Manganese in PDB 6dzq: The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Virus in Complex with 3-Hydroxy-6-Methyl-4-Oxo-4H-Pyran-2-Carboxylic Acid

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Virus in Complex with 3-Hydroxy-6-Methyl-4-Oxo-4H-Pyran-2-Carboxylic Acid, PDB code: 6dzq was solved by B.L.Dick, C.N.Morrison, S.M.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.05 / 2.25
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.200, 75.200, 119.620, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 25.3

The binding sites of Manganese atom in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Virus in Complex with 3-Hydroxy-6-Methyl-4-Oxo-4H-Pyran-2-Carboxylic Acid (pdb code 6dzq). 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 N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Virus in Complex with 3-Hydroxy-6-Methyl-4-Oxo-4H-Pyran-2-Carboxylic Acid, PDB code: 6dzq:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Virus in Complex with 3-Hydroxy-6-Methyl-4-Oxo-4H-Pyran-2-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Virus in Complex with 3-Hydroxy-6-Methyl-4-Oxo-4H-Pyran-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:32.5 occ:1.00 OD2 A:ASP108 2.0 34.5 1.0 OE2 A:GLU119 2.1 32.1 1.0 OAK A:HJP203 2.2 37.2 1.0 O A:ILE120 2.2 29.2 1.0 OAL A:HJP203 2.2 30.6 1.0 NE2 A:HIS41 2.3 31.2 1.0 CAH A:HJP203 2.9 36.5 1.0 CAI A:HJP203 2.9 35.2 1.0 CG A:ASP108 2.9 33.4 1.0 CE1 A:HIS41 3.0 30.0 1.0 OD1 A:ASP108 3.2 32.8 1.0 CD A:GLU119 3.2 34.5 1.0 C A:ILE120 3.3 31.9 1.0 CD2 A:HIS41 3.4 31.5 1.0 MN A:MN202 3.7 38.9 1.0 OE1 A:GLU119 3.8 35.2 1.0 N A:ILE120 3.8 32.3 1.0 CA A:ILE120 4.0 31.5 1.0 O A:HOH303 4.1 29.8 1.0 NZ A:LYS134 4.1 48.3 1.0 ND1 A:HIS41 4.2 32.0 1.0 CB A:ILE120 4.2 36.9 1.0 CAG A:HJP203 4.2 35.0 1.0 CAD A:HJP203 4.3 37.9 1.0 CG A:GLU119 4.4 36.2 1.0 CB A:ASP108 4.4 31.7 1.0 O A:HOH309 4.4 28.8 1.0 CG A:HIS41 4.4 30.7 1.0 N A:GLY121 4.4 31.5 1.0 CE A:LYS134 4.7 43.3 1.0 OE2 A:GLU80 4.7 42.3 1.0 CA A:GLY121 4.7 30.1 1.0 C A:GLU119 4.8 33.7 1.0 CG2 A:ILE120 4.8 34.3 1.0 OAF A:HJP203 4.9 37.0 1.0

Manganese binding site 2 out of 2 in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Virus in Complex with 3-Hydroxy-6-Methyl-4-Oxo-4H-Pyran-2-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Virus in Complex with 3-Hydroxy-6-Methyl-4-Oxo-4H-Pyran-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn202 b:38.9 occ:1.00 OAF A:HJP203 2.0 37.0 1.0 OD1 A:ASP108 2.0 32.8 1.0 OE2 A:GLU80 2.1 42.3 1.0 OAL A:HJP203 2.1 30.6 1.0 O A:HOH303 2.2 29.8 1.0 O A:HOH308 2.4 36.9 1.0 CAE A:HJP203 3.0 40.7 1.0 CG A:ASP108 3.1 33.4 1.0 CD A:GLU80 3.1 43.9 1.0 CAI A:HJP203 3.2 35.2 1.0 CAD A:HJP203 3.4 37.9 1.0 OD2 A:ASP108 3.7 34.5 1.0 MN A:MN201 3.7 32.5 1.0 CE1 A:HIS41 3.9 30.0 1.0 OE1 A:GLU80 4.0 51.0 1.0 CG A:GLU80 4.0 39.7 1.0 OAJ A:HJP203 4.1 45.6 1.0 O A:LEU106 4.2 34.1 1.0 O A:PRO107 4.2 24.9 1.0 CB A:GLU80 4.2 41.2 1.0 CB A:ASP108 4.3 31.7 1.0 O1 A:EDO204 4.3 44.2 1.0 OE1 A:GLU119 4.3 35.2 1.0 CA A:ASP108 4.3 32.1 1.0 C A:PRO107 4.4 31.6 1.0 CAH A:HJP203 4.4 36.5 1.0 OE2 A:GLU119 4.5 32.1 1.0 N A:ASP108 4.5 31.6 1.0 NE2 A:HIS41 4.5 31.2 1.0 O2 A:EDO204 4.6 47.9 1.0 O2 A:EDO205 4.7 58.7 1.0 OAC A:HJP203 4.8 34.8 1.0 CD A:GLU119 4.8 34.5 1.0 OAK A:HJP203 4.9 37.2 1.0 CA A:GLU80 4.9 39.3 1.0 ND1 A:HIS41 4.9 32.0 1.0

C.V.Credille, B.L.Dick, C.N.Morrison, R.W.Stokes, R.N.Adamek, N.C.Wu, I.A.Wilson, S.M.Cohen. Structure-Activity Relationships in Metal-Binding Pharmacophores For Influenza Endonuclease. J. Med. Chem. V. 61 10206 2018.
ISSN: ISSN 1520-4804
PubMed: 30351002
DOI: 10.1021/ACS.JMEDCHEM.8B01363