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Calcium in PDB 5w2u: Influenza Virus Neuraminidase N9 in Complex with 7-Deoxygenated 2,3- Difluoro-N-Acetylneuraminic Acid

Enzymatic activity of Influenza Virus Neuraminidase N9 in Complex with 7-Deoxygenated 2,3- Difluoro-N-Acetylneuraminic Acid

All present enzymatic activity of Influenza Virus Neuraminidase N9 in Complex with 7-Deoxygenated 2,3- Difluoro-N-Acetylneuraminic Acid:
3.2.1.18;

Protein crystallography data

The structure of Influenza Virus Neuraminidase N9 in Complex with 7-Deoxygenated 2,3- Difluoro-N-Acetylneuraminic Acid, PDB code: 5w2u was solved by V.A.Streltsov, J.Mckimm-Breschkin, S.Barrett, P.Pilling, S.Hader, A.G.Watt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.38 / 2.00
Space group I 4 3 2
Cell size a, b, c (Å), α, β, γ (°) 181.025, 181.025, 181.025, 90.00, 90.00, 90.00
R / Rfree (%) 14.2 / 18.7

Other elements in 5w2u:

The structure of Influenza Virus Neuraminidase N9 in Complex with 7-Deoxygenated 2,3- Difluoro-N-Acetylneuraminic Acid also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Influenza Virus Neuraminidase N9 in Complex with 7-Deoxygenated 2,3- Difluoro-N-Acetylneuraminic Acid (pdb code 5w2u). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Influenza Virus Neuraminidase N9 in Complex with 7-Deoxygenated 2,3- Difluoro-N-Acetylneuraminic Acid, PDB code: 5w2u:

Calcium binding site 1 out of 1 in 5w2u

Go back to Calcium Binding Sites List in 5w2u
Calcium binding site 1 out of 1 in the Influenza Virus Neuraminidase N9 in Complex with 7-Deoxygenated 2,3- Difluoro-N-Acetylneuraminic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Influenza Virus Neuraminidase N9 in Complex with 7-Deoxygenated 2,3- Difluoro-N-Acetylneuraminic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca513

b:25.7
occ:1.00
 O A:GLY298 2.5 25.2 1.0
O A:ASN347 2.6 25.5 1.0
O A:ASP294 2.7 25.5 1.0
OD2 A:ASP325 2.7 23.4 1.0
O A:HOH614 2.8 25.5 1.0
O A:HOH698 2.8 21.7 1.0
CG A:ASP325 3.6 23.8 1.0
C A:GLY298 3.7 27.0 1.0
C A:ASP294 3.8 22.3 1.0
C A:ASN347 3.8 26.1 1.0
CA A:GLY348 3.9 21.9 1.0
O A:HOH758 4.0 22.1 1.0
CA A:ASN295 4.1 22.6 1.0
CB A:ASP325 4.2 21.8 1.0
ND2 A:ASN344 4.2 19.4 0.4
O A:ASN295 4.2 24.9 1.0
C A:ASN295 4.3 24.7 1.0
N A:GLY298 4.4 27.3 1.0
OD1 A:ASP325 4.4 25.1 1.0
N A:GLY348 4.4 24.5 1.0
N A:ASN295 4.5 22.7 1.0
CA A:GLY298 4.5 26.8 1.0
N A:SER299 4.5 21.5 1.0
CA A:SER299 4.7 22.9 1.0
CA A:ASP294 4.8 22.6 1.0
N A:ASP294 4.8 22.2 1.0
N A:ASN347 4.9 24.6 1.0
C A:GLN297 4.9 28.0 1.0
CA A:ASN347 5.0 24.6 1.0
OG A:SER299 5.0 26.8 1.0

Reference:

J.L.Mckimm-Breschkin, S.Barrett, P.A.Pilling, S.Hader, A.G.Watts, V.A.Streltsov. Structural and Functional Analysis of Anti-Influenza Activity of 4-, 7-, 8- and 9-Deoxygenated 2,3-Difluoro- N-Acetylneuraminic Acid Derivatives. J. Med. Chem. V. 61 1921 2018.
ISSN: ISSN 1520-4804
PubMed: 29397718
DOI: 10.1021/ACS.JMEDCHEM.7B01467
Page generated: Mon Jul 15 12:42:50 2024

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