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Fluorine in PDB 4wtg: Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Beta Hairpin Loop Deletion in Complex with Sofosbuvir Diphosphate Gs-607596, MN2+ and Symmetrical Primer Template 5'-Caaaauuu

Enzymatic activity of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Beta Hairpin Loop Deletion in Complex with Sofosbuvir Diphosphate Gs-607596, MN2+ and Symmetrical Primer Template 5'-Caaaauuu

All present enzymatic activity of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Beta Hairpin Loop Deletion in Complex with Sofosbuvir Diphosphate Gs-607596, MN2+ and Symmetrical Primer Template 5'-Caaaauuu:
2.7.7.48;

Protein crystallography data

The structure of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Beta Hairpin Loop Deletion in Complex with Sofosbuvir Diphosphate Gs-607596, MN2+ and Symmetrical Primer Template 5'-Caaaauuu, PDB code: 4wtg was solved by T.E.Edwards, T.C.Appleby, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.90
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 140.440, 140.440, 91.620, 90.00, 90.00, 120.00
R / Rfree (%) 17.9 / 23.2

Other elements in 4wtg:

The structure of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Beta Hairpin Loop Deletion in Complex with Sofosbuvir Diphosphate Gs-607596, MN2+ and Symmetrical Primer Template 5'-Caaaauuu also contains other interesting chemical elements:

Manganese (Mn) 3 atoms
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Beta Hairpin Loop Deletion in Complex with Sofosbuvir Diphosphate Gs-607596, MN2+ and Symmetrical Primer Template 5'-Caaaauuu (pdb code 4wtg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Beta Hairpin Loop Deletion in Complex with Sofosbuvir Diphosphate Gs-607596, MN2+ and Symmetrical Primer Template 5'-Caaaauuu, PDB code: 4wtg:

Fluorine binding site 1 out of 1 in 4wtg

Go back to Fluorine Binding Sites List in 4wtg
Fluorine binding site 1 out of 1 in the Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Beta Hairpin Loop Deletion in Complex with Sofosbuvir Diphosphate Gs-607596, MN2+ and Symmetrical Primer Template 5'-Caaaauuu


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Beta Hairpin Loop Deletion in Complex with Sofosbuvir Diphosphate Gs-607596, MN2+ and Symmetrical Primer Template 5'-Caaaauuu within 5.0Å range:
probe atom residue distance (Å) B Occ
P:F602

b:88.3
occ:1.00
F P:6GS602 0.0 88.3 1.0
C2' P:6GS602 1.3 79.6 1.0
C2M P:6GS602 2.3 88.8 1.0
C1' P:6GS602 2.3 75.3 1.0
C3' P:6GS602 2.3 74.9 1.0
O3' P:6GS602 2.8 72.8 1.0
C4' P:6GS602 2.9 73.2 1.0
O4' P:6GS602 3.0 75.4 1.0
ND2 A:ASN291 3.1 53.2 1.0
CB A:ASP225 3.2 57.7 1.0
N1 P:6GS602 3.5 75.4 1.0
CG A:ASP225 3.9 65.1 1.0
CA A:ASP225 4.0 52.2 1.0
OD2 A:ASP225 4.0 65.2 1.0
O2 P:6GS602 4.0 71.9 1.0
CG2 A:THR287 4.1 45.8 1.0
N A:ASP225 4.1 50.7 1.0
CG A:ASN291 4.2 47.9 1.0
C2 P:6GS602 4.2 75.0 1.0
C5' P:6GS602 4.3 69.3 1.0
OD1 A:ASN291 4.4 50.2 1.0
C6 P:6GS602 4.4 75.7 1.0
CG A:ARG280 4.6 44.1 1.0
OD1 A:ASP225 4.9 74.6 1.0
CD1 A:PHE224 4.9 46.7 1.0

Reference:

T.C.Appleby, J.Perry, E.Murakami, O.Barauskas, J.Feng, A.Cho, D.Fox Iii, D.R.Wetmore, M.E.Mcgrath, A.S.Ray, M.J.Sofia, S.Swaminathan, T.E.Edwards. Structural Basis For Rna Replication By the Hepatitis C Virus Polymerase To Be Published.
Page generated: Sun Dec 13 12:14:37 2020

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