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Fluorine in PDB 5pzm: Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[2-(4-Fluorophenyl)-3-(Methylcarbamoyl)- 1-Benzofuran-5-Yl]Benzoic Acid

Enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[2-(4-Fluorophenyl)-3-(Methylcarbamoyl)- 1-Benzofuran-5-Yl]Benzoic Acid

All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[2-(4-Fluorophenyl)-3-(Methylcarbamoyl)- 1-Benzofuran-5-Yl]Benzoic Acid:
2.7.7.48;

Protein crystallography data

The structure of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[2-(4-Fluorophenyl)-3-(Methylcarbamoyl)- 1-Benzofuran-5-Yl]Benzoic Acid, PDB code: 5pzm was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.07 / 2.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.500, 91.600, 232.200, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 23

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[2-(4-Fluorophenyl)-3-(Methylcarbamoyl)- 1-Benzofuran-5-Yl]Benzoic Acid (pdb code 5pzm). 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 the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[2-(4-Fluorophenyl)-3-(Methylcarbamoyl)- 1-Benzofuran-5-Yl]Benzoic Acid, PDB code: 5pzm:

Fluorine binding site 1 out of 1 in 5pzm

Go back to Fluorine Binding Sites List in 5pzm
Fluorine binding site 1 out of 1 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[2-(4-Fluorophenyl)-3-(Methylcarbamoyl)- 1-Benzofuran-5-Yl]Benzoic Acid


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 the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[2-(4-Fluorophenyl)-3-(Methylcarbamoyl)- 1-Benzofuran-5-Yl]Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:50.8
occ:1.00
 F25 B:8XS602 0.0 50.8 1.0
C22 B:8XS602 1.4 52.3 1.0
C23 B:8XS602 2.3 52.0 1.0
C24 B:8XS602 2.4 52.2 1.0
H38 B:8XS602 2.6 52.0 0.0
H39 B:8XS602 2.6 52.2 0.0
CG2 B:ILE363 3.3 35.0 1.0
CB B:ILE363 3.5 33.8 1.0
C19 B:8XS602 3.6 50.6 1.0
C20 B:8XS602 3.6 50.7 1.0
O B:ILE363 3.6 33.3 1.0
C10 B:8XS602 4.1 50.0 1.0
CD1 B:LEU204 4.1 32.0 1.0
C B:ILE363 4.2 34.5 1.0
CD2 B:LEU204 4.2 32.1 1.0
O B:LEU360 4.3 35.9 1.0
CD1 B:LEU360 4.3 32.8 1.0
CD1 B:ILE363 4.4 30.4 1.0
CG1 B:VAL321 4.4 22.0 1.0
CA B:ILE363 4.4 31.2 1.0
H35 B:8XS602 4.5 50.6 0.0
H36 B:8XS602 4.5 50.7 0.0
CG1 B:ILE363 4.5 33.0 1.0
CG2 B:VAL321 4.6 21.6 1.0
CG B:LEU204 4.7 30.5 1.0
CG2 B:VAL370 4.8 29.3 1.0

Reference:

K.S.Yeung, B.R.Beno, K.Parcella, J.A.Bender, K.A.Grant-Young, A.Nickel, P.Gunaga, P.Anjanappa, R.O.Bora, K.Selvakumar, K.Rigat, Y.K.Wang, M.Liu, J.Lemm, K.Mosure, S.Sheriff, C.Wan, M.Witmer, K.Kish, U.Hanumegowda, X.Zhuo, Y.Z.Shu, D.Parker, R.Haskell, A.Ng, Q.Gao, E.Colston, J.Raybon, D.M.Grasela, K.Santone, M.Gao, N.A.Meanwell, M.Sinz, M.G.Soars, J.O.Knipe, S.B.Roberts, J.F.Kadow. Discovery of A Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (Bms-929075) Advanced to Phase 1 Clinical Studies. J. Med. Chem. V. 60 4369 2017.
ISSN: ISSN 1520-4804
PubMed: 28430437
DOI: 10.1021/ACS.JMEDCHEM.7B00328
Page generated: Thu Aug 1 12:49:29 2024

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