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Fluorine in PDB 5pzk: Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-1-Benzofuran-3-Carboxamide

Enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-1-Benzofuran-3-Carboxamide

All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-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 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-1-Benzofuran-3-Carboxamide, PDB code: 5pzk was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.21 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.400, 90.000, 231.200, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 22.4

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 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-1-Benzofuran-3-Carboxamide (pdb code 5pzk). 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 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-1-Benzofuran-3-Carboxamide, PDB code: 5pzk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5pzk

Go back to Fluorine Binding Sites List in 5pzk
Fluorine binding site 1 out of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-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 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-1-Benzofuran-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:24.1
occ:1.00
 F23 A:2N5602 0.0 24.1 1.0
C20 A:2N5602 1.4 17.8 1.0
C21 A:2N5602 2.3 18.4 1.0
C19 A:2N5602 2.3 19.2 1.0
H43 A:2N5602 2.6 18.4 0.0
H42 A:2N5602 2.6 19.1 0.0
CG2 A:ILE363 3.3 23.4 1.0
CB A:ILE363 3.4 23.9 1.0
C22 A:2N5602 3.6 19.1 1.0
C18 A:2N5602 3.6 19.2 1.0
CD1 A:LEU360 3.6 24.2 1.0
O A:HOH711 3.6 17.4 1.0
CD1 A:ILE363 4.1 24.8 1.0
O A:ILE363 4.1 21.2 1.0
C12 A:2N5602 4.1 20.0 1.0
O A:LEU360 4.2 23.3 1.0
CG1 A:VAL321 4.3 18.7 1.0
CG1 A:ILE363 4.3 24.5 1.0
C A:ILE363 4.4 23.7 1.0
H44 A:2N5602 4.4 19.1 0.0
H41 A:2N5602 4.5 19.1 0.0
CA A:ILE363 4.5 21.2 1.0
CD2 A:LEU204 4.5 18.8 1.0
CD1 A:LEU204 4.5 18.4 1.0
CG2 A:VAL321 4.6 18.4 1.0
CG A:LEU360 4.7 24.5 1.0
CG2 A:VAL370 4.8 19.7 1.0
CB A:VAL321 4.9 18.9 1.0

Fluorine binding site 2 out of 2 in 5pzk

Go back to Fluorine Binding Sites List in 5pzk
Fluorine binding site 2 out of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-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 2-(4-Fluorophenyl)-N-Methyl-6- [(Methylsulfonyl)Amino]-5-(Propan-2-Yloxy)-1-Benzofuran-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:25.5
occ:1.00
 F23 B:2N5602 0.0 25.5 1.0
C20 B:2N5602 1.3 21.9 1.0
C19 B:2N5602 2.3 22.2 1.0
C21 B:2N5602 2.3 19.3 1.0
H42 B:2N5602 2.6 22.2 0.0
H43 B:2N5602 2.6 19.3 0.0
CG2 B:ILE363 3.3 21.4 1.0
CB B:ILE363 3.4 21.4 1.0
C18 B:2N5602 3.6 21.1 1.0
C22 B:2N5602 3.6 19.2 1.0
CD1 B:LEU360 3.6 23.9 1.0
O B:HOH707 3.7 18.7 1.0
CD1 B:ILE363 4.0 27.4 1.0
C12 B:2N5602 4.1 18.7 1.0
O B:ILE363 4.1 22.1 1.0
O B:LEU360 4.2 22.5 1.0
CG1 B:VAL321 4.2 17.4 1.0
CG1 B:ILE363 4.3 22.1 1.0
C B:ILE363 4.4 23.1 1.0
H41 B:2N5602 4.4 21.1 0.0
H44 B:2N5602 4.5 19.2 0.0
CA B:ILE363 4.5 19.0 1.0
CD2 B:LEU204 4.5 27.2 1.0
CG2 B:VAL321 4.6 16.4 1.0
CD1 B:LEU204 4.6 26.8 1.0
CG B:LEU360 4.7 24.3 1.0
CG2 B:VAL370 4.9 21.4 1.0
CB B:VAL321 4.9 17.7 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 12:47:13 2024

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