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Fluorine in PDB 4weg: Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid

Enzymatic activity of Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid

All present enzymatic activity of Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid:
3.2.1.18;

Protein crystallography data

The structure of Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid, PDB code: 4weg was solved by V.A.Streltsov, P.Pilling, S.Barrett, J.Mckimm-Breschkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.71 / 2.10
Space group I 4 3 2
Cell size a, b, c (Å), α, β, γ (°) 181.194, 181.194, 181.194, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 20.1

Other elements in 4weg:

The structure of Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid (pdb code 4weg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid, PDB code: 4weg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4weg

Go back to Fluorine Binding Sites List in 4weg
Fluorine binding site 1 out of 4 in the Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:72.0
occ:1.00
 FAI A:SFJ501 0.0 72.0 1.0
CAS A:SFJ501 1.4 70.8 1.0
CAV A:SFJ501 2.4 70.7 1.0
CAR A:SFJ501 2.4 58.4 1.0
OAH A:SFJ501 2.5 56.6 1.0
FAJ A:SFJ501 2.6 72.8 1.0
O A:HOH734 2.9 59.7 1.0
OAM A:SFJ501 2.9 66.4 1.0
CAT A:SFJ501 3.2 63.5 1.0
O A:HOH909 3.4 57.0 1.0
CAU A:SFJ501 3.7 67.0 1.0
CAO A:SFJ501 3.8 66.4 1.0
OAE A:SFJ501 4.1 63.0 1.0
NAL A:SFJ501 4.5 51.5 1.0
OAG A:SFJ501 4.6 53.8 1.0
CAQ A:SFJ501 4.8 63.4 1.0
OAC A:SFJ501 4.8 55.8 1.0
OD1 A:ASN399 4.9 43.5 1.0
OAB A:SFJ501 5.0 51.5 1.0

Fluorine binding site 2 out of 4 in 4weg

Go back to Fluorine Binding Sites List in 4weg
Fluorine binding site 2 out of 4 in the Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:72.8
occ:1.00
 FAJ A:SFJ501 0.0 72.8 1.0
CAV A:SFJ501 1.3 70.7 1.0
OAM A:SFJ501 2.2 66.4 1.0
CAO A:SFJ501 2.3 66.4 1.0
CAS A:SFJ501 2.4 70.8 1.0
FAI A:SFJ501 2.6 72.0 1.0
OAC A:SFJ501 3.1 55.8 1.0
OAE A:SFJ501 3.1 63.0 1.0
CAU A:SFJ501 3.5 67.0 1.0
CAR A:SFJ501 3.7 58.4 1.0
CAT A:SFJ501 4.1 63.5 1.0
OAF A:SFJ501 4.3 70.8 1.0
CAQ A:SFJ501 4.5 63.4 1.0
CAP A:SFJ501 4.6 68.3 1.0
OAG A:SFJ501 4.6 53.8 1.0
OAH A:SFJ501 4.6 56.6 1.0

Fluorine binding site 3 out of 4 in 4weg

Go back to Fluorine Binding Sites List in 4weg
Fluorine binding site 3 out of 4 in the Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F514

b:57.7
occ:0.70
 F1 A:DF4514 0.0 57.7 0.7
C3 A:DF4514 1.4 39.5 0.7
C3 A:FSI515 1.4 25.0 0.3
F1 A:FSI515 1.6 24.5 0.3
C4 A:FSI515 2.1 24.8 0.3
O4 A:FSI515 2.1 23.6 0.3
C4 A:DF4514 2.4 37.4 0.7
C2 A:DF4514 2.4 35.0 0.7
O4 A:DF4514 2.5 34.1 0.7
OE2 A:GLU119 2.5 25.2 1.0
C2 A:FSI515 2.8 25.9 0.3
O1A A:DF4514 2.9 28.9 0.7
C1 A:DF4514 3.0 32.0 0.7
O1B A:FSI515 3.0 24.8 0.3
NH1 A:ARG118 3.1 30.1 1.0
OD1 A:ASP151 3.2 30.9 1.0
C1 A:FSI515 3.2 25.0 0.3
O A:HOH610 3.3 28.7 1.0
C5 A:FSI515 3.3 23.9 0.3
O6 A:DF4514 3.4 34.8 0.7
C5 A:DF4514 3.4 32.8 0.7
CD A:GLU119 3.6 27.3 1.0
O6 A:FSI515 3.6 25.5 0.3
CG A:ASP151 3.7 35.6 1.0
CZ A:ARG118 3.7 29.2 1.0
OH A:TYR405 3.8 28.0 1.0
O A:HOH833 3.8 53.4 1.0
NH2 A:ARG118 3.9 24.9 1.0
C6 A:DF4514 3.9 33.6 0.7
C6 A:FSI515 4.0 24.8 0.3
OD2 A:ASP151 4.2 36.0 1.0
O1B A:DF4514 4.2 30.2 0.7
CG A:GLU119 4.2 24.8 1.0
CZ A:TYR405 4.3 27.3 1.0
O1A A:FSI515 4.4 23.1 0.3
O A:HOH751 4.4 29.5 1.0
N5 A:FSI515 4.5 24.1 0.3
CB A:ASP151 4.5 32.7 1.0
OE1 A:GLU119 4.6 27.9 1.0
N5 A:DF4514 4.6 32.4 0.7
CE2 A:TYR405 4.7 23.5 1.0
O A:HOH629 4.7 31.4 1.0
NE A:ARG118 4.7 26.1 1.0
O A:HOH868 4.8 25.9 1.0
O A:HOH674 5.0 32.9 1.0

Fluorine binding site 4 out of 4 in 4weg

Go back to Fluorine Binding Sites List in 4weg
Fluorine binding site 4 out of 4 in the Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Influenza Virus Neuraminidase N9 in Complex 2,3-Difluorosialic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F515

b:24.5
occ:0.30
 F1 A:FSI515 0.0 24.5 0.3
C2 A:DF4514 1.3 35.0 0.7
C3 A:FSI515 1.4 25.0 0.3
C3 A:DF4514 1.6 39.5 0.7
F1 A:DF4514 1.6 57.7 0.7
C1 A:DF4514 2.0 32.0 0.7
O6 A:DF4514 2.2 34.8 0.7
C2 A:FSI515 2.3 25.9 0.3
C4 A:FSI515 2.3 24.8 0.3
C1 A:FSI515 2.5 25.0 0.3
O1A A:DF4514 2.6 28.9 0.7
O6 A:FSI515 2.6 25.5 0.3
C4 A:DF4514 2.6 37.4 0.7
O1B A:FSI515 2.7 24.8 0.3
O4 A:FSI515 2.7 23.6 0.3
O A:HOH751 2.8 29.5 1.0
C5 A:FSI515 2.9 23.9 0.3
C5 A:DF4514 3.0 32.8 0.7
O1B A:DF4514 3.0 30.2 0.7
C6 A:DF4514 3.0 33.6 0.7
O A:HOH833 3.1 53.4 1.0
C6 A:FSI515 3.2 24.8 0.3
O4 A:DF4514 3.2 34.1 0.7
O1A A:FSI515 3.3 23.1 0.3
OD1 A:ASP151 3.4 30.9 1.0
OD2 A:ASP151 3.5 36.0 1.0
CG A:ASP151 3.6 35.6 1.0
OH A:TYR405 3.7 28.0 1.0
NH1 A:ARG118 3.9 30.1 1.0
O7 A:FSI515 3.9 25.6 0.3
O7 A:DF4514 4.1 36.0 0.7
C7 A:FSI515 4.1 24.2 0.3
OE2 A:GLU119 4.2 25.2 1.0
C7 A:DF4514 4.2 32.9 0.7
N5 A:FSI515 4.3 24.1 0.3
N5 A:DF4514 4.4 32.4 0.7
O A:HOH968 4.4 47.9 1.0
O A:HOH629 4.4 31.4 1.0
O A:HOH807 4.5 52.4 1.0
CZ A:TYR405 4.5 27.3 1.0
O A:HOH610 4.6 28.7 1.0
CB A:ASP151 4.6 32.7 1.0
CZ A:ARG118 4.7 29.2 1.0
NH2 A:ARG118 4.8 24.9 1.0
C8 A:FSI515 4.9 24.2 0.3

Reference:

V.A.Streltsov, P.Pilling, S.Barrett, J.L.Mckimm-Breschkin. Catalytic Mechanism and Novel Receptor Binding Sites of Human Parainfluenza Virus Type 3 Hemagglutinin-Neuraminidase (HPIV3 Hn) Antiviral Res. V. 123 216 2015.
ISSN: ISSN 0166-3542
PubMed: 26364554
DOI: 10.1016/J.ANTIVIRAL.2015.08.014
Page generated: Thu Aug 1 06:19:35 2024

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