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Fluorine in PDB 5qps: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A, PDB code: 5qps was solved by J.K.Petrick, E.R.Nelson, L.Muenzker, T.Krojer, A.Douangamath, J.Brandao-Neto, F.Von Delft, C.Dekker, W.Jahnke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.90 / 1.61
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 57.827, 57.827, 395.380, 90.00, 90.00, 120.00
R / Rfree (%) 19.8 / 23.3

Other elements in 5qps:

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A (pdb code 5qps). 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 -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A, PDB code: 5qps:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5qps

Go back to Fluorine Binding Sites List in 5qps
Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A


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 -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:18.7
occ:0.82
F A:LVP407 0.0 18.7 0.8
C3 A:LVP407 1.4 18.5 0.8
C4 A:LVP407 2.3 20.4 0.8
C2 A:LVP407 2.3 19.7 0.8
N A:LVP407 2.7 22.2 0.8
CD1 A:TRP276 3.1 21.0 1.0
OG1 A:THR280 3.2 19.3 1.0
CG1 A:VAL279 3.3 17.4 1.0
CB A:VAL279 3.3 15.7 1.0
C1 A:LVP407 3.6 20.1 0.8
NE1 A:TRP276 3.6 21.5 1.0
C5 A:LVP407 3.6 19.6 0.8
O A:TRP276 3.7 19.1 1.0
CG A:TRP276 3.8 20.3 1.0
CA A:TRP276 3.9 18.8 1.0
N A:THR280 4.0 16.8 1.0
N1 A:LVP407 4.1 22.9 0.8
C A:LVP407 4.1 20.9 0.8
C A:TRP276 4.3 18.4 1.0
CB A:TRP276 4.3 19.5 1.0
C A:VAL279 4.4 16.9 1.0
CG2 A:VAL279 4.4 16.7 1.0
CA A:VAL279 4.4 15.5 1.0
CB A:THR280 4.4 21.0 1.0
CA A:THR280 4.5 19.2 1.0
CE2 A:TRP276 4.5 21.5 1.0
CD2 A:TRP276 4.6 21.3 1.0
CA A:PRO197 4.7 17.5 1.0
CD2 A:TYR200 4.7 15.5 1.0
O A:LVP407 4.8 26.0 0.8
CG A:TYR200 4.8 15.2 1.0
CG A:PRO197 4.8 19.6 1.0
C6 A:LVP407 4.9 27.6 0.8
CB A:PRO197 4.9 17.1 1.0
CB A:TYR200 5.0 15.0 1.0

Fluorine binding site 2 out of 2 in 5qps

Go back to Fluorine Binding Sites List in 5qps
Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A


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 -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F408

b:26.4
occ:0.68
F A:LVP408 0.0 26.4 0.7
C3 A:LVP408 1.3 28.9 0.7
C2 A:LVP408 2.3 28.6 0.7
C4 A:LVP408 2.4 30.9 0.7
N A:LVP408 3.0 27.8 0.7
C1 A:LVP408 3.5 63.9 0.7
O4 A:SO4404 3.7 33.4 0.7
C5 A:LVP408 3.7 47.1 0.7
C A:LVP408 4.1 54.2 0.7
N1 A:LVP408 4.3 25.3 0.7
OD2 A:ASP12 4.4 17.9 1.0
O1 A:SO4404 4.4 30.5 0.7
S A:SO4404 4.7 36.4 0.7

Reference:

J.K.Petrick, L.Muenzker, F.Von Delft, W.Jahnke. Pandda Analysis Group Deposition - Fpps Screened Against the Dsi Fragment Library To Be Published.
Page generated: Thu Aug 1 13:21:47 2024

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