Manganese in PDB 7ml8: The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with SJ001023038

The structure of The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with SJ001023038, PDB code: 7ml8 was solved by M.G.Cuypers, P.J.Slavish, M.K.Yun, R.Dubois, Z.Rankovic, S.W.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.46 / 2.70
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	89.644, 89.644, 133.729, 90, 90, 90
R / Rfree (%)	23.1 / 27.6

The binding sites of Manganese atom in the The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with SJ001023038 (pdb code 7ml8). 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 SJ001023038, PDB code: 7ml8:
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 SJ001023038


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 SJ001023038 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:72.1 occ:1.00 O04 A:ZHJ202 1.7 81.2 1.0 OE2 A:GLU119 1.9 105.5 1.0 O A:ILE120 2.0 84.9 1.0 OD2 A:ASP108 2.0 89.6 1.0 NE2 A:HIS41 2.4 94.0 1.0 C03 A:ZHJ202 2.6 77.7 1.0 O01 A:ZHJ202 2.8 105.0 1.0 CG A:ASP108 2.9 68.0 1.0 C02 A:ZHJ202 3.0 87.0 1.0 CD A:GLU119 3.0 91.7 1.0 C A:ILE120 3.1 71.7 1.0 CE1 A:HIS41 3.2 73.3 1.0 OD1 A:ASP108 3.2 77.8 1.0 N A:ILE120 3.3 72.6 1.0 CD2 A:HIS41 3.4 81.2 1.0 OE1 A:GLU119 3.6 90.9 1.0 CA A:ILE120 3.7 71.7 1.0 C05 A:ZHJ202 3.8 97.1 1.0 O19 A:ZHJ202 4.0 71.4 1.0 MN A:MN205 4.1 91.8 1.0 CB A:ILE120 4.1 69.1 1.0 O A:HOH301 4.1 132.9 1.0 N A:GLY121 4.2 73.4 1.0 CG A:GLU119 4.3 80.8 1.0 C A:GLU119 4.3 81.0 1.0 ND1 A:HIS41 4.3 75.2 1.0 CB A:ASP108 4.3 67.6 1.0 C06 A:ZHJ202 4.4 89.3 1.0 N28 A:ZHJ202 4.4 96.9 1.0 CG A:HIS41 4.5 63.3 1.0 CA A:GLY121 4.6 75.2 1.0 CG2 A:ILE120 4.6 67.8 1.0 CA A:GLU119 4.7 79.6 1.0 N20 A:ZHJ202 5.0 105.2 1.0 SG A:CYS45 5.0 62.8 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 SJ001023038


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 SJ001023038 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:91.8 occ:1.00 O19 A:ZHJ202 1.7 71.4 1.0 OD1 A:ASP108 1.8 77.8 1.0 O A:HOH301 2.3 132.9 1.0 C06 A:ZHJ202 2.9 89.3 1.0 CG A:ASP108 3.0 68.0 1.0 O A:PRO107 3.2 70.5 1.0 OE1 A:GLU80 3.3 79.3 1.0 O04 A:ZHJ202 3.4 81.2 1.0 C A:PRO107 3.6 89.1 1.0 O A:LEU106 3.7 86.0 1.0 C08 A:ZHJ202 3.7 114.7 1.0 N07 A:ZHJ202 3.8 93.7 1.0 OD2 A:ASP108 3.8 89.6 1.0 C05 A:ZHJ202 3.9 97.1 1.0 N A:ASP108 4.0 75.9 1.0 CA A:ASP108 4.0 74.3 1.0 CB A:ASP108 4.1 67.6 1.0 MN A:MN204 4.1 72.1 1.0 CE1 A:HIS41 4.1 73.3 1.0 C03 A:ZHJ202 4.1 77.7 1.0 CD A:GLU80 4.2 88.8 1.0 CB A:GLU80 4.3 62.3 1.0 OE1 A:GLU119 4.4 90.9 1.0 CA A:PRO107 4.4 74.5 1.0 C A:LEU106 4.5 76.5 1.0 NE2 A:HIS41 4.7 94.0 1.0 CG A:GLU80 4.8 69.5 1.0 OE2 A:GLU119 4.8 105.5 1.0 N A:PRO107 4.8 75.6 1.0 CA A:GLU80 4.9 74.0 1.0

M.G.Cuypers, P.J.Slavish, M.K.Yun, R.Dubois, Z.Rankovic, S.W.White. The Crystal Structure of I38T Mutant Pa Endonuclease (2009/H1N1/California) in Complex with St Jude Compound AC067-19 To Be Published.