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Magnesium 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
Manganese (Mn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium was determined in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 4ln7:

Magnesium binding site 1 out of 1 in 4ln7

Go back to Magnesium Binding Sites List in 4ln7
Magnesium binding site 1 out of 1 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 Magnesium with other atoms in the Mg 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:Mg307

b:48.0
occ:1.00
O A:HOH420 2.2 39.8 1.0
OE2 A:GLU80 2.4 28.8 1.0
O A:HOH446 2.9 27.3 1.0
CD A:GLU80 3.2 28.5 1.0
OE1 A:GLU80 3.2 27.8 1.0
C16 A:1ZQ306 3.7 27.8 1.0
C17 A:1ZQ306 3.8 28.3 1.0
O A:HOH440 3.8 39.5 1.0
HE2 A:TYR24 3.8 94.3 1.0
O A:HOH443 3.9 21.5 1.0
O A:HOH489 4.1 47.6 1.0
MN A:MN302 4.1 37.1 1.0
OH A:TYR24 4.2 93.6 1.0
HA A:GLU80 4.2 32.7 1.0
H A:GLY81 4.3 31.3 1.0
C15 A:1ZQ306 4.3 26.5 1.0
N22 A:1ZQ306 4.3 24.5 1.0
O A:HOH418 4.4 27.9 1.0
CE2 A:TYR24 4.5 78.6 1.0
C18 A:1ZQ306 4.5 28.2 1.0
CG A:GLU80 4.7 29.2 1.0
CZ A:TYR24 4.8 87.8 1.0
HH A:TYR24 4.8 0.3 1.0
HB1 A:ALA20 4.8 38.4 1.0
HG3 A:GLU80 4.9 35.1 1.0
C14 A:1ZQ306 4.9 24.7 1.0
C21 A:1ZQ306 5.0 26.4 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: Mon Aug 19 19:48:55 2024

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