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Fluorine in PDB 5qsa: Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778, PDB code: 5qsa was solved by J.A.Newman, A.E.Gavard, L.Sherestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.71 / 1.55
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 99.425, 99.425, 100.913, 90.00, 90.00, 120.00
R / Rfree (%) 21 / 24.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778 (pdb code 5qsa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778, PDB code: 5qsa:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5qsa

Go back to Fluorine Binding Sites List in 5qsa
Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778


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 Human Brachyury G177D Variant in Complex with Z2856434778 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:26.7
occ:0.54
F A:K2P301 0.0 26.7 0.5
C7 A:K2P301 1.3 27.0 0.5
F1 A:K2P301 2.2 28.4 0.5
F2 A:K2P301 2.2 28.6 0.5
O2 A:K2P301 2.2 24.8 0.5
O A:GLY81 3.0 22.7 1.0
C6 A:K2P301 3.5 23.3 0.5
CB A:LEU42 3.8 24.0 1.0
CA A:LEU82 3.9 20.7 1.0
C A:GLY81 3.9 22.6 1.0
CD2 A:LEU82 3.9 21.2 1.0
CD1 A:LEU42 4.1 25.3 1.0
C5 A:K2P301 4.2 22.5 0.5
N A:LEU82 4.2 20.9 1.0
O A:K2P301 4.2 20.4 0.5
CG A:LEU42 4.3 24.7 1.0
CD2 A:LEU42 4.3 27.5 1.0
C1 A:K2P301 4.4 21.6 0.5
CA A:LEU42 4.5 25.0 1.0
C A:K2P301 4.6 22.6 0.5
OH A:TYR88 4.7 21.4 1.0
C A:LEU82 4.7 20.6 1.0
N A:ASP83 4.8 20.5 1.0
N A:LEU42 4.8 25.8 1.0
CB A:LEU82 4.8 21.6 1.0
CG A:LEU82 4.8 20.9 1.0

Fluorine binding site 2 out of 3 in 5qsa

Go back to Fluorine Binding Sites List in 5qsa
Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778


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 Human Brachyury G177D Variant in Complex with Z2856434778 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:28.4
occ:0.54
F1 A:K2P301 0.0 28.4 0.5
C7 A:K2P301 1.4 27.0 0.5
F2 A:K2P301 2.1 28.6 0.5
F A:K2P301 2.2 26.7 0.5
O2 A:K2P301 2.2 24.8 0.5
C6 A:K2P301 2.8 23.3 0.5
C A:K2P301 3.1 22.6 0.5
C1 A:K2P301 3.2 21.6 0.5
O A:K2P301 3.2 20.4 0.5
O1 A:K2P301 3.6 21.9 0.5
C5 A:K2P301 3.9 22.5 0.5
CE A:MET181 4.3 28.5 0.5
C2 A:K2P301 4.4 21.3 0.5
O A:GLY81 4.8 22.7 1.0
C4 A:K2P301 4.9 22.1 0.5
OH A:TYR88 5.0 21.4 1.0

Fluorine binding site 3 out of 3 in 5qsa

Go back to Fluorine Binding Sites List in 5qsa
Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:28.6
occ:0.54
F2 A:K2P301 0.0 28.6 0.5
C7 A:K2P301 1.3 27.0 0.5
F1 A:K2P301 2.1 28.4 0.5
F A:K2P301 2.2 26.7 0.5
O2 A:K2P301 2.3 24.8 0.5
C6 A:K2P301 2.7 23.3 0.5
C5 A:K2P301 2.9 22.5 0.5
CD2 A:LEU42 3.3 27.5 1.0
C1 A:K2P301 3.7 21.6 0.5
CB A:LEU42 3.8 24.0 1.0
CG A:LEU42 4.0 24.7 1.0
C4 A:K2P301 4.0 22.1 0.5
CE A:MET181 4.1 28.5 0.5
CG2 A:THR183 4.2 21.1 0.5
C A:K2P301 4.4 22.6 0.5
CD1 A:LEU42 4.4 25.3 1.0
C2 A:K2P301 4.7 21.3 0.5
O A:K2P301 4.7 20.4 0.5
CD2 A:LEU82 4.7 21.2 1.0
C3 A:K2P301 4.8 21.4 0.5

Reference:

J.A.Newman, A.E.Gavard, L.Sherestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi. Pandda Analysis Group Deposition To Be Published.
Page generated: Sun Dec 13 12:32:19 2020

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