Fluorine in PDB 6ogr: X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142

Protein crystallography data

The structure of X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142, PDB code: 6ogr was solved by H.Bulut, S.I.Hattori, H.Aoki-Ogata, H.Hayashi, M.Aoki, A.K.Ghosh, H.Mitsuya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.42 / 1.28
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 62.845, 62.845, 81.808, 90.00, 90.00, 120.00
R / Rfree (%) 20.7 / 22.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142 (pdb code 6ogr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142, PDB code: 6ogr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ogr

Go back to Fluorine Binding Sites List in 6ogr
Fluorine binding site 1 out of 2 in the X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:19.7
occ:0.50
F1 A:7OA101 0.0 19.7 0.5
C33 A:7OA101 1.2 15.9 0.5
C35 A:7OA101 2.2 15.4 0.5
C06 A:7OA101 2.3 14.7 0.5
N A:ILE50 3.0 15.9 0.5
C A:GLY49 3.1 16.4 1.0
N A:ILE50 3.3 16.4 0.5
CA A:GLY49 3.3 18.2 1.0
C34 A:7OA101 3.5 15.3 0.5
C07 A:7OA101 3.6 13.8 0.5
O A:GLY49 3.6 17.5 1.0
CA A:ILE50 3.6 18.0 0.5
CA A:ILE50 3.9 17.4 0.5
CG1 A:ILE50 4.0 17.3 0.5
C08 A:7OA101 4.0 13.8 0.5
CB A:ILE50 4.3 18.4 0.5
CG1 A:ILE50 4.3 18.2 0.5
N A:GLY49 4.4 16.8 1.0
CB A:ILE50 4.4 18.0 0.5
F2 A:7OA101 4.5 17.2 0.5
O A:HOH203 4.7 14.1 0.5
C32 A:7OA101 4.7 11.4 0.5
O A:HOH218 4.7 31.0 1.0
O A:GLY48 4.7 19.6 1.0
C A:ILE50 4.8 20.2 0.5
C A:GLY48 4.9 17.1 1.0
O10 A:7OA101 5.0 13.8 0.5

Fluorine binding site 2 out of 2 in 6ogr

Go back to Fluorine Binding Sites List in 6ogr
Fluorine binding site 2 out of 2 in the X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:17.2
occ:0.50
F2 A:7OA101 0.0 17.2 0.5
C34 A:7OA101 1.3 15.3 0.5
C35 A:7OA101 2.3 15.4 0.5
C08 A:7OA101 2.4 13.8 0.5
C11 A:7OA101 3.5 13.3 0.5
C33 A:7OA101 3.6 15.9 0.5
C07 A:7OA101 3.6 13.8 0.5
O A:HOH219 3.7 15.2 1.0
C06 A:7OA101 4.1 14.7 0.5
C59 A:7OA101 4.3 13.3 0.5
F1 A:7OA101 4.5 19.7 0.5
O A:GLY27 4.6 13.5 1.0
O2 A:7OA101 4.7 12.8 0.5
C32 A:7OA101 4.8 11.4 0.5
O23 A:7OA101 4.9 11.6 0.5
N20 A:7OA101 5.0 11.9 0.5

Reference:

H.Bulut, S.I.Hattori, H.Aoki-Ogata, H.Hayashi, M.Aoki, A.K.Ghosh, H.Mitsuya. Novel Hiv-1 Protease Inhibitors, Grl-142 and Its Analogs, Markedly Adapt to the Structural Plasticity of Hiv-1 Protease and Exerts Extreme Potency with High Genetic Barrier To Be Published.
Page generated: Sun Dec 13 13:02:06 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy