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Fluorine in PDB 6bt6: Ctx-M-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor

Enzymatic activity of Ctx-M-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor

All present enzymatic activity of Ctx-M-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor:
3.5.2.6;

Protein crystallography data

The structure of Ctx-M-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor, PDB code: 6bt6 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) 29.40 / 1.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.190, 107.130, 47.850, 90.00, 101.52, 90.00
R / Rfree (%) 12.6 / 14.8

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 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor (pdb code 6bt6). 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 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor, PDB code: 6bt6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6bt6

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Fluorine binding site 1 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:11.2
occ:1.00
 F27 A:3GK301 0.0 11.2 1.0
C24 A:3GK301 1.3 10.6 1.0
F26 A:3GK301 2.1 11.0 1.0
F25 A:3GK301 2.2 12.9 1.0
C19 A:3GK301 2.3 8.8 1.0
C20 A:3GK301 3.1 7.9 1.0
O A:PRO167 3.1 6.2 1.0
C18 A:3GK301 3.2 8.7 1.0
N A:THR171 3.3 5.7 1.0
C A:ASN170 3.4 5.7 1.0
CG2 A:THR171 3.4 7.2 1.0
CA A:THR171 3.6 5.8 1.0
O A:ASN170 3.7 6.3 1.0
CB A:ASN170 3.9 6.4 1.0
CA A:ASN170 3.9 5.6 1.0
CA A:THR168 4.0 6.3 1.0
N A:ASN170 4.0 5.6 1.0
C A:PRO167 4.0 5.8 1.0
O A:THR168 4.1 6.6 1.0
CB A:THR171 4.2 6.5 1.0
C A:THR168 4.2 6.0 1.0
C15 A:3GK301 4.3 7.3 1.0
C17 A:3GK301 4.4 8.2 1.0
N A:THR168 4.5 5.8 1.0
C16 A:3GK301 4.9 7.6 1.0
O A:HOH806 4.9 30.4 1.0
CB A:PRO167 4.9 7.8 1.0
ND2 A:ASN170 4.9 7.3 1.0
C A:THR171 5.0 6.0 1.0
O A:HOH454 5.0 26.2 1.0
CG A:ASN170 5.0 6.6 1.0

Fluorine binding site 2 out of 12 in 6bt6

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Fluorine binding site 2 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:12.9
occ:1.00
 F25 A:3GK301 0.0 12.9 1.0
C24 A:3GK301 1.4 10.6 1.0
F27 A:3GK301 2.2 11.2 1.0
F26 A:3GK301 2.2 11.0 1.0
C19 A:3GK301 2.4 8.8 1.0
C18 A:3GK301 2.7 8.7 1.0
O A:HOH454 3.0 26.2 1.0
C20 A:3GK301 3.6 7.9 1.0
N1 A:3GK302 3.7 31.6 0.7
O A:HOH806 3.7 30.4 1.0
OD2 A:ASP240 3.9 10.3 1.0
C17 A:3GK301 4.1 8.2 1.0
N2 A:3GK302 4.2 31.6 0.7
CG2 A:THR171 4.3 7.2 1.0
CG A:ASP240 4.4 8.7 1.0
N5 A:3GK302 4.4 31.4 0.7
OD1 A:ASP240 4.7 9.2 1.0
CA A:THR171 4.8 5.8 1.0
C15 A:3GK301 4.8 7.3 1.0
O A:PRO167 4.9 6.2 1.0
N A:THR171 5.0 5.7 1.0
C16 A:3GK301 5.0 7.6 1.0

Fluorine binding site 3 out of 12 in 6bt6

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Fluorine binding site 3 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:11.0
occ:1.00
 F26 A:3GK301 0.0 11.0 1.0
C24 A:3GK301 1.4 10.6 1.0
F27 A:3GK301 2.1 11.2 1.0
F25 A:3GK301 2.2 12.9 1.0
C19 A:3GK301 2.4 8.8 1.0
C20 A:3GK301 2.8 7.9 1.0
O A:PRO167 3.2 6.2 1.0
CB A:PRO167 3.6 7.8 1.0
C18 A:3GK301 3.6 8.7 1.0
C A:PRO167 3.7 5.8 1.0
CG A:PRO167 3.8 8.2 1.0
C15 A:3GK301 4.2 7.3 1.0
N A:THR168 4.3 5.8 1.0
CA A:PRO167 4.3 6.8 1.0
CA A:THR168 4.3 6.3 1.0
N2 A:3GK302 4.3 31.6 0.7
N1 A:3GK302 4.5 31.6 0.7
C17 A:3GK301 4.7 8.2 1.0
ND2 A:ASN104 4.9 9.4 1.0
O14 A:3GK301 4.9 6.9 1.0
CG2 A:THR171 5.0 7.2 1.0

Fluorine binding site 4 out of 12 in 6bt6

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Fluorine binding site 4 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:28.6
occ:0.73
 F27 A:3GK302 0.0 28.6 0.7
C24 A:3GK302 1.3 28.2 0.7
F26 A:3GK302 2.1 27.6 0.7
F25 A:3GK302 2.2 28.8 0.7
C19 A:3GK302 2.3 27.9 0.7
C20 A:3GK302 2.9 28.0 0.7
OH A:TYR105 3.0 11.9 1.0
CZ A:TYR105 3.3 10.4 1.0
O A:HOH412 3.4 24.6 1.0
C18 A:3GK302 3.4 27.8 0.7
CE2 A:TYR105 3.7 8.6 1.0
CE1 A:TYR105 4.1 11.0 1.0
O A:HOH500 4.2 26.9 1.0
C15 A:3GK302 4.2 28.0 0.7
C17 A:3GK302 4.6 27.8 0.7
CD2 A:TYR105 4.6 7.7 1.0
CG2 A:THR216 4.8 6.6 1.0
O A:TYR129 4.9 6.4 1.0
O14 A:3GK302 4.9 28.6 0.7
C16 A:3GK302 4.9 27.9 0.7
CD1 A:TYR105 4.9 10.4 1.0
O A:HOH447 5.0 18.4 1.0

Fluorine binding site 5 out of 12 in 6bt6

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Fluorine binding site 5 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:28.8
occ:0.73
 F25 A:3GK302 0.0 28.8 0.7
C24 A:3GK302 1.4 28.2 0.7
F26 A:3GK302 2.2 27.6 0.7
F27 A:3GK302 2.2 28.6 0.7
C19 A:3GK302 2.3 27.9 0.7
C18 A:3GK302 2.6 27.8 0.7
C20 A:3GK302 3.6 28.0 0.7
NH2 A:ARG276 3.7 5.1 0.4
CG2 A:THR216 3.7 6.6 1.0
CB A:THR216 3.9 5.6 1.0
N5 A:3GK301 4.0 5.8 1.0
N1 A:3GK301 4.0 6.7 1.0
C17 A:3GK302 4.0 27.8 0.7
N4 A:3GK301 4.2 6.0 1.0
N2 A:3GK301 4.2 6.9 1.0
C3 A:3GK301 4.3 5.9 1.0
O A:HOH412 4.5 24.6 1.0
C15 A:3GK302 4.7 28.0 0.7
CZ A:ARG276 4.7 9.2 0.4
OG1 A:THR216 4.8 5.3 1.0
C16 A:3GK302 4.9 27.9 0.7
OG1 A:THR235 5.0 4.9 1.0
CA A:THR216 5.0 5.2 1.0

Fluorine binding site 6 out of 12 in 6bt6

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Fluorine binding site 6 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:27.6
occ:0.73
 F26 A:3GK302 0.0 27.6 0.7
C24 A:3GK302 1.4 28.2 0.7
F27 A:3GK302 2.1 28.6 0.7
F25 A:3GK302 2.2 28.8 0.7
C19 A:3GK302 2.4 27.9 0.7
C20 A:3GK302 3.0 28.0 0.7
N4 A:3GK301 3.4 6.0 1.0
CB A:SER130 3.4 6.0 1.0
C18 A:3GK302 3.4 27.8 0.7
C11 A:3GK301 3.5 6.4 1.0
CE2 A:TYR105 3.5 8.6 1.0
C3 A:3GK301 3.5 5.9 1.0
O A:HOH412 3.7 24.6 1.0
C6 A:3GK301 3.8 5.7 1.0
O A:TYR129 3.9 6.4 1.0
N5 A:3GK301 3.9 5.8 1.0
CZ A:TYR105 4.0 10.4 1.0
OG A:SER130 4.0 7.1 1.0
OH A:TYR105 4.1 11.9 1.0
N2 A:3GK301 4.2 6.9 1.0
CG2 A:THR216 4.2 6.6 1.0
CD2 A:TYR105 4.2 7.7 1.0
C15 A:3GK302 4.3 28.0 0.7
N1 A:3GK301 4.4 6.7 1.0
C10 A:3GK301 4.5 6.9 1.0
O A:SER130 4.6 5.6 1.0
CA A:SER130 4.6 5.1 1.0
C17 A:3GK302 4.6 27.8 0.7
C A:TYR129 4.7 5.3 1.0
CB A:THR216 4.9 5.6 1.0
C A:SER130 4.9 4.7 1.0
CE1 A:TYR105 5.0 11.0 1.0

Fluorine binding site 7 out of 12 in 6bt6

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Fluorine binding site 7 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:11.8
occ:1.00
 F27 B:3GK301 0.0 11.8 1.0
C24 B:3GK301 1.3 12.0 1.0
F26 B:3GK301 2.1 14.7 1.0
F25 B:3GK301 2.2 12.7 1.0
C19 B:3GK301 2.3 10.5 1.0
C20 B:3GK301 2.8 8.9 1.0
O B:PRO167 3.3 7.9 1.0
CB B:PRO167 3.5 8.8 1.0
C18 B:3GK301 3.6 10.9 1.0
C B:PRO167 3.7 7.6 1.0
CG B:PRO167 3.9 9.1 1.0
C15 B:3GK301 4.2 8.5 1.0
CA B:PRO167 4.3 7.6 1.0
N B:THR168 4.3 7.5 1.0
CA B:THR168 4.4 7.9 1.0
N4 B:3GK302 4.5 28.6 0.6
C17 B:3GK301 4.7 10.6 1.0
O B:HOH805 4.9 25.1 1.0
O14 B:3GK301 4.9 8.0 1.0
N5 B:3GK302 4.9 28.6 0.6
C16 B:3GK301 5.0 9.2 1.0
ND2 B:ASN104 5.0 10.2 1.0

Fluorine binding site 8 out of 12 in 6bt6

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Fluorine binding site 8 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:12.7
occ:1.00
 F25 B:3GK301 0.0 12.7 1.0
C24 B:3GK301 1.4 12.0 1.0
F27 B:3GK301 2.2 11.8 1.0
F26 B:3GK301 2.2 14.7 1.0
C19 B:3GK301 2.3 10.5 1.0
C20 B:3GK301 3.1 8.9 1.0
O B:PRO167 3.1 7.9 1.0
C18 B:3GK301 3.2 10.9 1.0
N B:THR171 3.3 7.7 1.0
C B:ASN170 3.4 8.0 1.0
CG2 B:THR171 3.4 9.6 1.0
CA B:THR171 3.6 8.4 1.0
O B:ASN170 3.7 8.1 1.0
CB B:ASN170 3.8 8.0 1.0
CA B:ASN170 3.9 7.3 1.0
N B:ASN170 4.0 7.0 1.0
CA B:THR168 4.0 7.9 1.0
C B:PRO167 4.0 7.6 1.0
O B:THR168 4.1 8.1 1.0
CB B:THR171 4.2 8.8 1.0
C B:THR168 4.2 7.7 1.0
C15 B:3GK301 4.3 8.5 1.0
C17 B:3GK301 4.4 10.6 1.0
N B:THR168 4.5 7.5 1.0
O B:HOH805 4.7 25.1 1.0
ND2 B:ASN170 4.9 8.8 1.0
C16 B:3GK301 4.9 9.2 1.0
CG B:ASN170 4.9 8.3 1.0
CB B:PRO167 5.0 8.8 1.0
C B:THR171 5.0 8.5 1.0

Fluorine binding site 9 out of 12 in 6bt6

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Fluorine binding site 9 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:14.7
occ:1.00
 F26 B:3GK301 0.0 14.7 1.0
C24 B:3GK301 1.4 12.0 1.0
F27 B:3GK301 2.1 11.8 1.0
F25 B:3GK301 2.2 12.7 1.0
C19 B:3GK301 2.4 10.5 1.0
C18 B:3GK301 2.8 10.9 1.0
O B:HOH449 3.1 27.1 1.0
O B:HOH805 3.4 25.1 1.0
C20 B:3GK301 3.6 8.9 1.0
N5 B:3GK302 4.0 28.6 0.6
OD2 B:ASP240 4.0 14.5 1.0
C17 B:3GK301 4.2 10.6 1.0
N4 B:3GK302 4.2 28.6 0.6
CG2 B:THR171 4.3 9.6 1.0
CG B:ASP240 4.4 12.4 1.0
OD1 B:ASP240 4.6 12.6 1.0
C15 B:3GK301 4.8 8.5 1.0
CA B:THR171 4.8 8.4 1.0
O B:PRO167 4.9 7.9 1.0
N1 B:3GK302 4.9 28.2 0.6

Fluorine binding site 10 out of 12 in 6bt6

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Fluorine binding site 10 out of 12 in the Ctx-M-14 S237A 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-14 S237A Beta-Lactamase in Complex with A Non-Covalent Tetrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:31.6
occ:0.61
 F27 B:3GK302 0.0 31.6 0.6
C24 B:3GK302 1.3 31.9 0.6
F26 B:3GK302 2.1 32.2 0.6
F25 B:3GK302 2.2 32.2 0.6
C19 B:3GK302 2.3 31.4 0.6
C20 B:3GK302 3.0 31.1 0.6
C18 B:3GK302 3.3 31.2 0.6
N4 B:3GK301 3.4 6.9 1.0
CB B:SER130 3.4 6.0 1.0
C3 B:3GK301 3.5 7.0 1.0
CE2 B:TYR105 3.5 9.6 1.0
C11 B:3GK301 3.6 6.7 1.0
O B:HOH415 3.8 21.2 1.0
C6 B:3GK301 3.8 6.9 1.0
N5 B:3GK301 3.9 7.2 1.0
O B:TYR129 3.9 7.0 1.0
CZ B:TYR105 4.0 11.7 1.0
OH B:TYR105 4.0 14.0 1.0
OG B:SER130 4.1 7.1 1.0
N2 B:3GK301 4.1 7.8 1.0
CG2 B:THR216 4.1 6.9 1.0
C15 B:3GK302 4.3 30.9 0.6
CD2 B:TYR105 4.3 8.7 1.0
N1 B:3GK301 4.3 7.7 1.0
C17 B:3GK302 4.5 31.1 0.6
C10 B:3GK301 4.6 7.4 1.0
O B:SER130 4.6 6.1 1.0
CA B:SER130 4.7 5.4 1.0
C B:TYR129 4.8 6.0 1.0
CB B:THR216 4.9 6.4 1.0
C16 B:3GK302 4.9 31.1 0.6
CE1 B:TYR105 5.0 12.5 1.0
C B:SER130 5.0 5.4 1.0

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 18:20:47 2024

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