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Fluorine in PDB 5pzn: Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide

Enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide

All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide:
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 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide, PDB code: 5pzn was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.53 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.000, 91.300, 234.300, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 20.4

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 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide (pdb code 5pzn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide, PDB code: 5pzn:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5pzn

Go back to Fluorine Binding Sites List in 5pzn
Fluorine binding site 1 out of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide


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 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:38.1
occ:1.00
 F33 A:8XP602 0.0 38.1 1.0
C30 A:8XP602 1.4 33.1 1.0
C31 A:8XP602 2.3 35.0 1.0
C29 A:8XP602 2.3 29.8 1.0
H57 A:8XP602 2.6 35.0 0.0
H56 A:8XP602 2.6 29.7 0.0
CB A:ILE363 3.4 32.0 1.0
CG2 A:ILE363 3.4 29.7 1.0
O A:HOH703 3.6 30.4 1.0
C32 A:8XP602 3.6 34.2 1.0
C28 A:8XP602 3.6 34.8 1.0
CD1 A:LEU360 3.8 35.5 1.0
O A:ILE363 4.0 36.1 1.0
O A:LEU360 4.1 35.2 1.0
C23 A:8XP602 4.1 34.7 1.0
CD1 A:ILE363 4.2 33.1 1.0
C A:ILE363 4.3 37.1 1.0
CG1 A:ILE363 4.4 31.7 1.0
CD2 A:LEU204 4.4 31.7 1.0
CA A:ILE363 4.4 31.0 1.0
H58 A:8XP602 4.5 34.2 0.0
H55 A:8XP602 4.5 34.8 0.0
CD1 A:LEU204 4.5 33.2 1.0
CG1 A:VAL321 4.5 28.6 1.0
CG2 A:VAL321 4.6 28.3 1.0
CG2 A:VAL370 4.7 29.8 1.0
CG A:LEU360 4.8 36.1 1.0
CG A:LEU204 5.0 34.0 1.0

Fluorine binding site 2 out of 2 in 5pzn

Go back to Fluorine Binding Sites List in 5pzn
Fluorine binding site 2 out of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-2-(4- Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:36.5
occ:1.00
 F33 B:8XP602 0.0 36.5 1.0
C30 B:8XP602 1.4 35.1 1.0
C31 B:8XP602 2.3 37.7 1.0
C29 B:8XP602 2.3 35.9 1.0
H57 B:8XP602 2.6 37.6 0.0
H56 B:8XP602 2.6 35.8 0.0
CG2 B:ILE363 3.1 32.0 1.0
CB B:ILE363 3.3 33.9 1.0
O B:HOH717 3.5 34.5 1.0
C32 B:8XP602 3.6 36.2 1.0
C28 B:8XP602 3.6 36.0 1.0
O B:ILE363 3.9 34.7 1.0
CD1 B:LEU360 4.0 30.5 1.0
C23 B:8XP602 4.1 35.5 1.0
CD1 B:ILE363 4.1 34.2 1.0
O B:LEU360 4.2 37.0 1.0
C B:ILE363 4.3 36.0 1.0
CG1 B:ILE363 4.3 33.2 1.0
CA B:ILE363 4.4 33.1 1.0
CG1 B:VAL321 4.4 31.9 1.0
CG2 B:VAL321 4.4 29.9 1.0
H58 B:8XP602 4.5 36.2 0.0
H55 B:8XP602 4.5 36.0 0.0
CD1 B:LEU204 4.6 34.1 1.0
CD2 B:LEU204 4.7 30.6 1.0
CG2 B:VAL370 4.7 35.6 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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