Fluorine in PDB 8dxh: Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site

Enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site

All present enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

Protein crystallography data

The structure of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site, PDB code: 8dxh was solved by A.Chopra, F.X.Ruiz, J.D.Bauman, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.25 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.999, 72.76, 109.393, 90, 100.59, 90
R / Rfree (%) 19 / 21.3

Other elements in 8dxh:

The structure of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site (pdb code 8dxh). 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 Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site, PDB code: 8dxh:

Fluorine binding site 1 out of 1 in 8dxh

Go back to Fluorine Binding Sites List in 8dxh
Fluorine binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:52.0
occ:0.60
 F01 A:JBQ601 0.0 52.0 0.6
C02 A:JBQ601 1.4 47.0 0.6
C03 A:JBQ601 2.3 44.1 0.6
C12 A:JBQ601 2.4 45.6 0.6
O11 A:JBQ601 2.7 50.1 0.6
O A:HOH872 2.8 48.0 1.0
C10 A:JBQ601 2.9 46.3 0.6
O A:GLY262 3.4 36.6 1.0
C04 A:JBQ601 3.6 46.0 0.6
C06 A:JBQ601 3.6 44.5 0.6
C A:GLY262 3.8 39.7 1.0
O A:HOH948 3.8 49.6 1.0
C05 A:JBQ601 4.1 44.9 0.6
CA A:GLY262 4.2 40.4 1.0
CB A:TRP266 4.2 32.6 1.0
N09 A:JBQ601 4.3 44.7 0.6
N A:LYS263 4.4 36.6 1.0
CG A:TRP266 4.7 35.3 1.0
CA A:LYS263 4.8 36.6 1.0
N07 A:JBQ601 4.8 43.0 0.6
C08 A:JBQ601 4.9 40.9 0.6
O A:HOH1025 5.0 45.9 1.0

Reference:

A.Chopra, J.D.Bauman, F.X.Ruiz, E.Arnold. Halo Library, A Tool For Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem. V. 66 6013 2023.
ISSN: ISSN 0022-2623
PubMed: 37115705
DOI: 10.1021/ACS.JMEDCHEM.2C01681
Page generated: Fri Aug 2 17:39:53 2024

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