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Fluorine in PDB 5s91: Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative, PDB code: 5s91 was solved by H.Grosjean, A.Aimon, S.Hassel-Hart, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, P.C.Biggin, J.Spencer, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.94 / 1.29
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 81.299, 26.852, 55.669, 90, 100.93, 90
R / Rfree (%) 18.2 / 21.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative (pdb code 5s91). 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 Phip in Complex with Z198194396 Synthetic Derivative, PDB code: 5s91:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5s91

Go back to Fluorine Binding Sites List in 5s91
Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative


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 Phip in Complex with Z198194396 Synthetic Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1501

b:20.1
occ:0.49
F A:Y1S1501 0.0 20.1 0.5
C2 A:Y1S1501 1.3 18.7 0.5
F2 A:Y1S1501 2.1 19.8 0.5
F1 A:Y1S1501 2.1 21.6 0.5
C1 A:Y1S1501 2.3 17.8 0.5
N A:Y1S1501 3.6 15.6 0.5
O A:HOH1702 3.9 32.1 1.0
O A:HOH1613 3.9 41.8 1.0
O A:PRO1344 4.0 16.6 0.5
O A:HOH1630 4.2 18.1 0.5
O A:Y1S1501 4.4 15.0 0.5
C A:Y1S1501 4.5 14.8 0.5
CB A:GLN1343 4.5 17.9 0.5
O A:GLN1343 4.6 15.2 0.5
O A:HOH1717 4.8 16.2 0.5
O A:PRO1340 4.8 14.8 0.5
C A:GLN1343 4.9 15.5 0.5

Fluorine binding site 2 out of 3 in 5s91

Go back to Fluorine Binding Sites List in 5s91
Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative


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 Phip in Complex with Z198194396 Synthetic Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1501

b:21.6
occ:0.49
F1 A:Y1S1501 0.0 21.6 0.5
C2 A:Y1S1501 1.3 18.7 0.5
F2 A:Y1S1501 2.1 19.8 0.5
F A:Y1S1501 2.1 20.1 0.5
C1 A:Y1S1501 2.3 17.8 0.5
N A:Y1S1501 2.8 15.6 0.5
O A:PRO1340 3.1 14.8 0.5
CA A:PRO1340 3.2 15.7 0.5
O A:HOH1702 3.3 32.1 1.0
C A:PRO1340 3.4 15.3 0.5
O A:GLU1339 3.5 17.3 0.5
C A:Y1S1501 3.9 14.8 0.5
N A:PRO1340 4.1 16.6 0.5
C A:GLU1339 4.1 17.6 0.5
O A:Y1S1501 4.3 15.0 0.5
CB A:PRO1340 4.3 16.2 0.5
N A:PHE1341 4.5 15.2 0.5
O A:GLN1343 4.6 15.2 0.5
N1 A:Y1S1501 4.9 13.8 0.5
N A:GLN1343 4.9 15.6 0.5
N A:ARG1342 5.0 14.5 0.5

Fluorine binding site 3 out of 3 in 5s91

Go back to Fluorine Binding Sites List in 5s91
Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative


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 Phip in Complex with Z198194396 Synthetic Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1501

b:19.8
occ:0.49
F2 A:Y1S1501 0.0 19.8 0.5
C2 A:Y1S1501 1.3 18.7 0.5
F1 A:Y1S1501 2.1 21.6 0.5
F A:Y1S1501 2.1 20.1 0.5
C1 A:Y1S1501 2.3 17.8 0.5
N A:Y1S1501 2.9 15.6 0.5
O A:Y1S1501 3.0 15.0 0.5
O A:HOH1717 3.2 16.2 0.5
C A:Y1S1501 3.2 14.8 0.5
O A:HOH1630 3.5 18.1 0.5
O A:HOH1604 3.5 35.8 1.0
N1 A:Y1S1501 4.4 13.8 0.5
O A:PRO1340 4.5 14.8 0.5
CA A:PRO1340 4.6 15.7 0.5
OE1 A:GLU1349 4.6 26.7 0.5
O A:HOH1702 4.9 32.1 1.0

Reference:

H.Grosjean, A.Aimon, S.Hart, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, P.C.Biggin, J.Spencer, F.Von Delft. Crystal Structures of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Space Group C2 Soaked with Crude Reaction Mixtures To Be Published.
Page generated: Wed Mar 3 13:18:20 2021

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