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

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

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:

Fluorine

(F)

6 atoms

The binding sites of Manganese 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 Manganese atom.
In total 2 binding sites of Manganese 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 Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 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 Manganese with other atoms in the Mn 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:Mn201 b:69.7 occ:1.00 O33 A:U0I203 2.0 87.0 0.5 O33 A:U0I203 2.0 86.8 0.5 O01 A:U0I203 2.1 85.0 0.5 O01 A:U0I203 2.1 81.6 0.5 O A:ILE120 2.1 79.2 1.0 OE2 A:GLU119 2.2 80.1 1.0 OD2 A:ASP108 2.2 76.1 1.0 NE2 A:HIS41 2.3 68.6 1.0 C32 A:U0I203 2.6 89.4 0.5 C02 A:U0I203 2.7 84.7 0.5 C02 A:U0I203 2.7 84.7 0.5 C32 A:U0I203 2.7 88.9 0.5 CG A:ASP108 2.9 89.5 1.0 OD1 A:ASP108 3.0 76.9 1.0 CD A:GLU119 3.1 81.6 1.0 CE1 A:HIS41 3.2 72.6 1.0 C A:ILE120 3.2 66.0 1.0 CD2 A:HIS41 3.3 72.2 1.0 OE1 A:GLU119 3.5 83.3 1.0 N A:ILE120 3.7 64.1 1.0 CA A:ILE120 4.0 60.8 1.0 C17 A:U0I203 4.1 97.5 0.5 N03 A:U0I203 4.1 94.2 0.5 N03 A:U0I203 4.1 94.3 0.5 C17 A:U0I203 4.2 97.6 0.5 MN A:MN202 4.2 110.2 1.0 N A:GLY121 4.2 76.4 1.0 ND1 A:HIS41 4.3 77.6 1.0 CG A:GLU119 4.3 72.0 1.0 CG A:HIS41 4.3 60.3 1.0 CB A:ASP108 4.4 68.3 1.0 CA A:GLY121 4.4 70.3 1.0 C A:GLU119 4.5 58.4 1.0 O31 A:U0I203 4.5 96.5 0.5 CB A:ILE120 4.6 64.6 1.0 O31 A:U0I203 4.7 96.5 0.5 O A:HOH304 4.7 70.8 1.0 C18 A:U0I203 4.9 96.8 0.5 CA A:GLU119 4.9 67.5 1.0 C18 A:U0I203 5.0 96.8 0.5

Manganese binding site 2 out of 2 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 Manganese with other atoms in the Mn 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:Mn202 b:110.2 occ:1.00 OD1 A:ASP108 2.0 76.9 1.0 O31 A:U0I203 2.0 96.5 0.5 O31 A:U0I203 2.2 96.5 0.5 OE1 A:GLU80 2.3 98.5 1.0 O33 A:U0I203 2.7 86.8 0.5 O33 A:U0I203 2.7 87.0 0.5 C18 A:U0I203 3.1 96.8 0.5 C18 A:U0I203 3.2 96.8 0.5 CG A:ASP108 3.3 89.5 1.0 O A:PRO107 3.5 77.2 1.0 CD A:GLU80 3.5 94.0 1.0 C32 A:U0I203 3.7 88.9 0.5 C32 A:U0I203 3.7 89.4 0.5 CE1 A:HIS41 3.8 72.6 1.0 C17 A:U0I203 3.9 97.5 0.5 C17 A:U0I203 3.9 97.6 0.5 C A:PRO107 3.9 80.3 1.0 CA A:ASP108 4.0 63.8 1.0 CB A:GLU80 4.1 59.2 1.0 O A:LEU106 4.1 76.5 1.0 OD2 A:ASP108 4.1 76.1 1.0 CB A:ASP108 4.1 68.3 1.0 MN A:MN201 4.2 69.7 1.0 N19 A:U0I203 4.2 102.1 0.5 N A:ASP108 4.2 65.1 1.0 CG A:GLU80 4.3 70.4 1.0 N19 A:U0I203 4.3 102.2 0.5 C20 A:U0I203 4.3 105.7 0.5 OE2 A:GLU80 4.5 95.3 1.0 NE2 A:HIS41 4.5 68.6 1.0 C23 A:U0I203 4.5 95.7 0.5 OE1 A:GLU119 4.5 83.3 1.0 C20 A:U0I203 4.5 105.8 0.5 CA A:GLU80 4.6 69.5 1.0 C21 A:U0I203 4.8 103.4 0.5 ND1 A:HIS41 4.9 77.6 1.0 CA A:PRO107 4.9 71.6 1.0 C A:LEU106 4.9 84.9 1.0 C21 A:U0I203 4.9 99.7 0.5

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.