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Fluorine in PDB 7k77: The Crystal Structure of the 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025

Protein crystallography data

The structure of The Crystal Structure of the 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025, PDB code: 7k77 was solved by M.G.Cuypers, P.J.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) 39.25 / 2.78
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 89.731, 89.731, 130.958, 90, 90, 90
R / Rfree (%) 22 / 28

Other elements in 7k77:

The structure of The Crystal Structure of the 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025 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 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025 (pdb code 7k77). 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 the 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025, PDB code: 7k77:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7k77

Go back to Fluorine Binding Sites List in 7k77
Fluorine binding site 1 out of 3 in the The Crystal Structure of the 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025


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 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:65.1
occ:1.00
F27 A:U3A404 0.0 65.1 1.0
C25 A:U3A404 1.4 65.1 1.0
F28 A:U3A404 2.2 58.5 1.0
F26 A:U3A404 2.3 76.5 1.0
C24 A:U3A404 2.3 64.5 1.0
C23 A:U3A404 2.6 63.2 1.0
CB A:ALA37 3.1 53.0 1.0
O A:ALA37 3.2 46.5 1.0
C A:ALA37 3.2 43.4 1.0
C19 A:U3A404 3.6 60.4 1.0
N A:THR38 3.7 43.8 1.0
CA A:ALA37 3.8 43.9 1.0
O A:HOH511 4.0 45.2 1.0
C22 A:U3A404 4.0 72.1 1.0
CA A:THR38 4.1 44.7 1.0
N16 A:U3A404 4.3 54.4 1.0
CB A:HIS41 4.3 32.8 1.0
C17 A:U3A404 4.3 56.1 1.0
OG1 A:THR38 4.4 45.1 1.0
C20 A:U3A404 4.7 68.8 1.0
C21 A:U3A404 4.8 74.2 1.0
CB A:THR38 4.9 44.8 1.0
O A:LYS34 4.9 48.0 1.0
N A:ALA37 5.0 41.4 1.0
CG A:HIS41 5.0 36.4 1.0

Fluorine binding site 2 out of 3 in 7k77

Go back to Fluorine Binding Sites List in 7k77
Fluorine binding site 2 out of 3 in the The Crystal Structure of the 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025


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 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:58.5
occ:1.00
F28 A:U3A404 0.0 58.5 1.0
C25 A:U3A404 1.4 65.1 1.0
F27 A:U3A404 2.2 65.1 1.0
F26 A:U3A404 2.3 76.5 1.0
C24 A:U3A404 2.3 64.5 1.0
C19 A:U3A404 2.8 60.4 1.0
C17 A:U3A404 2.9 56.1 1.0
N16 A:U3A404 3.0 54.4 1.0
C23 A:U3A404 3.4 63.2 1.0
CB A:HIS41 3.5 32.8 1.0
CG A:HIS41 3.6 36.4 1.0
N18 A:U3A404 3.7 58.8 1.0
C14 A:U3A404 3.9 53.7 1.0
ND1 A:HIS41 3.9 43.8 1.0
O A:ALA37 4.0 46.5 1.0
CA A:THR38 4.1 44.7 1.0
C20 A:U3A404 4.1 68.8 1.0
CD2 A:HIS41 4.3 47.7 1.0
C A:ALA37 4.4 43.4 1.0
OG1 A:THR38 4.4 45.1 1.0
C11 A:U3A404 4.5 61.5 1.0
N A:THR38 4.5 43.8 1.0
C22 A:U3A404 4.5 72.1 1.0
C12 A:U3A404 4.5 53.8 1.0
O15 A:U3A404 4.6 47.1 1.0
CE1 A:HIS41 4.7 46.3 1.0
CB A:THR38 4.7 44.8 1.0
C21 A:U3A404 4.8 74.2 1.0
NE2 A:HIS41 4.9 46.0 1.0
CG2 A:THR38 4.9 47.2 1.0
CA A:HIS41 4.9 34.0 1.0

Fluorine binding site 3 out of 3 in 7k77

Go back to Fluorine Binding Sites List in 7k77
Fluorine binding site 3 out of 3 in the The Crystal Structure of the 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025


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 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:76.5
occ:1.00
F26 A:U3A404 0.0 76.5 1.0
C25 A:U3A404 1.4 65.1 1.0
F27 A:U3A404 2.3 65.1 1.0
F28 A:U3A404 2.3 58.5 1.0
C24 A:U3A404 2.4 64.5 1.0
N16 A:U3A404 2.5 54.4 1.0
C19 A:U3A404 3.1 60.4 1.0
C17 A:U3A404 3.1 56.1 1.0
C23 A:U3A404 3.4 63.2 1.0
C14 A:U3A404 3.5 53.7 1.0
O15 A:U3A404 3.7 47.1 1.0
CB A:HIS41 4.1 32.8 1.0
CG A:HIS41 4.1 36.4 1.0
CD2 A:HIS41 4.2 47.7 1.0
O A:HOH511 4.3 45.2 1.0
OH A:TYR130 4.3 81.6 1.0
C20 A:U3A404 4.3 68.8 1.0
N18 A:U3A404 4.4 58.8 1.0
C22 A:U3A404 4.6 72.1 1.0
O A:ALA37 4.6 46.5 1.0
O A:VAL122 4.7 55.9 1.0
C12 A:U3A404 4.7 53.8 1.0
ND1 A:HIS41 4.9 43.8 1.0
C21 A:U3A404 5.0 74.2 1.0
NE2 A:HIS41 5.0 46.0 1.0

Reference:

M.G.Cuypers, P.J.Slavish, Z.Rankovic, S.W.White. The Crystal Structure of the 2009 H1N1 Pa Endonuclease Mutant I38T in Complex with SJ001008025 To Be Published.
Page generated: Fri Aug 2 08:16:37 2024

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