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Fluorine in PDB 2o5d: Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study

Enzymatic activity of Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study

All present enzymatic activity of Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study:
2.7.7.48;

Protein crystallography data

The structure of Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study, PDB code: 2o5d was solved by N.Yao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 99.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.420, 105.369, 126.431, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 25

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study (pdb code 2o5d). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study, PDB code: 2o5d:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2o5d

Go back to Fluorine Binding Sites List in 2o5d
Fluorine binding site 1 out of 2 in the Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:41.6
occ:1.00
 F A:VR1600 0.0 41.6 1.0
C24 A:VR1600 1.4 40.0 1.0
C25 A:VR1600 2.4 41.5 1.0
C23 A:VR1600 2.4 39.5 1.0
N A:MET423 2.8 21.4 1.0
CB A:ARG422 3.2 21.4 1.0
CB A:MET423 3.2 21.0 1.0
CA A:MET423 3.2 20.8 1.0
C A:ARG422 3.5 21.6 1.0
O A:LEU419 3.5 23.3 1.0
CE2 A:TRP528 3.6 30.9 1.0
C26 A:VR1600 3.7 40.3 1.0
C22 A:VR1600 3.7 39.0 1.0
CD2 A:TRP528 3.7 31.4 1.0
CA A:ARG422 3.9 22.5 1.0
CZ2 A:TRP528 3.9 29.3 1.0
NE1 A:TRP528 4.0 32.2 1.0
CE3 A:TRP528 4.1 31.4 1.0
CD1 A:LEU419 4.1 27.5 1.0
CG A:TRP528 4.2 32.9 1.0
CH2 A:TRP528 4.2 29.5 1.0
C21 A:VR1600 4.2 41.6 1.0
O A:ARG422 4.3 22.8 1.0
CD1 A:TRP528 4.3 33.2 1.0
CZ3 A:TRP528 4.3 31.7 1.0
CG A:MET423 4.4 26.7 1.0
CG A:ARG422 4.4 24.0 1.0
C A:LEU419 4.4 24.6 1.0
CD A:ARG422 4.5 26.0 1.0
NE A:ARG422 4.6 24.9 1.0
CA A:LEU419 4.6 26.4 1.0
N A:ARG422 4.7 21.2 1.0
C A:MET423 4.7 19.2 1.0
CZ A:ARG422 4.9 29.4 1.0

Fluorine binding site 2 out of 2 in 2o5d

Go back to Fluorine Binding Sites List in 2o5d
Fluorine binding site 2 out of 2 in the Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:41.9
occ:1.00
 F B:VR1600 0.0 41.9 1.0
C24 B:VR1600 1.4 42.1 1.0
C25 B:VR1600 2.4 42.7 1.0
C23 B:VR1600 2.4 41.4 1.0
N B:MET423 2.8 22.9 1.0
CB B:MET423 3.0 24.8 1.0
CA B:MET423 3.1 23.6 1.0
CB B:ARG422 3.4 22.8 1.0
C B:ARG422 3.5 23.4 1.0
O B:LEU419 3.5 24.8 1.0
CD2 B:TRP528 3.6 35.7 1.0
CE2 B:TRP528 3.6 35.9 1.0
C26 B:VR1600 3.7 42.1 1.0
C22 B:VR1600 3.7 42.4 1.0
CE3 B:TRP528 3.8 36.0 1.0
CZ2 B:TRP528 3.9 35.3 1.0
CZ3 B:TRP528 4.0 36.0 1.0
CH2 B:TRP528 4.0 34.8 1.0
CA B:ARG422 4.1 23.8 1.0
CD1 B:LEU419 4.2 31.6 1.0
NE1 B:TRP528 4.2 36.4 1.0
CG B:TRP528 4.2 36.3 1.0
O B:ARG422 4.2 24.5 1.0
CG B:MET423 4.2 28.6 1.0
C21 B:VR1600 4.2 43.5 1.0
CD1 B:TRP528 4.4 37.3 1.0
C B:LEU419 4.5 24.4 1.0
C B:MET423 4.6 22.5 1.0
CA B:LEU419 4.6 26.4 1.0
CG B:ARG422 4.7 25.4 1.0
CD B:ARG422 4.8 27.0 1.0
CG B:LEU419 4.8 30.3 1.0
N B:ARG422 4.8 23.1 1.0
NE B:ARG422 4.9 24.9 1.0

Reference:

S.Yan, T.Appleby, G.Larson, J.Z.Wu, R.K.Hamatake, Z.Hong, N.Yao. Thiazolone-Acylsulfonamides As Novel Hcv NS5B Polymerase Allosteric Inhibitors: Convergence of Structure-Based Drug Design and X-Ray Crystallographic Study. Bioorg.Med.Chem.Lett. V. 17 1991 2007.
ISSN: ISSN 0960-894X
PubMed: 17276060
DOI: 10.1016/J.BMCL.2007.01.024
Page generated: Wed Jul 31 15:15:48 2024

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