shaw, A.R.Renslo, Y.Chen. Antibacterial Spectrum of A Tetrazole-Based Reversible Inhibitor of Serine Beta-Lactamases. Antimicrob. Agents V. 62 2018CHEMOTHER..
ISSN: ESSN 1098-6596
PubMed: 29844038
DOI: 10.1128/AAC.02563-17
Page generated: Thu Aug 1 18:22:02 2024

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