Fluorine in PDB 8dtw: The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036

The structure of The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036, PDB code: 8dtw 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)	44.78 / 2.33
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	89.554, 89.554, 133.963, 90, 90, 90
R / Rfree (%)	22.1 / 27.6

The structure of The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036 also contains other interesting chemical elements:

Manganese	(Mn)	2 atoms
Magnesium	(Mg)	1 atom

The binding sites of Fluorine atom in the The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036 (pdb code 8dtw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036, PDB code: 8dtw:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036


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 I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:127.6 occ:1.00 F27 A:TLR203 0.0 127.6 1.0 C26 A:TLR203 1.4 130.9 1.0 F28 A:TLR203 2.2 135.9 1.0 F29 A:TLR203 2.2 129.1 1.0 C25 A:TLR203 2.4 128.2 1.0 C17 A:TLR203 3.0 103.3 1.0 C20 A:TLR203 3.0 124.6 1.0 C19 A:TLR203 3.1 117.1 1.0 O A:HOH301 3.2 91.3 1.0 N16 A:TLR203 3.4 90.7 1.0 C24 A:TLR203 3.4 129.3 1.0 O02 A:TLR203 3.4 125.0 1.0 N18 A:TLR203 3.5 106.4 1.0 C14 A:TLR203 4.2 85.3 1.0 C11 A:TLR203 4.2 94.2 1.0 CD A:LYS137 4.3 123.0 1.0 C03 A:TLR203 4.3 120.6 1.0 C21 A:TLR203 4.3 123.3 1.0 C01 A:TLR203 4.4 121.9 1.0 C12 A:TLR203 4.5 83.4 1.0 C23 A:TLR203 4.6 131.1 1.0 C04 A:TLR203 4.8 115.3 1.0 O15 A:TLR203 4.9 73.5 1.0 C22 A:TLR203 5.0 129.2 1.0

Fluorine binding site 2 out of 3 in the The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036


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 I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:135.9 occ:1.00 F28 A:TLR203 0.0 135.9 1.0 C26 A:TLR203 1.4 130.9 1.0 F27 A:TLR203 2.2 127.6 1.0 F29 A:TLR203 2.2 129.1 1.0 C25 A:TLR203 2.4 128.2 1.0 C24 A:TLR203 2.6 129.3 1.0 CD A:LYS137 3.4 123.0 1.0 O02 A:TLR203 3.5 125.0 1.0 C20 A:TLR203 3.7 124.6 1.0 C01 A:TLR203 3.9 121.9 1.0 C23 A:TLR203 4.0 131.1 1.0 C19 A:TLR203 4.4 117.1 1.0 C03 A:TLR203 4.4 120.6 1.0 O A:HOH301 4.5 91.3 1.0 N32 A:TLR203 4.6 121.6 1.0 CG A:LYS137 4.7 122.9 1.0 C21 A:TLR203 4.8 123.3 1.0 C17 A:TLR203 4.8 103.3 1.0 C22 A:TLR203 4.9 129.2 1.0

Fluorine binding site 3 out of 3 in the The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036


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 I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:129.1 occ:1.00 F29 A:TLR203 0.0 129.1 1.0 C26 A:TLR203 1.4 130.9 1.0 F28 A:TLR203 2.2 135.9 1.0 F27 A:TLR203 2.2 127.6 1.0 C25 A:TLR203 2.4 128.2 1.0 O A:HOH301 2.6 91.3 1.0 C20 A:TLR203 3.0 124.6 1.0 C19 A:TLR203 3.0 117.1 1.0 C24 A:TLR203 3.4 129.3 1.0 C17 A:TLR203 3.9 103.3 1.0 C21 A:TLR203 4.3 123.3 1.0 N16 A:TLR203 4.3 90.7 1.0 C23 A:TLR203 4.6 131.1 1.0 OH A:TYR130 4.7 100.0 1.0 N18 A:TLR203 4.8 106.4 1.0 CD A:LYS137 4.8 123.0 1.0 C22 A:TLR203 5.0 129.2 1.0

M.G.Cuypers, J.P.Slavish, Z.Rankovic, S.W.White. The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023036 To Be Published.