Fluorine in PDB 7ltu: Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1

Protein crystallography data

The structure of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1, PDB code: 7ltu was solved by C.-T.Zee, M.R.Sawaya, J.A.Rodriguez, D.S.Eisenberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.47 / 1.12
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 9.45, 11.34, 20.27, 74.88, 79.13, 67.77
R / Rfree (%) 15.5 / 19.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 (pdb code 7ltu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1, PDB code: 7ltu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 7ltu

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Fluorine binding site 1 out of 9 in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:32.0
occ:1.00
F1 A:TFA301 0.0 32.0 1.0
C2 A:TFA301 1.3 22.3 1.0
F3 A:TFA301 2.1 31.9 1.0
F2 A:TFA301 2.1 27.2 1.0
C1 A:TFA301 2.3 16.5 1.0
OXT A:TFA301 2.9 21.2 1.0
O A:TFA301 3.1 14.0 1.0
HB2 A:ALA217 3.2 9.5 1.0
H3 A:ALA217 3.8 9.6 1.0
H1 A:ALA217 4.0 9.7 1.0
HA A:ALA217 4.1 9.0 1.0
CB A:ALA217 4.1 9.4 1.0
N A:ALA217 4.2 9.8 1.0
CA A:ALA217 4.4 8.9 1.0
HB1 A:ALA217 4.6 9.3 1.0
HB3 A:ALA217 4.7 9.4 1.0

Fluorine binding site 2 out of 9 in 7ltu

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Fluorine binding site 2 out of 9 in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:27.2
occ:1.00
F2 A:TFA301 0.0 27.2 1.0
C2 A:TFA301 1.3 22.3 1.0
F3 A:TFA301 2.1 31.9 1.0
F1 A:TFA301 2.1 32.0 1.0
H3 A:ALA217 2.3 9.6 1.0
C1 A:TFA301 2.4 16.5 1.0
O A:TFA301 2.6 14.0 1.0
H1 A:ALA217 3.1 9.7 1.0
N A:ALA217 3.1 9.8 1.0
O A:TFA302 3.4 18.3 1.0
OXT A:TFA301 3.4 21.2 1.0
HA A:ALA217 3.4 9.0 1.0
HB2 A:ALA217 3.6 9.5 1.0
CA A:ALA217 3.7 8.9 1.0
H2 A:ALA217 3.8 10.0 1.0
CB A:ALA217 4.2 9.4 1.0
C1 A:TFA302 4.5 15.8 1.0
HB3 A:ALA217 4.7 9.4 1.0
HB1 A:ALA217 4.9 9.3 1.0

Fluorine binding site 3 out of 9 in 7ltu

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Fluorine binding site 3 out of 9 in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:31.9
occ:1.00
F3 A:TFA301 0.0 31.9 1.0
C2 A:TFA301 1.3 22.3 1.0
F1 A:TFA301 2.1 32.0 1.0
F2 A:TFA301 2.1 27.2 1.0
C1 A:TFA301 2.4 16.5 1.0
OXT A:TFA301 2.6 21.2 1.0
O A:TFA301 3.4 14.0 1.0
H3 A:ALA217 4.3 9.6 1.0
H1 A:ALA217 4.7 9.7 1.0
HB2 A:ALA217 4.9 9.5 1.0
N A:ALA217 5.0 9.8 1.0

Fluorine binding site 4 out of 9 in 7ltu

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Fluorine binding site 4 out of 9 in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:20.8
occ:1.00
F1 A:TFA302 0.0 20.8 1.0
C2 A:TFA302 1.3 15.5 1.0
F2 A:TFA302 2.1 20.2 1.0
F3 A:TFA302 2.1 20.0 1.0
C1 A:TFA302 2.4 15.8 1.0
OXT A:TFA302 2.7 19.0 1.0
HB2 A:ALA218 3.2 11.1 1.0
HD21 B:LEU221 3.3 16.0 1.0
O A:TFA302 3.4 18.3 1.0
HB3 A:ALA218 4.0 10.8 1.0
CB A:ALA218 4.0 11.1 1.0
CD2 B:LEU221 4.1 16.5 1.0
HD22 B:LEU221 4.2 15.8 1.0
HD23 B:LEU221 4.3 15.7 1.0
HB1 A:ALA218 4.4 10.8 1.0
H2 A:ALA217 4.6 10.0 1.0
O A:ALA217 4.7 10.2 1.0
C A:ALA217 4.9 8.8 1.0
H3 A:ALA217 5.0 9.6 1.0

Fluorine binding site 5 out of 9 in 7ltu

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Fluorine binding site 5 out of 9 in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:20.2
occ:1.00
F2 A:TFA302 0.0 20.2 1.0
C2 A:TFA302 1.3 15.5 1.0
F1 A:TFA302 2.1 20.8 1.0
F3 A:TFA302 2.2 20.0 1.0
C1 A:TFA302 2.4 15.8 1.0
H2 A:ALA217 2.5 10.0 1.0
O A:TFA302 2.6 18.3 1.0
O A:ALA217 3.1 10.2 1.0
HB2 A:ALA218 3.1 11.1 1.0
H3 A:ALA217 3.3 9.6 1.0
N A:ALA217 3.3 9.8 1.0
HD21 B:LEU221 3.3 16.0 1.0
OXT A:TFA302 3.5 19.0 1.0
C A:ALA217 3.5 8.8 1.0
CA A:ALA217 3.9 8.9 1.0
H1 A:ALA217 4.0 9.7 1.0
CB A:ALA218 4.0 11.1 1.0
HA A:ALA217 4.1 9.0 1.0
CD2 B:LEU221 4.2 16.5 1.0
HB3 B:LEU221 4.2 12.3 1.0
HD23 B:LEU221 4.2 15.7 1.0
HB3 A:ALA218 4.3 10.8 1.0
N A:ALA218 4.3 9.2 1.0
HA B:LEU221 4.3 11.6 1.0
H B:LEU222 4.4 10.1 1.0
O B:LEU222 4.6 14.3 1.0
CA A:ALA218 4.6 9.4 1.0
HB1 A:ALA218 4.7 10.8 1.0
HA A:ALA218 4.7 9.4 1.0
HD22 B:LEU221 4.7 15.8 1.0
CB B:LEU221 4.9 12.2 1.0
H A:ALA218 4.9 9.0 1.0

Fluorine binding site 6 out of 9 in 7ltu

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Fluorine binding site 6 out of 9 in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:20.0
occ:1.00
F3 A:TFA302 0.0 20.0 1.0
C2 A:TFA302 1.3 15.5 1.0
F1 A:TFA302 2.1 20.8 1.0
F2 A:TFA302 2.2 20.2 1.0
C1 A:TFA302 2.4 15.8 1.0
OXT A:TFA302 3.0 19.0 1.0
O A:TFA302 3.1 18.3 1.0
H2 A:ALA217 4.2 10.0 1.0
H3 A:ALA217 4.4 9.6 1.0
HD21 B:LEU221 4.4 16.0 1.0
N A:ALA217 4.8 9.8 1.0
HB2 A:ALA218 4.8 11.1 1.0

Fluorine binding site 7 out of 9 in 7ltu

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Fluorine binding site 7 out of 9 in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:26.3
occ:1.00
F1 B:TFA301 0.0 26.3 1.0
C2 B:TFA301 1.3 17.5 1.0
F2 B:TFA301 2.1 20.9 1.0
F3 B:TFA301 2.1 25.7 1.0
C1 B:TFA301 2.3 19.6 1.0
O B:TFA301 2.7 23.2 1.0
OXT B:TFA301 3.3 20.2 1.0
HD13 A:LEU221 3.7 14.8 1.0
HB3 A:LEU221 4.1 12.2 1.0
H3 B:ALA217 4.1 11.6 1.0
HD11 A:LEU221 4.2 14.6 1.0
HB2 A:LEU221 4.4 12.2 1.0
CD1 A:LEU221 4.4 14.8 1.0
HA B:ALA217 4.6 11.0 1.0
CB A:LEU221 4.7 12.4 1.0
N B:ALA217 4.9 11.7 1.0
H2 B:ALA217 5.0 11.6 1.0

Fluorine binding site 8 out of 9 in 7ltu

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Fluorine binding site 8 out of 9 in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:20.9
occ:1.00
F2 B:TFA301 0.0 20.9 1.0
C2 B:TFA301 1.3 17.5 1.0
F1 B:TFA301 2.1 26.3 1.0
F3 B:TFA301 2.1 25.7 1.0
C1 B:TFA301 2.3 19.6 1.0
OXT B:TFA301 2.5 20.2 1.0
HA B:ALA217 2.9 11.0 1.0
HB2 A:LEU221 3.0 12.2 1.0
H3 B:ALA217 3.1 11.6 1.0
HB3 A:LEU221 3.4 12.2 1.0
HD11 A:LEU221 3.4 14.6 1.0
O B:TFA301 3.4 23.2 1.0
CA B:ALA217 3.5 10.8 1.0
HB2 B:ALA218 3.5 10.6 1.0
HB3 B:ALA218 3.5 10.6 1.0
N B:ALA217 3.6 11.7 1.0
H2 B:ALA217 3.6 11.6 1.0
C B:ALA217 3.6 10.8 1.0
CB A:LEU221 3.7 12.4 1.0
HD13 A:LEU221 3.7 14.8 1.0
N B:ALA218 3.7 10.5 1.0
H B:ALA218 3.8 10.5 1.0
CB B:ALA218 3.9 10.6 1.0
CD1 A:LEU221 4.0 14.8 1.0
O B:ALA217 4.1 11.2 1.0
O A:LEU221 4.3 9.4 1.0
H1 B:ALA217 4.4 11.6 1.0
CG A:LEU221 4.5 14.3 1.0
CA B:ALA218 4.5 10.0 1.0
C A:LEU221 4.6 8.8 1.0
CA A:LEU221 4.8 10.2 1.0
HB1 B:ALA218 4.8 10.6 1.0
HD12 A:LEU221 4.8 14.9 1.0
CB B:ALA217 4.9 11.1 1.0
HG A:LEU221 5.0 14.6 1.0

Fluorine binding site 9 out of 9 in 7ltu

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Fluorine binding site 9 out of 9 in the Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Aalall Segment From the Nucleoprotein of Sars-Cov-2, Residues 217-222, Crystal Form 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:25.7
occ:1.00
F3 B:TFA301 0.0 25.7 1.0
C2 B:TFA301 1.3 17.5 1.0
F2 B:TFA301 2.1 20.9 1.0
F1 B:TFA301 2.1 26.3 1.0
C1 B:TFA301 2.4 19.6 1.0
O B:TFA301 2.9 23.2 1.0
HD11 A:LEU221 2.9 14.6 1.0
HD13 A:LEU221 3.2 14.8 1.0
OXT B:TFA301 3.2 20.2 1.0
CD1 A:LEU221 3.5 14.8 1.0
HB2 B:ALA218 3.9 10.6 1.0
HB3 B:ALA218 3.9 10.6 1.0
HB2 A:LEU221 4.0 12.2 1.0
HD12 A:LEU221 4.1 14.9 1.0
HB3 A:LEU221 4.3 12.2 1.0
CB B:ALA218 4.4 10.6 1.0
CB A:LEU221 4.5 12.4 1.0
CG A:LEU221 4.6 14.3 1.0
H3 B:ALA217 4.9 11.6 1.0
HB1 B:ALA218 4.9 10.6 1.0
HA B:ALA217 5.0 11.0 1.0

Reference:

E.Tayeb-Fligelman, X.Cheng, C.Tai, J.T.Bowler, S.Griner, M.R.Sawaya, P.M.Seidler, Y.X.Jiang, J.Lu, G.M.Rosenberg, L.Salwinski, R.Abskharon, C.T.Zee, K.Hou, Y.Li, D.R.Boyer, K.A.Murray, G.Falcon, D.H.Anderson, D.Cascio, L.Saelices, R.Damoiseaux, F.Guo, D.S.Eisenberg. Inhibition of Amyloid Formation of the Nucleoprotein of Sars-Cov-2 Biorxiv 2021.
DOI: 10.1101/2021.03.05.434000
Page generated: Sat Apr 3 15:13:17 2021

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