Atomistry » Fluorine » PDB 3d3e-3du8 » 3dmj
Atomistry »
  Fluorine »
    PDB 3d3e-3du8 »
      3dmj »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy