Atomistry » Fluorine » PDB 5p93-5pzk » 5pzk
Atomistry »
  Fluorine »
    PDB 5p93-5pzk »
      5pzk »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy