Atomistry » Manganese » PDB 4k3v-4lt5 » 4ln7
Atomistry »
  Manganese »
    PDB 4k3v-4lt5 »
      4ln7 »

Manganese in PDB 4ln7: 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease

Protein crystallography data

The structure of 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 4ln7 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) 33.53 / 1.73
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 89.658, 101.049, 66.616, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 20.3

Other elements in 4ln7:

The structure of 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Magnesium (Mg) 1 atom

Manganese Binding Sites:

The binding sites of Manganese atom in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease (pdb code 4ln7). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 4ln7:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in 4ln7

Go back to Manganese Binding Sites List in 4ln7
Manganese binding site 1 out of 2 in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn301

b:23.0
occ:1.00
O04 A:1ZQ306 2.1 23.1 1.0
OE2 A:GLU119 2.1 27.1 1.0
O A:ILE120 2.1 20.8 1.0
OD2 A:ASP108 2.1 22.6 1.0
O01 A:1ZQ306 2.2 22.3 1.0
NE2 A:HIS41 2.3 21.9 1.0
C03 A:1ZQ306 2.9 22.1 1.0
C02 A:1ZQ306 3.0 22.8 1.0
CG A:ASP108 3.1 22.7 1.0
CE1 A:HIS41 3.1 23.8 1.0
CD A:GLU119 3.2 26.5 1.0
HE1 A:HIS41 3.2 28.6 1.0
H A:ILE120 3.3 27.7 1.0
CD2 A:HIS41 3.3 22.3 1.0
C A:ILE120 3.3 24.1 1.0
OD1 A:ASP108 3.3 21.5 1.0
HZ1 A:LYS134 3.4 42.6 1.0
HD2 A:HIS41 3.5 26.8 1.0
HB A:ILE120 3.6 26.9 1.0
N A:ILE120 3.7 23.1 1.0
OE1 A:GLU119 3.8 28.7 1.0
HE3 A:LYS134 3.8 43.3 1.0
MN A:MN302 3.8 37.1 1.0
HA2 A:GLY121 3.9 29.4 1.0
O A:HOH502 4.0 24.2 1.0
CA A:ILE120 4.0 21.5 1.0
HG3 A:GLU119 4.0 32.2 1.0
NZ A:LYS134 4.0 35.5 1.0
HZ2 A:LYS134 4.1 42.6 1.0
O A:HOH461 4.2 34.5 1.0
CG A:GLU119 4.2 26.9 1.0
N22 A:1ZQ306 4.2 24.5 1.0
ND1 A:HIS41 4.2 22.0 1.0
C05 A:1ZQ306 4.2 24.4 1.0
CB A:ILE120 4.2 22.4 1.0
O A:HOH404 4.2 23.8 1.0
N A:GLY121 4.3 23.1 1.0
CG A:HIS41 4.4 22.9 1.0
CE A:LYS134 4.4 36.1 1.0
CB A:ASP108 4.4 20.7 1.0
HA A:GLU119 4.5 24.1 1.0
HG22 A:ILE120 4.5 30.6 1.0
HB2 A:ASP108 4.6 24.8 1.0
CA A:GLY121 4.6 24.5 1.0
C A:GLU119 4.6 22.3 1.0
HE2 A:LYS134 4.7 43.3 1.0
OE1 A:GLU80 4.8 27.8 1.0
HB3 A:ASP108 4.8 24.8 1.0
HZ3 A:LYS134 4.8 42.6 1.0
HG2 A:GLU119 4.8 32.2 1.0
HA A:ILE120 4.9 25.8 1.0
CA A:GLU119 5.0 20.1 1.0
HD1 A:HIS41 5.0 26.4 1.0
CG2 A:ILE120 5.0 25.5 1.0

Manganese binding site 2 out of 2 in 4ln7

Go back to Manganese Binding Sites List in 4ln7
Manganese binding site 2 out of 2 in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn302

b:37.1
occ:1.00
O A:HOH502 2.0 24.2 1.0
OD1 A:ASP108 2.1 21.5 1.0
OE1 A:GLU80 2.1 27.8 1.0
O01 A:1ZQ306 2.1 22.3 1.0
O A:HOH443 2.2 21.5 1.0
O A:HOH446 2.3 27.3 1.0
HE1 A:HIS41 3.1 28.6 1.0
C02 A:1ZQ306 3.2 22.8 1.0
CG A:ASP108 3.2 22.7 1.0
CD A:GLU80 3.2 28.5 1.0
N22 A:1ZQ306 3.4 24.5 1.0
HB2 A:GLU80 3.5 33.4 1.0
OD2 A:ASP108 3.7 22.6 1.0
HA A:ASP108 3.8 24.2 1.0
MN A:MN301 3.8 23.0 1.0
CE1 A:HIS41 3.9 23.8 1.0
OE2 A:GLU80 4.0 28.8 1.0
CG A:GLU80 4.1 29.2 1.0
O A:HOH420 4.1 39.8 1.0
MG A:MG307 4.1 48.0 1.0
HG2 A:GLU80 4.1 35.1 1.0
CB A:GLU80 4.2 27.8 1.0
O A:PRO107 4.2 24.8 1.0
O A:LEU106 4.3 27.9 1.0
O A:HOH461 4.3 34.5 1.0
O A:HOH481 4.3 44.0 1.0
CB A:ASP108 4.3 20.7 1.0
OE1 A:GLU119 4.4 28.7 1.0
NE2 A:HIS41 4.4 21.9 1.0
C03 A:1ZQ306 4.4 22.1 1.0
HA A:GLU80 4.4 32.7 1.0
CA A:ASP108 4.4 20.2 1.0
OE2 A:GLU119 4.4 27.1 1.0
C A:PRO107 4.4 24.7 1.0
N A:ASP108 4.5 21.6 1.0
C14 A:1ZQ306 4.7 24.7 1.0
HB3 A:ASP108 4.7 24.8 1.0
O04 A:1ZQ306 4.7 23.1 1.0
CD A:GLU119 4.8 26.5 1.0
CA A:GLU80 4.9 27.2 1.0
H A:ASP108 4.9 25.9 1.0
HA A:PRO107 4.9 32.9 1.0
ND1 A:HIS41 4.9 22.0 1.0
HG3 A:GLU80 5.0 35.1 1.0

Reference:

J.D.Bauman, D.Patel, S.F.Baker, R.S.Vijayan, A.Xiang, A.K.Parhi, L.Martinez-Sobrido, E.J.Lavoie, K.Das, E.Arnold. Crystallographic Fragment Screening and Structure-Based Optimization Yields A New Class of Influenza Endonuclease Inhibitors. Acs Chem.Biol. V. 8 2501 2013.
ISSN: ISSN 1554-8929
PubMed: 23978130
DOI: 10.1021/CB400400J
Page generated: Tue Dec 15 04:23:46 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy