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Fluorine in PDB 3dm2: Crystal Structure of Hiv-1 K103N Mutant Reverse Transcriptase in Complex with GW564511.

Enzymatic activity of Crystal Structure of Hiv-1 K103N Mutant Reverse Transcriptase in Complex with GW564511.

All present enzymatic activity of Crystal Structure of Hiv-1 K103N Mutant 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 K103N Mutant Reverse Transcriptase in Complex with GW564511., PDB code: 3dm2 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) 29.54 / 3.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 135.910, 109.210, 71.410, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 30.7

Other elements in 3dm2:

The structure of Crystal Structure of Hiv-1 K103N Mutant 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 K103N Mutant Reverse Transcriptase in Complex with GW564511. (pdb code 3dm2). 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 K103N Mutant Reverse Transcriptase in Complex with GW564511., PDB code: 3dm2:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3dm2

Go back to Fluorine Binding Sites List in 3dm2
Fluorine binding site 1 out of 4 in the Crystal Structure of Hiv-1 K103N Mutant 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 K103N Mutant Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:66.2
occ:1.00
 F1 A:GWE999 0.0 66.2 1.0
C14 A:GWE999 1.4 65.3 1.0
F3 A:GWE999 2.2 77.9 1.0
F2 A:GWE999 2.2 74.3 1.0
C12 A:GWE999 2.4 52.1 1.0
C11 A:GWE999 2.8 54.8 1.0
CZ2 A:TRP229 3.2 66.8 1.0
CH2 A:TRP229 3.4 69.3 1.0
CE2 A:TRP229 3.7 64.4 1.0
C13 A:GWE999 3.7 41.3 1.0
CD1 A:TYR188 3.8 65.0 1.0
CZ3 A:TRP229 3.9 60.7 1.0
CE1 A:TYR188 4.0 65.7 1.0
CB A:PRO95 4.2 50.2 1.0
C10 A:GWE999 4.2 55.6 1.0
CD2 A:TRP229 4.2 68.0 1.0
CB A:TYR183 4.3 68.9 1.0
CG A:PRO95 4.3 52.4 1.0
CG A:TYR188 4.3 56.4 1.0
CE3 A:TRP229 4.3 62.9 1.0
NE1 A:TRP229 4.4 64.1 1.0
CG A:TYR183 4.4 92.8 1.0
CZ A:TYR188 4.5 55.4 1.0
CD2 A:TYR183 4.5 98.2 1.0
CD2 A:TYR188 4.8 54.9 1.0
C8 A:GWE999 4.9 45.0 1.0
CE2 A:TYR188 4.9 53.3 1.0
CD A:PRO95 5.0 59.0 1.0
CD1 A:TYR181 5.0 68.7 1.0
CB A:TYR181 5.0 52.3 1.0

Fluorine binding site 2 out of 4 in 3dm2

Go back to Fluorine Binding Sites List in 3dm2
Fluorine binding site 2 out of 4 in the Crystal Structure of Hiv-1 K103N Mutant 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 K103N Mutant Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:74.3
occ:1.00
 F2 A:GWE999 0.0 74.3 1.0
C14 A:GWE999 1.4 65.3 1.0
F3 A:GWE999 2.2 77.9 1.0
F1 A:GWE999 2.2 66.2 1.0
C12 A:GWE999 2.3 52.1 1.0
C13 A:GWE999 2.9 41.3 1.0
C11 A:GWE999 3.5 54.8 1.0
CB A:PRO95 3.5 50.2 1.0
CD2 A:LEU100 3.6 32.1 1.0
CD1 A:TYR181 3.7 68.7 1.0
C8 A:GWE999 4.2 45.0 1.0
CD1 A:LEU100 4.3 38.1 1.0
CE1 A:TYR181 4.3 87.4 1.0
CG A:PRO95 4.3 52.4 1.0
CG A:LEU100 4.5 36.6 1.0
CE2 A:TRP229 4.6 64.4 1.0
NE1 A:TRP229 4.6 64.1 1.0
CZ2 A:TRP229 4.6 66.8 1.0
C10 A:GWE999 4.7 55.6 1.0
CG A:TYR181 4.7 65.2 1.0
CB A:TYR181 4.8 52.3 1.0
CA A:PRO95 4.8 58.5 1.0
O A:PRO95 4.9 51.7 1.0
C9 A:GWE999 5.0 50.7 1.0
C A:PRO95 5.0 56.8 1.0

Fluorine binding site 3 out of 4 in 3dm2

Go back to Fluorine Binding Sites List in 3dm2
Fluorine binding site 3 out of 4 in the Crystal Structure of Hiv-1 K103N Mutant 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 K103N Mutant Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:77.9
occ:1.00
 F3 A:GWE999 0.0 77.9 1.0
C14 A:GWE999 1.4 65.3 1.0
F1 A:GWE999 2.2 66.2 1.0
F2 A:GWE999 2.2 74.3 1.0
C12 A:GWE999 2.3 52.1 1.0
C13 A:GWE999 2.9 41.3 1.0
CB A:TYR181 3.1 52.3 1.0
CD1 A:TYR181 3.2 68.7 1.0
CD1 A:TYR188 3.3 65.0 1.0
CG A:TYR188 3.3 56.4 1.0
CB A:TYR188 3.4 40.1 1.0
C11 A:GWE999 3.4 54.8 1.0
CG A:TYR181 3.6 65.2 1.0
CE1 A:TYR188 4.1 65.7 1.0
CD2 A:TYR188 4.2 54.9 1.0
C8 A:GWE999 4.2 45.0 1.0
CE1 A:TYR181 4.3 87.4 1.0
CA A:TYR181 4.5 42.5 1.0
C10 A:GWE999 4.6 55.6 1.0
O A:TYR181 4.6 20.7 1.0
C A:TYR181 4.7 38.6 1.0
CA A:TYR188 4.8 29.8 1.0
CZ A:TYR188 4.9 55.4 1.0
CE2 A:TYR188 4.9 53.3 1.0
C3 A:GWE999 4.9 37.3 1.0
C9 A:GWE999 4.9 50.7 1.0
CD2 A:TYR181 4.9 72.4 1.0
CD2 A:LEU100 5.0 32.1 1.0
CB A:PRO95 5.0 50.2 1.0

Fluorine binding site 4 out of 4 in 3dm2

Go back to Fluorine Binding Sites List in 3dm2
Fluorine binding site 4 out of 4 in the Crystal Structure of Hiv-1 K103N Mutant 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 K103N Mutant Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:72.4
occ:1.00
 F4 A:GWE999 0.0 72.4 1.0
C10 A:GWE999 1.3 55.6 1.0
C9 A:GWE999 2.4 50.7 1.0
C11 A:GWE999 2.4 54.8 1.0
CE2 A:TYR188 3.3 53.3 1.0
CB A:PHE227 3.5 60.8 1.0
C12 A:GWE999 3.7 52.1 1.0
C8 A:GWE999 3.7 45.0 1.0
CE3 A:TRP229 3.9 62.9 1.0
CD2 A:TYR188 3.9 54.9 1.0
CZ A:TYR188 3.9 55.4 1.0
CG A:PHE227 4.0 65.0 1.0
OH A:TYR188 4.1 46.2 1.0
C13 A:GWE999 4.1 41.3 1.0
CZ3 A:TRP229 4.4 60.7 1.0
CD1 A:LEU234 4.4 51.9 1.0
CD2 A:TRP229 4.5 68.0 1.0
CD2 A:PHE227 4.6 67.4 1.0
CB A:TRP229 4.7 66.2 1.0
CD1 A:PHE227 4.7 64.5 1.0
CA A:PHE227 4.7 62.5 1.0
CG A:TRP229 4.8 68.9 1.0
C7 A:GWE999 4.9 36.9 1.0
C A:PHE227 4.9 61.9 1.0
CG A:TYR188 4.9 56.4 1.0
C14 A:GWE999 4.9 65.3 1.0
CE1 A:TYR188 4.9 65.7 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 18:00:16 2024

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