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Fluorine in PDB 3dmj: Crystal Structure of Hiv-1 V106A and Y181C Mutant Reverse Transcriptase in Complex with GW564511.

Enzymatic activity of Crystal Structure of Hiv-1 V106A and Y181C Mutant Reverse Transcriptase in Complex with GW564511.

All present enzymatic activity of Crystal Structure of Hiv-1 V106A and Y181C 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 V106A and Y181C Mutant Reverse Transcriptase in Complex with GW564511., PDB code: 3dmj 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) 29.78 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 137.190, 108.990, 71.940, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 28.4

Other elements in 3dmj:

The structure of Crystal Structure of Hiv-1 V106A and Y181C 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 V106A and Y181C Mutant Reverse Transcriptase in Complex with GW564511. (pdb code 3dmj). 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 V106A and Y181C Mutant Reverse Transcriptase in Complex with GW564511., PDB code: 3dmj:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3dmj

Go back to Fluorine Binding Sites List in 3dmj
Fluorine binding site 1 out of 4 in the Crystal Structure of Hiv-1 V106A and Y181C 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 V106A and Y181C Mutant Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:42.4
occ:1.00
 F1 A:GWE999 0.0 42.4 1.0
C14 A:GWE999 1.3 53.4 1.0
F3 A:GWE999 2.2 59.3 1.0
F2 A:GWE999 2.2 75.3 1.0
C12 A:GWE999 2.4 54.5 1.0
C11 A:GWE999 2.8 46.6 1.0
CH2 A:TRP229 3.3 49.5 1.0
CZ2 A:TRP229 3.3 26.2 1.0
CE1 A:TYR188 3.3 61.8 1.0
CD1 A:TYR188 3.4 62.7 1.0
C13 A:GWE999 3.6 50.9 1.0
CE2 A:TRP229 3.8 46.7 1.0
CZ3 A:TRP229 3.8 45.0 1.0
CZ A:TYR188 3.9 63.2 1.0
CG A:PRO95 4.0 31.4 1.0
CG A:TYR188 4.0 52.9 1.0
C10 A:GWE999 4.2 50.8 1.0
CB A:TYR183 4.2 56.4 1.0
CD2 A:TRP229 4.3 52.0 1.0
CE3 A:TRP229 4.3 28.3 1.0
CE2 A:TYR188 4.5 56.7 1.0
CD2 A:TYR188 4.5 45.1 1.0
CG A:TYR183 4.5 79.5 1.0
NE1 A:TRP229 4.6 52.7 1.0
OH A:TYR188 4.6 58.0 1.0
C8 A:GWE999 4.8 42.5 1.0
CB A:TYR188 4.9 40.2 1.0
CB A:PRO95 4.9 25.3 1.0
CB A:CYS181 4.9 44.2 1.0
CD2 A:TYR183 5.0 79.4 1.0

Fluorine binding site 2 out of 4 in 3dmj

Go back to Fluorine Binding Sites List in 3dmj
Fluorine binding site 2 out of 4 in the Crystal Structure of Hiv-1 V106A and Y181C 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 V106A and Y181C Mutant Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:75.3
occ:1.00
 F2 A:GWE999 0.0 75.3 1.0
C14 A:GWE999 1.4 53.4 1.0
F1 A:GWE999 2.2 42.4 1.0
F3 A:GWE999 2.2 59.3 1.0
C12 A:GWE999 2.3 54.5 1.0
C13 A:GWE999 3.1 50.9 1.0
C11 A:GWE999 3.3 46.6 1.0
CG A:PRO95 3.4 31.4 1.0
CD2 A:LEU100 3.4 31.4 1.0
CB A:PRO95 3.7 25.3 1.0
CE2 A:TRP229 3.9 46.7 1.0
CZ2 A:TRP229 4.0 26.2 1.0
NE1 A:TRP229 4.0 52.7 1.0
CD1 A:LEU100 4.2 34.6 1.0
CG A:LEU100 4.3 32.9 1.0
C8 A:GWE999 4.3 42.5 1.0
C10 A:GWE999 4.5 50.8 1.0
CD2 A:TRP229 4.6 52.0 1.0
CH2 A:TRP229 4.6 49.5 1.0
CD1 A:TRP229 4.7 55.6 1.0
O A:PRO95 4.8 50.4 1.0
CD A:PRO95 4.9 44.7 1.0
CA A:PRO95 4.9 42.6 1.0
C9 A:GWE999 4.9 42.9 1.0
C A:PRO95 4.9 47.4 1.0

Fluorine binding site 3 out of 4 in 3dmj

Go back to Fluorine Binding Sites List in 3dmj
Fluorine binding site 3 out of 4 in the Crystal Structure of Hiv-1 V106A and Y181C 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 V106A and Y181C Mutant Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:59.3
occ:1.00
 F3 A:GWE999 0.0 59.3 1.0
C14 A:GWE999 1.4 53.4 1.0
F1 A:GWE999 2.2 42.4 1.0
F2 A:GWE999 2.2 75.3 1.0
C12 A:GWE999 2.3 54.5 1.0
C13 A:GWE999 2.8 50.9 1.0
CB A:CYS181 3.3 44.2 1.0
CD1 A:TYR188 3.5 62.7 1.0
C11 A:GWE999 3.6 46.6 1.0
CG A:TYR188 3.7 52.9 1.0
SG A:CYS181 3.7 45.4 1.0
CB A:TYR188 3.8 40.2 1.0
CD2 A:LEU100 3.9 31.4 1.0
C8 A:GWE999 4.1 42.5 1.0
CE1 A:TYR188 4.2 61.8 1.0
CD2 A:TYR188 4.6 45.1 1.0
CG A:PRO95 4.6 31.4 1.0
C10 A:GWE999 4.7 50.8 1.0
C3 A:GWE999 4.7 31.6 1.0
CA A:CYS181 4.8 32.9 1.0
C9 A:GWE999 4.9 42.9 1.0

Fluorine binding site 4 out of 4 in 3dmj

Go back to Fluorine Binding Sites List in 3dmj
Fluorine binding site 4 out of 4 in the Crystal Structure of Hiv-1 V106A and Y181C 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 V106A and Y181C Mutant Reverse Transcriptase in Complex with GW564511. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:81.3
occ:1.00
 F4 A:GWE999 0.0 81.3 1.0
C10 A:GWE999 1.3 50.8 1.0
C11 A:GWE999 2.4 46.6 1.0
C9 A:GWE999 2.4 42.9 1.0
CB A:PHE227 3.4 59.5 1.0
CE2 A:TYR188 3.6 56.7 1.0
C12 A:GWE999 3.6 54.5 1.0
C8 A:GWE999 3.7 42.5 1.0
CE3 A:TRP229 3.8 28.3 1.0
CG A:PHE227 4.0 62.3 1.0
CD2 A:TYR188 4.0 45.1 1.0
CD1 A:LEU234 4.1 63.7 1.0
C13 A:GWE999 4.1 50.9 1.0
CB A:TRP229 4.2 76.3 1.0
CD2 A:TRP229 4.2 52.0 1.0
CD2 A:PHE227 4.2 51.5 1.0
CZ A:TYR188 4.3 63.2 1.0
CG A:TRP229 4.4 63.3 1.0
CZ3 A:TRP229 4.5 45.0 1.0
OH A:TYR188 4.6 58.0 1.0
O A:LEU228 4.7 76.0 1.0
CA A:PHE227 4.7 63.5 1.0
C A:PHE227 4.8 66.9 1.0
CG A:LEU234 4.8 61.3 1.0
CD1 A:PHE227 4.9 74.4 1.0
C14 A:GWE999 4.9 53.4 1.0
C7 A:GWE999 4.9 39.2 1.0
CA A:TRP229 5.0 72.3 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 18:00:51 2024

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