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Fluorine in PDB 3dlg: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511.

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511.

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511.:
2.7.7.49; 2.7.7.7; 3.1.26.4;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511., PDB code: 3dlg was solved by J.Ren, P.P.Chamberlain, D.K.Stammers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.43 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 137.220, 109.520, 72.180, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 29.9

Other elements in 3dlg:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511. also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511. (pdb code 3dlg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511., PDB code: 3dlg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3dlg

Go back to Fluorine Binding Sites List in 3dlg
Fluorine binding site 1 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511.


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 Hiv-1 Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:38.2
occ:1.00
 F1 A:GWE999 0.0 38.2 1.0
C14 A:GWE999 1.4 43.5 1.0
F3 A:GWE999 2.2 60.2 1.0
F2 A:GWE999 2.2 66.6 1.0
C12 A:GWE999 2.4 41.9 1.0
C11 A:GWE999 2.8 36.9 1.0
CE1 A:TYR188 3.4 49.2 1.0
CD1 A:TYR188 3.4 44.6 1.0
CH2 A:TRP229 3.5 37.4 1.0
CZ2 A:TRP229 3.5 41.1 1.0
C13 A:GWE999 3.6 36.0 1.0
CB A:TYR183 3.9 51.7 1.0
CZ A:TYR188 4.0 56.7 1.0
CZ3 A:TRP229 4.1 35.3 1.0
CG A:TYR188 4.1 45.9 1.0
CE2 A:TRP229 4.2 49.1 1.0
C10 A:GWE999 4.2 44.0 1.0
CG A:TYR183 4.4 73.1 1.0
CG A:PRO95 4.6 40.4 1.0
CE2 A:TYR188 4.6 50.7 1.0
CE3 A:TRP229 4.6 36.9 1.0
CD2 A:TYR188 4.7 43.2 1.0
CD2 A:TRP229 4.7 49.2 1.0
OH A:TYR188 4.7 53.6 1.0
C8 A:GWE999 4.8 32.8 1.0
CB A:PRO95 4.8 33.0 1.0
CD2 A:TYR183 4.9 81.8 1.0
CB A:TYR181 4.9 34.4 1.0
NE1 A:TRP229 4.9 52.2 1.0
CB A:TYR188 5.0 41.0 1.0

Fluorine binding site 2 out of 4 in 3dlg

Go back to Fluorine Binding Sites List in 3dlg
Fluorine binding site 2 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511.


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 Hiv-1 Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:66.6
occ:1.00
 F2 A:GWE999 0.0 66.6 1.0
C14 A:GWE999 1.4 43.5 1.0
F3 A:GWE999 2.2 60.2 1.0
F1 A:GWE999 2.2 38.2 1.0
C12 A:GWE999 2.3 41.9 1.0
C13 A:GWE999 3.1 36.0 1.0
C11 A:GWE999 3.3 36.9 1.0
CB A:PRO95 3.4 33.0 1.0
CD2 A:LEU100 3.7 33.0 1.0
CZ2 A:TRP229 3.8 41.1 1.0
CE2 A:TRP229 3.8 49.1 1.0
CG A:PRO95 3.9 40.4 1.0
NE1 A:TRP229 3.9 52.2 1.0
C8 A:GWE999 4.4 32.8 1.0
CH2 A:TRP229 4.4 37.4 1.0
C10 A:GWE999 4.5 44.0 1.0
CD1 A:LEU100 4.5 29.6 1.0
CG A:LEU100 4.5 29.1 1.0
CD2 A:TRP229 4.5 49.2 1.0
CD A:PRO95 4.6 49.9 1.0
CD1 A:TRP229 4.7 44.4 1.0
CA A:PRO95 4.8 36.0 1.0
O A:PRO95 4.9 39.3 1.0
C A:PRO95 5.0 40.7 1.0
C9 A:GWE999 5.0 34.2 1.0

Fluorine binding site 3 out of 4 in 3dlg

Go back to Fluorine Binding Sites List in 3dlg
Fluorine binding site 3 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:60.2
occ:1.00
 F3 A:GWE999 0.0 60.2 1.0
C14 A:GWE999 1.4 43.5 1.0
F1 A:GWE999 2.2 38.2 1.0
F2 A:GWE999 2.2 66.6 1.0
C12 A:GWE999 2.4 41.9 1.0
C13 A:GWE999 2.8 36.0 1.0
CD1 A:TYR181 3.3 37.1 1.0
CB A:TYR181 3.4 34.4 1.0
C11 A:GWE999 3.6 36.9 1.0
CG A:TYR181 3.8 35.5 1.0
CD1 A:TYR188 3.8 44.6 1.0
CD2 A:LEU100 3.9 33.0 1.0
CG A:TYR188 4.0 45.9 1.0
CB A:TYR188 4.2 41.0 1.0
C8 A:GWE999 4.2 32.8 1.0
CE1 A:TYR181 4.5 45.8 1.0
CE1 A:TYR188 4.5 49.2 1.0
C3 A:GWE999 4.7 39.2 1.0
C10 A:GWE999 4.8 44.0 1.0
CD2 A:TYR188 4.8 43.2 1.0
CA A:TYR181 4.8 35.0 1.0
CB A:PRO95 4.9 33.0 1.0
CG A:PRO95 4.9 40.4 1.0
C9 A:GWE999 5.0 34.2 1.0

Fluorine binding site 4 out of 4 in 3dlg

Go back to Fluorine Binding Sites List in 3dlg
Fluorine binding site 4 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:63.3
occ:1.00
 F4 A:GWE999 0.0 63.3 1.0
C10 A:GWE999 1.3 44.0 1.0
C11 A:GWE999 2.4 36.9 1.0
C9 A:GWE999 2.4 34.2 1.0
CE3 A:TRP229 3.5 36.9 1.0
CE2 A:TYR188 3.5 50.7 1.0
CB A:PHE227 3.5 76.7 1.0
C12 A:GWE999 3.7 41.9 1.0
C8 A:GWE999 3.7 32.8 1.0
CZ A:TYR188 4.0 56.7 1.0
CG A:PHE227 4.0 69.7 1.0
OH A:TYR188 4.0 53.6 1.0
CD1 A:LEU234 4.0 54.2 1.0
CD2 A:TRP229 4.1 49.2 1.0
CZ3 A:TRP229 4.1 35.3 1.0
C13 A:GWE999 4.1 36.0 1.0
CD2 A:TYR188 4.2 43.2 1.0
CB A:TRP229 4.3 68.0 1.0
CG A:TRP229 4.4 49.1 1.0
CD2 A:PHE227 4.5 49.5 1.0
CD1 A:PHE227 4.6 64.3 1.0
O A:LEU228 4.7 74.2 1.0
CA A:PHE227 4.8 71.6 1.0
CA A:TRP229 4.9 65.9 1.0
C A:PHE227 4.9 70.3 1.0
C14 A:GWE999 4.9 43.5 1.0
C A:LEU228 4.9 70.0 1.0
C7 A:GWE999 4.9 26.7 1.0
CE1 A:TYR188 5.0 49.2 1.0
CG A:LEU234 5.0 53.5 1.0

Reference:

J.Ren, P.P.Chamberlain, A.Stamp, S.A.Short, K.L.Weaver, K.R.Romines, R.Hazen, A.Freeman, R.G.Ferris, C.W.Andrews, L.Boone, J.H.Chan, D.K.Stammers. Structural Basis For the Improved Drug Resistance Profile of New Generation Benzophenone Non-Nucleoside Hiv-1 Reverse Transcriptase Inhibitors. J.Med.Chem. V. 51 5000 2008.
ISSN: ISSN 0022-2623
PubMed: 18665583
DOI: 10.1021/JM8004493
Page generated: Wed Jul 31 17:58:50 2024

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