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Fluorine in PDB 5qic: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520

Enzymatic activity of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520

All present enzymatic activity of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520:
1.1.3.15;

Protein crystallography data

The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520, PDB code: 5qic was solved by S.Mackinnon, G.A.Bezerra, T.Krojer, A.R.Bradley, R.Talon, J.Brandao-Neto, A.Douangamath, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, U.Oppermann, P.E.Brennan, W.W.Yue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.01 / 1.34
Space group I 4
Cell size a, b, c (Å), α, β, γ (°) 97.590, 97.590, 80.870, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 20.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520 (pdb code 5qic). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520, PDB code: 5qic:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5qic

Go back to Fluorine Binding Sites List in 5qic
Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:29.3
occ:0.18
 F A:GX4402 0.0 29.3 0.2
F A:GX4402 0.0 29.3 0.2
C A:GX4402 1.3 29.1 0.2
C A:GX4402 1.3 29.1 0.2
C5 A:GX4402 2.3 29.0 0.2
C5 A:GX4402 2.3 29.0 0.2
C1 A:GX4402 2.4 28.5 0.2
C1 A:GX4402 2.4 28.5 0.2
O A:LYS211 2.7 25.3 0.3
O A:LYS211 2.7 25.3 0.3
C4 A:GX4402 3.6 26.8 0.2
C4 A:GX4402 3.6 26.8 0.2
C2 A:GX4402 3.7 27.6 0.2
C2 A:GX4402 3.7 27.6 0.2
CD A:LYS135 3.8 19.5 1.0
OH A:TYR208 3.8 24.9 0.2
OH A:TYR208 3.8 24.9 0.2
C A:LYS211 3.8 23.3 0.3
C A:LYS211 3.8 23.3 0.3
C3 A:GX4402 4.1 26.7 0.2
C3 A:GX4402 4.1 26.7 0.2
O A:HOH612 4.2 15.5 0.3
O A:HOH612 4.2 15.5 0.3
CZ A:TYR208 4.4 24.3 0.2
CZ A:TYR208 4.4 24.3 0.2
CA A:ALA212 4.4 20.5 0.3
CA A:ALA212 4.4 20.5 0.3
CB A:LYS135 4.4 16.5 1.0
NZ A:LYS135 4.5 25.6 1.0
N A:ALA212 4.6 20.0 0.3
N A:ALA212 4.6 20.0 0.3
CE2 A:TYR208 4.6 24.0 0.2
CE2 A:TYR208 4.6 24.0 0.2
CE A:LYS135 4.7 23.4 1.0
CG A:LYS135 4.7 17.1 1.0
CA A:LYS211 4.9 23.2 0.3
CA A:LYS211 4.9 23.2 0.3
O A:ALA212 5.0 17.9 0.3
O A:ALA212 5.0 17.9 0.3

Fluorine binding site 2 out of 2 in 5qic

Go back to Fluorine Binding Sites List in 5qic
Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z30620520 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:29.3
occ:0.18
 F A:GX4402 0.0 29.3 0.2
F A:GX4402 0.0 29.3 0.2
C A:GX4402 1.3 29.1 0.2
C A:GX4402 1.3 29.1 0.2
C5 A:GX4402 2.3 29.0 0.2
C5 A:GX4402 2.3 29.0 0.2
C1 A:GX4402 2.4 28.5 0.2
C1 A:GX4402 2.4 28.5 0.2
O A:LYS211 2.7 25.3 0.3
O A:LYS211 2.7 25.3 0.3
C4 A:GX4402 3.6 26.8 0.2
C4 A:GX4402 3.6 26.8 0.2
C2 A:GX4402 3.7 27.6 0.2
C2 A:GX4402 3.7 27.6 0.2
CD A:LYS135 3.8 19.5 1.0
OH A:TYR208 3.8 24.9 0.2
OH A:TYR208 3.8 24.9 0.2
C A:LYS211 3.8 23.3 0.3
C A:LYS211 3.8 23.3 0.3
C3 A:GX4402 4.1 26.7 0.2
C3 A:GX4402 4.1 26.7 0.2
O A:HOH612 4.2 15.5 0.3
O A:HOH612 4.2 15.5 0.3
CZ A:TYR208 4.4 24.3 0.2
CZ A:TYR208 4.4 24.3 0.2
CA A:ALA212 4.4 20.5 0.3
CA A:ALA212 4.4 20.5 0.3
CB A:LYS135 4.4 16.5 1.0
NZ A:LYS135 4.5 25.6 1.0
N A:ALA212 4.6 20.0 0.3
N A:ALA212 4.6 20.0 0.3
CE2 A:TYR208 4.6 24.0 0.2
CE2 A:TYR208 4.6 24.0 0.2
CE A:LYS135 4.7 23.4 1.0
CG A:LYS135 4.7 17.1 1.0
CA A:LYS211 4.9 23.2 0.3
CA A:LYS211 4.9 23.2 0.3
O A:ALA212 5.0 17.9 0.3
O A:ALA212 5.0 17.9 0.3

Reference:

S.Mackinnon, G.A.Bezerra, T.Krojer, A.R.Bradley, R.Talon, J.Brandao-Neto, A.Douangamath, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, U.Oppermann, P.E.Brennan, W.W.Yue. Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) To Be Published.
Page generated: Thu Aug 1 13:14:35 2024

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