Manganese in PDB 4kil: 7-(4-Fluorophenyl)-3-Hydroxyquinolin-2(1H)-One Bound to Influenza 2009 H1N1 Endonuclease

The structure of 7-(4-Fluorophenyl)-3-Hydroxyquinolin-2(1H)-One Bound to Influenza 2009 H1N1 Endonuclease, PDB code: 4kil was solved by J.D.Bauman, D.Patel, K.Das, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.17 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	88.699, 100.868, 66.441, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 19.6

The structure of 7-(4-Fluorophenyl)-3-Hydroxyquinolin-2(1H)-One Bound to Influenza 2009 H1N1 Endonuclease also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Manganese atom in the 7-(4-Fluorophenyl)-3-Hydroxyquinolin-2(1H)-One Bound to Influenza 2009 H1N1 Endonuclease (pdb code 4kil). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 7-(4-Fluorophenyl)-3-Hydroxyquinolin-2(1H)-One Bound to Influenza 2009 H1N1 Endonuclease, PDB code: 4kil:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the 7-(4-Fluorophenyl)-3-Hydroxyquinolin-2(1H)-One Bound to Influenza 2009 H1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 7-(4-Fluorophenyl)-3-Hydroxyquinolin-2(1H)-One Bound to Influenza 2009 H1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:29.7 occ:1.00 O1 A:1R5305 2.2 27.9 1.0 OD2 A:ASP108 2.2 26.6 1.0 OE2 A:GLU119 2.2 32.6 1.0 O A:1R5305 2.2 28.1 1.0 O A:ILE120 2.2 27.9 1.0 NE2 A:HIS41 2.2 27.3 1.0 C1 A:1R5305 2.9 31.7 1.0 C A:1R5305 3.0 30.7 1.0 CE1 A:HIS41 3.1 29.0 1.0 CG A:ASP108 3.1 25.1 1.0 HE1 A:HIS41 3.2 34.8 1.0 CD A:GLU119 3.2 33.6 1.0 HZ3 A:LYS134 3.2 47.5 1.0 CD2 A:HIS41 3.2 28.0 1.0 H A:ILE120 3.3 31.9 1.0 C A:ILE120 3.3 29.3 1.0 OD1 A:ASP108 3.4 24.5 1.0 HD2 A:HIS41 3.5 33.6 1.0 HB A:ILE120 3.6 34.3 1.0 N A:ILE120 3.7 26.6 1.0 MN A:MN302 3.8 50.1 1.0 OE1 A:GLU119 3.8 33.9 1.0 HE3 A:LYS134 3.9 50.0 1.0 O A:HOH516 3.9 30.8 1.0 HA2 A:GLY121 3.9 33.6 1.0 CA A:ILE120 4.0 27.6 1.0 NZ A:LYS134 4.0 39.5 1.0 HG3 A:GLU119 4.1 39.0 1.0 HZ1 A:LYS134 4.1 47.5 1.0 ND1 A:HIS41 4.2 27.0 1.0 N A:1R5305 4.2 34.2 1.0 CB A:ILE120 4.3 28.6 1.0 C2 A:1R5305 4.3 34.5 1.0 O A:HOH429 4.3 31.1 1.0 CG A:GLU119 4.3 32.5 1.0 CG A:HIS41 4.3 27.7 1.0 N A:GLY121 4.4 28.0 1.0 CE A:LYS134 4.4 41.7 1.0 CB A:ASP108 4.4 24.6 1.0 HG22 A:ILE120 4.4 36.2 1.0 HA A:GLU119 4.5 32.9 1.0 HB2 A:ASP108 4.6 29.5 1.0 HE2 A:LYS134 4.6 50.0 1.0 C A:GLU119 4.6 28.1 1.0 CA A:GLY121 4.7 28.0 1.0 HZ2 A:LYS134 4.7 47.5 1.0 OE1 A:GLU80 4.8 29.8 1.0 HB3 A:ASP108 4.8 29.5 1.0 HZ3 A:LYS137 4.9 0.7 1.0 HA A:ILE120 4.9 33.1 1.0 HD1 A:HIS41 4.9 32.4 1.0 CG2 A:ILE120 4.9 30.1 1.0 HG2 A:GLU119 4.9 39.0 1.0 CA A:GLU119 5.0 27.4 1.0

Manganese binding site 2 out of 2 in the 7-(4-Fluorophenyl)-3-Hydroxyquinolin-2(1H)-One Bound to Influenza 2009 H1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 7-(4-Fluorophenyl)-3-Hydroxyquinolin-2(1H)-One Bound to Influenza 2009 H1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:50.1 occ:1.00 O A:HOH516 2.1 30.8 1.0 OD1 A:ASP108 2.1 24.5 1.0 O A:1R5305 2.1 28.1 1.0 OE1 A:GLU80 2.2 29.8 1.0 O A:HOH444 2.2 28.9 1.0 O A:HOH464 2.2 27.3 1.0 C A:1R5305 3.2 30.7 1.0 HE1 A:HIS41 3.2 34.8 1.0 CG A:ASP108 3.2 25.1 1.0 CD A:GLU80 3.3 31.2 1.0 N A:1R5305 3.4 34.2 1.0 HB2 A:GLU80 3.6 35.0 1.0 OD2 A:ASP108 3.7 26.6 1.0 MN A:MN301 3.8 29.7 1.0 HA A:ASP108 3.8 30.4 1.0 CE1 A:HIS41 3.9 29.0 1.0 O A:HOH487 4.1 45.6 1.0 OE2 A:GLU80 4.1 32.9 1.0 O A:HOH451 4.1 39.5 1.0 CG A:GLU80 4.2 29.1 1.0 O A:PRO107 4.2 28.7 1.0 HG2 A:GLU80 4.2 34.9 1.0 O A:LEU106 4.2 32.6 1.0 CB A:GLU80 4.3 29.2 1.0 OE1 A:GLU119 4.3 33.9 1.0 O A:HOH468 4.3 44.3 1.0 CB A:ASP108 4.3 24.6 1.0 C A:PRO107 4.4 29.2 1.0 HA A:GLU80 4.4 34.4 1.0 OE2 A:GLU119 4.4 32.6 1.0 CA A:ASP108 4.4 25.3 1.0 N A:ASP108 4.4 27.5 1.0 NE2 A:HIS41 4.4 27.3 1.0 C1 A:1R5305 4.5 31.7 1.0 C4 A:1R5305 4.7 35.1 1.0 HB3 A:ASP108 4.8 29.5 1.0 HA A:PRO107 4.8 37.8 1.0 CD A:GLU119 4.8 33.6 1.0 H A:ASP108 4.8 33.0 1.0 CA A:GLU80 4.9 28.7 1.0 O1 A:1R5305 4.9 27.9 1.0 ND1 A:HIS41 5.0 27.0 1.0

H.Y.Sagong, A.Parhi, J.D.Bauman, D.Patel, R.S.Vijayan, K.Das, E.Arnold, E.J.Lavoie. 3-Hydroxyquinolin-2(1H)-Ones As Inhibitors of Influenza A Endonuclease. Acs Med Chem Lett V. 4 547 2013.
ISSN: ISSN 1948-5875
PubMed: 24936242
DOI: 10.1021/ML4001112