Atomistry » Fluorine » PDB 5qc0-5qor » 5qh3
Atomistry »
  Fluorine »
    PDB 5qc0-5qor »
      5qh3 »

Fluorine in PDB 5qh3: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191

Protein crystallography data

The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191, PDB code: 5qh3 was solved by T.Krojer, R.Talon, M.Fairhead, L.Diaz Saez, A.R.Bradley, A.Aimon, P.Collins, J.Brandao-Neto, A.Douangamath, G.F.Ruda, T.Szommer, V.Srikannathasan, J.Elkins, J.Spencer, N.London, A.Nelson, P.E.Brennan, K.Huber, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 107.59 / 1.65
Space group P 3 2 1
Cell size a, b, c (Å), α, β, γ (°) 123.965, 123.965, 40.854, 90.00, 90.00, 120.00
R / Rfree (%) 19.6 / 20.5

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 NUDT7 in Complex with NUOOA000191 (pdb code 5qh3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191, PDB code: 5qh3:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5qh3

Go back to Fluorine Binding Sites List in 5qh3
Fluorine binding site 1 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191


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 NUDT7 in Complex with NUOOA000191 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:35.9
occ:0.50
F1 A:H4G305 0.0 35.9 0.5
C13 A:H4G305 1.3 35.5 0.5
C8 A:H4G305 2.3 34.6 0.5
C12 A:H4G305 2.3 35.9 0.5
C1 A:H4G305 2.8 33.2 0.5
N A:GLY77 3.2 22.2 1.0
CA A:GLY77 3.2 22.6 1.0
O1 A:H4G305 3.2 34.4 0.5
C2 A:H4G305 3.4 33.6 0.5
CD2 A:TYR41 3.4 26.4 1.0
O A:HOH417 3.6 59.5 1.0
C11 A:H4G305 3.6 38.6 0.5
C9 A:H4G305 3.6 36.5 0.5
C A:GLY76 3.7 22.4 1.0
C A:GLY77 3.7 21.1 1.0
CB A:TYR41 3.8 23.8 1.0
O A:GLY77 4.0 21.6 1.0
CG A:TYR41 4.0 25.1 1.0
O A:SER42 4.1 21.6 1.0
O A:GLY76 4.1 22.4 1.0
C10 A:H4G305 4.1 37.6 0.5
CG1 A:VAL43 4.3 22.9 1.0
CE2 A:TYR41 4.4 28.9 1.0
CA A:GLY76 4.5 21.7 1.0
N A:LYS78 4.5 21.8 1.0
N1 A:H4G305 4.6 30.4 0.5
NH1 A:ARG67 4.6 87.3 1.0
F2 A:H4G305 4.7 39.6 0.5
NH2 A:ARG67 4.8 89.1 1.0
C A:SER42 4.9 21.2 1.0
N A:SER42 4.9 20.2 1.0
CA A:TYR41 4.9 22.2 1.0

Fluorine binding site 2 out of 4 in 5qh3

Go back to Fluorine Binding Sites List in 5qh3
Fluorine binding site 2 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191


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 NUDT7 in Complex with NUOOA000191 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:39.6
occ:0.50
F2 A:H4G305 0.0 39.6 0.5
C11 A:H4G305 1.4 38.6 0.5
C10 A:H4G305 2.3 37.6 0.5
C12 A:H4G305 2.3 35.9 0.5
CD1 A:ILE122 3.1 31.9 1.0
O A:HOH556 3.4 56.4 1.0
C13 A:H4G305 3.6 35.5 0.5
C9 A:H4G305 3.6 36.5 0.5
O A:HOH542 3.7 62.1 1.0
CD1 A:ILE116 3.9 43.9 1.0
NH2 A:ARG67 4.0 89.1 1.0
CG1 A:ILE122 4.1 27.8 1.0
C8 A:H4G305 4.1 34.6 0.5
CZ A:ARG67 4.2 88.8 1.0
O A:HOH553 4.3 49.4 1.0
NE A:ARG67 4.5 86.8 1.0
NH1 A:ARG67 4.5 87.3 1.0
F1 A:H4G305 4.7 35.9 0.5
CE A:MET192 4.8 32.0 1.0

Fluorine binding site 3 out of 4 in 5qh3

Go back to Fluorine Binding Sites List in 5qh3
Fluorine binding site 3 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191


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 of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:58.0
occ:0.48
F1 A:H4G306 0.0 58.0 0.5
C13 A:H4G306 1.4 49.2 0.5
C12 A:H4G306 2.3 45.0 0.5
C8 A:H4G306 2.4 46.6 0.5
O A:HOH487 2.6 32.6 1.0
ND2 A:ASN180 2.6 32.6 1.0
C1 A:H4G306 2.8 45.2 0.5
O A:HOH452 3.0 41.4 1.0
C11 A:H4G306 3.6 49.5 0.5
C9 A:H4G306 3.6 44.9 0.5
CG A:ASN180 3.9 28.8 1.0
C2 A:H4G306 4.0 41.6 0.5
C10 A:H4G306 4.1 48.5 0.5
O1 A:H4G306 4.2 43.8 0.5
CB A:PHE146 4.4 25.3 1.0
OD2 A:ASP183 4.5 33.9 1.0
OD1 A:ASN180 4.6 31.6 1.0
F2 A:H4G306 4.7 50.7 0.5
CA A:PHE146 4.8 23.2 1.0
OH A:TYR187 4.8 30.4 1.0
O A:VAL145 4.9 28.0 1.0
CB A:ASN180 4.9 28.4 1.0

Fluorine binding site 4 out of 4 in 5qh3

Go back to Fluorine Binding Sites List in 5qh3
Fluorine binding site 4 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:50.7
occ:0.48
F2 A:H4G306 0.0 50.7 0.5
C11 A:H4G306 1.4 49.5 0.5
C12 A:H4G306 2.3 45.0 0.5
C10 A:H4G306 2.3 48.5 0.5
OE1 A:GLU182 3.3 50.5 1.0
CB A:GLU182 3.5 40.9 1.0
CD A:GLU182 3.5 53.5 1.0
C13 A:H4G306 3.6 49.2 0.5
C9 A:H4G306 3.6 44.9 0.5
OE2 A:GLU182 3.9 64.6 1.0
CG A:GLU182 4.0 44.6 1.0
C8 A:H4G306 4.1 46.6 0.5
F1 A:H4G306 4.7 58.0 0.5
CA A:GLU182 4.7 34.2 1.0
C A:GLU182 4.8 32.0 1.0
O A:GLU182 4.9 29.2 1.0

Reference:

T.Krojer, R.Talon, M.Fairhead, L.Diaz Saez, A.R.Bradley, A.Aimon, P.Collins, J.Brandao-Neto, A.Douangamath, G.F.Ruda, T.Szommer, V.Srikannathasan, J.Elkins, J.Spencer, N.London, A.Nelson, P.E.Brennan, K.Huber, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft. Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) To Be Published.
Page generated: Sun Dec 13 12:31:51 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