Fluorine in PDB 8e1q: The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044

Protein crystallography data

The structure of The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044, PDB code: 8e1q was solved by M.G.Cuypers, J.P.Slavish, Z.Rankovic, S.W.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.91 / 2.50
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 88.837, 88.837, 133.209, 90, 90, 90
R / Rfree (%) 22.7 / 26.3

Other elements in 8e1q:

The structure of The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044 also contains other interesting chemical elements:

Manganese (Mn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044 (pdb code 8e1q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044, PDB code: 8e1q:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8e1q

Go back to Fluorine Binding Sites List in 8e1q
Fluorine binding site 1 out of 6 in the The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:123.2
occ:0.48
 F09 A:U0I203 0.0 123.2 0.5
F09 A:U0I203 0.6 123.6 0.5
C08 A:U0I203 1.1 122.9 0.5
C08 A:U0I203 1.4 121.8 0.5
F11 A:U0I203 1.8 121.5 0.5
F10 A:U0I203 2.0 117.6 0.5
F11 A:U0I203 2.2 119.4 0.5
F10 A:U0I203 2.2 115.6 0.5
C07 A:U0I203 2.4 119.7 0.5
C07 A:U0I203 2.4 120.1 0.5
C06 A:U0I203 3.0 116.6 0.5
C05 A:U0I203 3.1 108.6 0.5
C06 A:U0I203 3.3 116.5 0.5
C12 A:U0I203 3.4 116.0 0.5
C05 A:U0I203 3.4 108.0 0.5
C12 A:U0I203 3.4 115.0 0.5
C04 A:U0I203 3.8 105.4 0.5
C04 A:U0I203 4.0 105.4 0.5
C15 A:U0I203 4.3 114.4 0.5
N16 A:U0I203 4.5 104.4 0.5
N16 A:U0I203 4.6 104.6 0.5
C15 A:U0I203 4.6 113.8 0.5
N03 A:U0I203 4.6 94.2 0.5
C13 A:U0I203 4.6 113.0 0.5
C13 A:U0I203 4.7 113.0 0.5
O26 A:U0I203 4.7 102.4 0.5
N03 A:U0I203 4.7 94.3 0.5
NZ A:LYS134 4.9 108.0 1.0

Fluorine binding site 2 out of 6 in 8e1q

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Fluorine binding site 2 out of 6 in the The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:123.6
occ:0.52
 F09 A:U0I203 0.0 123.6 0.5
F09 A:U0I203 0.6 123.2 0.5
C08 A:U0I203 1.4 122.9 0.5
C08 A:U0I203 1.7 121.8 0.5
F11 A:U0I203 2.2 121.5 0.5
F10 A:U0I203 2.2 117.6 0.5
C07 A:U0I203 2.4 120.1 0.5
C07 A:U0I203 2.4 119.7 0.5
F10 A:U0I203 2.6 115.6 0.5
F11 A:U0I203 2.7 119.4 0.5
C05 A:U0I203 2.7 108.6 0.5
C06 A:U0I203 2.8 116.6 0.5
C06 A:U0I203 3.0 116.5 0.5
C05 A:U0I203 3.1 108.0 0.5
C12 A:U0I203 3.5 116.0 0.5
C12 A:U0I203 3.5 115.0 0.5
C04 A:U0I203 3.7 105.4 0.5
C04 A:U0I203 3.8 105.4 0.5
C15 A:U0I203 4.1 114.4 0.5
C15 A:U0I203 4.3 113.8 0.5
N16 A:U0I203 4.4 104.4 0.5
N03 A:U0I203 4.5 94.2 0.5
N16 A:U0I203 4.5 104.6 0.5
N03 A:U0I203 4.6 94.3 0.5
C13 A:U0I203 4.6 113.0 0.5
C13 A:U0I203 4.6 113.0 0.5
C14 A:U0I203 4.8 113.2 0.5

Fluorine binding site 3 out of 6 in 8e1q

Go back to Fluorine Binding Sites List in 8e1q
Fluorine binding site 3 out of 6 in the The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:115.6
occ:0.48
 F10 A:U0I203 0.0 115.6 0.5
F10 A:U0I203 0.4 117.6 0.5
C08 A:U0I203 1.4 121.8 0.5
C08 A:U0I203 1.6 122.9 0.5
F11 A:U0I203 2.2 119.4 0.5
F09 A:U0I203 2.2 123.2 0.5
F11 A:U0I203 2.3 121.5 0.5
C07 A:U0I203 2.4 119.7 0.5
F09 A:U0I203 2.6 123.6 0.5
C07 A:U0I203 2.6 120.1 0.5
C04 A:U0I203 2.9 105.4 0.5
N16 A:U0I203 2.9 104.4 0.5
C06 A:U0I203 3.1 116.6 0.5
N16 A:U0I203 3.1 104.6 0.5
C04 A:U0I203 3.1 105.4 0.5
C05 A:U0I203 3.1 108.6 0.5
C06 A:U0I203 3.3 116.5 0.5
C12 A:U0I203 3.4 115.0 0.5
C05 A:U0I203 3.4 108.0 0.5
C25 A:U0I203 3.5 102.7 0.5
C12 A:U0I203 3.5 116.0 0.5
O26 A:U0I203 3.6 102.4 0.5
N03 A:U0I203 3.7 94.2 0.5
C17 A:U0I203 3.7 97.5 0.5
C17 A:U0I203 3.8 97.6 0.5
N03 A:U0I203 3.8 94.3 0.5
C24 A:U0I203 3.8 100.8 0.5
C27 A:U0I203 3.9 100.8 0.5
C32 A:U0I203 4.4 88.9 0.5
C15 A:U0I203 4.4 114.4 0.5
O28 A:U0I203 4.4 106.6 0.5
C02 A:U0I203 4.4 84.7 0.5
C32 A:U0I203 4.4 89.4 0.5
C02 A:U0I203 4.4 84.7 0.5
NZ A:LYS134 4.4 108.0 1.0
C23 A:U0I203 4.5 96.7 0.5
C18 A:U0I203 4.6 96.8 0.5
C15 A:U0I203 4.6 113.8 0.5
C30 A:U0I203 4.6 96.9 0.5
C18 A:U0I203 4.6 96.8 0.5
C13 A:U0I203 4.6 113.0 0.5
C13 A:U0I203 4.7 113.0 0.5
N19 A:U0I203 4.7 102.2 0.5
N19 A:U0I203 4.8 102.1 0.5
C22 A:U0I203 4.8 92.6 0.5

Fluorine binding site 4 out of 6 in 8e1q

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Fluorine binding site 4 out of 6 in the The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:117.6
occ:0.52
 F10 A:U0I203 0.0 117.6 0.5
F10 A:U0I203 0.4 115.6 0.5
C08 A:U0I203 1.2 121.8 0.5
C08 A:U0I203 1.4 122.9 0.5
F09 A:U0I203 2.0 123.2 0.5
F11 A:U0I203 2.2 121.5 0.5
C07 A:U0I203 2.2 119.7 0.5
F09 A:U0I203 2.2 123.6 0.5
F11 A:U0I203 2.3 119.4 0.5
C07 A:U0I203 2.4 120.1 0.5
C04 A:U0I203 2.7 105.4 0.5
C05 A:U0I203 2.8 108.6 0.5
C06 A:U0I203 2.8 116.6 0.5
N16 A:U0I203 2.9 104.4 0.5
C04 A:U0I203 2.9 105.4 0.5
N16 A:U0I203 3.1 104.6 0.5
C06 A:U0I203 3.1 116.5 0.5
C05 A:U0I203 3.1 108.0 0.5
C12 A:U0I203 3.4 115.0 0.5
C12 A:U0I203 3.4 116.0 0.5
N03 A:U0I203 3.6 94.2 0.5
N03 A:U0I203 3.7 94.3 0.5
C17 A:U0I203 3.8 97.5 0.5
C17 A:U0I203 3.8 97.6 0.5
C25 A:U0I203 3.9 102.7 0.5
O26 A:U0I203 3.9 102.4 0.5
C15 A:U0I203 4.1 114.4 0.5
C24 A:U0I203 4.2 100.8 0.5
C27 A:U0I203 4.2 100.8 0.5
C02 A:U0I203 4.3 84.7 0.5
C02 A:U0I203 4.4 84.7 0.5
C15 A:U0I203 4.4 113.8 0.5
NZ A:LYS134 4.4 108.0 1.0
C32 A:U0I203 4.4 88.9 0.5
C32 A:U0I203 4.4 89.4 0.5
C13 A:U0I203 4.5 113.0 0.5
O28 A:U0I203 4.6 106.6 0.5
C13 A:U0I203 4.6 113.0 0.5
C18 A:U0I203 4.7 96.8 0.5
C18 A:U0I203 4.8 96.8 0.5
C23 A:U0I203 4.8 96.7 0.5
C30 A:U0I203 4.9 96.9 0.5
C14 A:U0I203 4.9 113.2 0.5
N19 A:U0I203 4.9 102.2 0.5
N19 A:U0I203 4.9 102.1 0.5

Fluorine binding site 5 out of 6 in 8e1q

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Fluorine binding site 5 out of 6 in the The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:119.4
occ:0.48
 F11 A:U0I203 0.0 119.4 0.5
F11 A:U0I203 0.6 121.5 0.5
C08 A:U0I203 1.4 121.8 0.5
C08 A:U0I203 1.7 122.9 0.5
F10 A:U0I203 2.2 115.6 0.5
F09 A:U0I203 2.2 123.2 0.5
F10 A:U0I203 2.3 117.6 0.5
C07 A:U0I203 2.4 119.7 0.5
C07 A:U0I203 2.6 120.1 0.5
C12 A:U0I203 2.6 115.0 0.5
F09 A:U0I203 2.7 123.6 0.5
C12 A:U0I203 2.8 116.0 0.5
O26 A:U0I203 2.9 102.4 0.5
O28 A:U0I203 3.1 106.6 0.5
C25 A:U0I203 3.3 102.7 0.5
C27 A:U0I203 3.4 100.8 0.5
C06 A:U0I203 3.7 116.6 0.5
C06 A:U0I203 4.0 116.5 0.5
C13 A:U0I203 4.0 113.0 0.5
C13 A:U0I203 4.1 113.0 0.5
C29 A:U0I203 4.3 100.0 0.5
C24 A:U0I203 4.3 100.8 0.5
C05 A:U0I203 4.4 108.6 0.5
C30 A:U0I203 4.4 96.9 0.5
N16 A:U0I203 4.7 104.4 0.5
C05 A:U0I203 4.7 108.0 0.5
C04 A:U0I203 4.8 105.4 0.5
C15 A:U0I203 4.8 114.4 0.5
N16 A:U0I203 4.8 104.6 0.5
C14 A:U0I203 4.9 113.2 0.5
C04 A:U0I203 4.9 105.4 0.5

Fluorine binding site 6 out of 6 in 8e1q

Go back to Fluorine Binding Sites List in 8e1q
Fluorine binding site 6 out of 6 in the The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:121.5
occ:0.52
 F11 A:U0I203 0.0 121.5 0.5
F11 A:U0I203 0.6 119.4 0.5
C08 A:U0I203 1.1 121.8 0.5
C08 A:U0I203 1.4 122.9 0.5
F09 A:U0I203 1.8 123.2 0.5
C07 A:U0I203 2.2 119.7 0.5
F10 A:U0I203 2.2 117.6 0.5
F09 A:U0I203 2.2 123.6 0.5
F10 A:U0I203 2.3 115.6 0.5
C07 A:U0I203 2.4 120.1 0.5
C12 A:U0I203 2.6 115.0 0.5
C12 A:U0I203 2.6 116.0 0.5
C06 A:U0I203 3.4 116.6 0.5
O26 A:U0I203 3.5 102.4 0.5
O28 A:U0I203 3.5 106.6 0.5
C06 A:U0I203 3.7 116.5 0.5
C25 A:U0I203 3.9 102.7 0.5
C27 A:U0I203 3.9 100.8 0.5
C13 A:U0I203 3.9 113.0 0.5
C13 A:U0I203 4.0 113.0 0.5
C05 A:U0I203 4.1 108.6 0.5
C05 A:U0I203 4.4 108.0 0.5
C15 A:U0I203 4.6 114.4 0.5
C04 A:U0I203 4.6 105.4 0.5
N16 A:U0I203 4.7 104.4 0.5
C14 A:U0I203 4.8 113.2 0.5
C15 A:U0I203 4.8 113.8 0.5
C29 A:U0I203 4.8 100.0 0.5
C04 A:U0I203 4.8 105.4 0.5
N16 A:U0I203 4.8 104.6 0.5
C24 A:U0I203 4.8 100.8 0.5
C30 A:U0I203 4.9 96.9 0.5
C14 A:U0I203 4.9 113.1 0.5

Reference:

M.G.Cuypers, J.P.Slavish, Z.Rankovic, S.W.White. The Crystal Structure of the I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023044 To Be Published.
Page generated: Fri Aug 2 17:42:43 2024

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