Manganese in PDB 8e4s: The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023034

The structure of The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023034, PDB code: 8e4s 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)	46.37 / 2.40
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.085, 90.085, 135.237, 90, 90, 90
R / Rfree (%)	21.8 / 26

The structure of The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023034 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Manganese atom in the The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023034 (pdb code 8e4s). 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 I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023034, PDB code: 8e4s:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023034


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 I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023034 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:81.4 occ:1.00 O30 A:U9U203 2.0 92.3 1.0 O A:ILE120 2.0 98.3 1.0 OD2 A:ASP108 2.1 78.4 1.0 NE2 A:HIS41 2.3 92.3 1.0 OE2 A:GLU119 2.4 87.3 1.0 O01 A:U9U203 2.5 87.7 1.0 C29 A:U9U203 2.9 86.5 1.0 CG A:ASP108 3.0 87.7 1.0 C02 A:U9U203 3.0 83.2 1.0 C A:ILE120 3.1 91.8 1.0 CE1 A:HIS41 3.1 77.6 1.0 OD1 A:ASP108 3.2 84.3 1.0 CD A:GLU119 3.3 81.2 1.0 CD2 A:HIS41 3.3 82.6 1.0 N A:ILE120 3.4 74.6 1.0 CA A:ILE120 3.8 81.7 1.0 OE1 A:GLU119 3.8 90.8 1.0 MN A:MN202 3.8 104.7 1.0 O A:HOH301 3.9 78.4 1.0 CB A:ILE120 4.2 79.9 1.0 N A:GLY121 4.2 89.2 1.0 ND1 A:HIS41 4.3 77.6 1.0 C17 A:U9U203 4.3 93.7 1.0 C A:GLU119 4.3 87.2 1.0 CB A:ASP108 4.3 71.8 1.0 CG A:GLU119 4.4 84.2 1.0 CG A:HIS41 4.4 81.0 1.0 N03 A:U9U203 4.5 102.4 1.0 O28 A:U9U203 4.5 90.6 1.0 CA A:GLY121 4.6 77.7 1.0 CA A:GLU119 4.7 81.0 1.0 C18 A:U9U203 4.9 97.4 1.0

Manganese binding site 2 out of 2 in the The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023034


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 I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023034 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn202 b:104.7 occ:1.00 O28 A:U9U203 2.0 90.6 1.0 OD1 A:ASP108 2.0 84.3 1.0 O A:HOH308 2.2 105.1 1.0 O A:HOH301 2.4 78.4 1.0 O30 A:U9U203 2.6 92.3 1.0 OE1 A:GLU80 2.6 85.7 1.0 C18 A:U9U203 3.0 97.4 1.0 CG A:ASP108 3.1 87.7 1.0 C29 A:U9U203 3.6 86.5 1.0 CD A:GLU80 3.7 76.2 1.0 CE1 A:HIS41 3.7 77.6 1.0 OD2 A:ASP108 3.7 78.4 1.0 C17 A:U9U203 3.8 93.7 1.0 MN A:MN201 3.8 81.4 1.0 O A:PRO107 4.0 90.9 1.0 N19 A:U9U203 4.1 89.8 1.0 NE2 A:HIS41 4.2 92.3 1.0 C20 A:U9U203 4.2 104.8 1.0 CG A:GLU80 4.3 77.6 1.0 CB A:GLU80 4.3 76.2 1.0 CB A:ASP108 4.3 71.8 1.0 O A:LEU106 4.4 75.2 1.0 C A:PRO107 4.4 88.5 1.0 CA A:ASP108 4.5 80.0 1.0 OE1 A:GLU119 4.5 90.8 1.0 OE2 A:GLU80 4.6 93.9 1.0 N A:ASP108 4.6 75.6 1.0 ND1 A:HIS41 4.7 77.6 1.0 OE2 A:GLU119 4.7 87.3 1.0 CA A:GLU80 4.9 82.8 1.0 C02 A:U9U203 4.9 83.2 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 SJ001023034 To Be Published.