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Fluorine in PDB 5qxn: Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826:
3.6.1.3;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826, PDB code: 5qxn was solved by M.Snee, R.Talon, D.Fowley, P.Collins, A.Nelson, C.H.Arrowsmith, C.Bountra, A.Edwards, F.Von-Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.58 / 1.41
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 80.340, 80.340, 139.990, 90.00, 90.00, 120.00
R / Rfree (%) 17.4 / 19

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826 (pdb code 5qxn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826, PDB code: 5qxn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 5qxn

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Fluorine binding site 1 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826


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 ATAD2 in Complex with DF826 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:83.9
occ:0.48
 F17 A:RHG1201 0.0 83.9 0.5
C16 A:RHG1201 1.4 79.9 0.5
F19 A:RHG1201 2.2 82.4 0.5
F18 A:RHG1201 2.3 78.5 0.5
O A:HOH1468 2.5 43.8 0.5
S02 A:RHG1201 2.6 78.1 0.5
O A:HOH1401 2.9 27.6 1.0
C14 A:RHG1201 3.0 64.4 0.5
N04 A:RHG1201 3.1 70.2 0.5
O03 A:RHG1201 3.4 74.9 0.5
C12 A:RHG1201 3.7 57.9 0.5
C13 A:RHG1201 3.7 61.3 0.5
O01 A:RHG1201 3.8 78.0 0.5
C06 A:RHG1201 3.9 63.6 0.5
C05 A:RHG1201 4.1 67.2 0.5
O A:HOH1476 4.2 34.1 1.0
N11 A:RHG1201 4.7 57.5 0.5
O A:HOH1423 4.7 51.9 1.0

Fluorine binding site 2 out of 9 in 5qxn

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Fluorine binding site 2 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826


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 ATAD2 in Complex with DF826 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:78.5
occ:0.48
 F18 A:RHG1201 0.0 78.5 0.5
C16 A:RHG1201 1.4 79.9 0.5
F19 A:RHG1201 2.2 82.4 0.5
F17 A:RHG1201 2.3 83.9 0.5
S02 A:RHG1201 2.6 78.1 0.5
O01 A:RHG1201 2.9 78.0 0.5
N04 A:RHG1201 3.6 70.2 0.5
O03 A:RHG1201 3.8 74.9 0.5
C05 A:RHG1201 4.2 67.2 0.5
C06 A:RHG1201 4.2 63.6 0.5
O A:HOH1468 4.3 43.8 0.5
C14 A:RHG1201 4.3 64.4 0.5
C13 A:RHG1201 4.7 61.3 0.5
O A:HOH1401 4.9 27.6 1.0
C12 A:RHG1201 5.0 57.9 0.5

Fluorine binding site 3 out of 9 in 5qxn

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Fluorine binding site 3 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826


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 ATAD2 in Complex with DF826 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:82.4
occ:0.48
 F19 A:RHG1201 0.0 82.4 0.5
C16 A:RHG1201 1.4 79.9 0.5
F17 A:RHG1201 2.2 83.9 0.5
F18 A:RHG1201 2.2 78.5 0.5
S02 A:RHG1201 2.6 78.1 0.5
O03 A:RHG1201 2.8 74.9 0.5
O A:HOH1476 2.9 34.1 1.0
O01 A:RHG1201 3.3 78.0 0.5
O A:HOH1401 3.4 27.6 1.0
N04 A:RHG1201 4.0 70.2 0.5
O A:HOH1468 4.3 43.8 0.5
C14 A:RHG1201 4.4 64.4 0.5

Fluorine binding site 4 out of 9 in 5qxn

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Fluorine binding site 4 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826


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 -- Crystal Structure of ATAD2 in Complex with DF826 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:64.9
occ:0.30
 F17 A:RHG1202 0.0 64.9 0.3
C16 A:RHG1202 1.4 65.1 0.3
F19 A:RHG1202 2.2 64.6 0.3
F18 A:RHG1202 2.3 60.7 0.3
O A:HOH1444 2.4 37.5 0.3
S02 A:RHG1202 2.6 66.9 0.3
O03 A:RHG1202 3.0 65.9 0.3
N04 A:RHG1202 3.4 63.4 0.3
O A:HOH1496 3.6 36.2 1.0
O01 A:RHG1202 3.8 67.9 0.3
C14 A:RHG1202 4.0 61.7 0.3
O A:ALA1001 4.3 17.2 1.0
O A:HOH1376 4.3 45.4 1.0
O A:HOH1356 4.5 21.0 1.0
C05 A:RHG1202 4.6 62.0 0.3

Fluorine binding site 5 out of 9 in 5qxn

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Fluorine binding site 5 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:60.7
occ:0.30
 F18 A:RHG1202 0.0 60.7 0.3
C16 A:RHG1202 1.4 65.1 0.3
F19 A:RHG1202 2.2 64.6 0.3
F17 A:RHG1202 2.3 64.9 0.3
S02 A:RHG1202 2.6 66.9 0.3
O01 A:RHG1202 2.9 67.9 0.3
O03 A:RHG1202 3.2 65.9 0.3
O A:HOH1376 3.9 45.4 1.0
N04 A:RHG1202 4.1 63.4 0.3
CG2 A:ILE1002 4.5 21.6 1.0
O A:HOH1444 4.5 37.5 0.3
C14 A:RHG1202 4.7 61.7 0.3
O A:HOH1496 4.8 36.2 1.0
O A:ALA1001 4.8 17.2 1.0
CA A:ILE1002 4.8 16.6 1.0

Fluorine binding site 6 out of 9 in 5qxn

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Fluorine binding site 6 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:64.6
occ:0.30
 F19 A:RHG1202 0.0 64.6 0.3
C16 A:RHG1202 1.4 65.1 0.3
F18 A:RHG1202 2.2 60.7 0.3
F17 A:RHG1202 2.2 64.9 0.3
S02 A:RHG1202 2.6 66.9 0.3
O A:ALA1001 2.7 17.2 1.0
C14 A:RHG1202 3.0 61.7 0.3
N04 A:RHG1202 3.1 63.4 0.3
O01 A:RHG1202 3.3 67.9 0.3
C A:ALA1001 3.5 15.4 1.0
O A:HOH1444 3.7 37.5 0.3
CA A:ILE1002 3.8 16.6 1.0
O03 A:RHG1202 3.8 65.9 0.3
N A:ILE1002 4.0 14.8 1.0
CG2 A:ILE1002 4.1 21.6 1.0
O A:HOH1356 4.2 21.0 1.0
O A:HOH1376 4.3 45.4 1.0
O A:HOH1496 4.4 36.2 1.0
CB A:ALA1001 4.4 15.3 1.0
C13 A:RHG1202 4.5 60.7 0.3
CB A:ILE1002 4.5 18.6 1.0
CA A:ALA1001 4.5 12.8 1.0
C05 A:RHG1202 4.6 62.0 0.3
C A:ILE1002 4.8 18.0 1.0
CG2 A:THR1010 4.8 18.5 1.0
O15 A:RHG1202 4.9 61.1 0.3

Fluorine binding site 7 out of 9 in 5qxn

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Fluorine binding site 7 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1203

b:23.0
occ:0.48
 F17 A:RHG1203 0.0 23.0 0.5
C16 A:RHG1203 1.4 23.0 0.5
F18 A:RHG1203 2.3 21.4 0.5
F19 A:RHG1203 2.3 25.1 0.5
S02 A:RHG1203 2.5 22.2 0.5
O01 A:RHG1203 3.0 23.5 0.5
N04 A:RHG1203 3.0 20.2 0.5
C14 A:RHG1203 3.2 19.8 0.5
CG A:PRO1065 3.4 16.2 0.5
O A:HOH1393 3.4 22.2 0.5
O A:GLU1062 3.4 16.2 0.2
CD A:PRO1065 3.5 16.3 0.5
O A:GLU1062 3.6 19.5 0.1
O A:GLU1062 3.6 19.5 0.1
O A:HOH1311 3.7 21.0 0.5
O03 A:RHG1203 3.8 22.6 0.5
O A:TYR1063 3.9 14.7 0.5
C05 A:RHG1203 4.1 20.1 0.5
C A:TYR1063 4.2 15.8 0.5
CA A:TYR1063 4.5 16.2 0.5
C A:GLU1062 4.6 16.0 0.2
C13 A:RHG1203 4.6 19.8 0.5
C A:GLU1062 4.7 17.5 0.1
C A:GLU1062 4.7 17.5 0.1
CB A:PRO1065 4.7 16.8 0.5
N A:PRO1065 4.9 15.5 0.5

Fluorine binding site 8 out of 9 in 5qxn

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Fluorine binding site 8 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1203

b:21.4
occ:0.48
 F18 A:RHG1203 0.0 21.4 0.5
C16 A:RHG1203 1.4 23.0 0.5
F19 A:RHG1203 2.2 25.1 0.5
F17 A:RHG1203 2.3 23.0 0.5
S02 A:RHG1203 2.4 22.2 0.5
N04 A:RHG1203 2.9 20.2 0.5
O03 A:RHG1203 2.9 22.6 0.5
C05 A:RHG1203 3.1 20.1 0.5
CG1 A:VAL1024 3.3 23.3 0.5
O A:TYR1063 3.5 14.7 0.5
CD1 A:TYR1063 3.6 19.0 0.5
CA A:TYR1063 3.6 16.2 0.5
O01 A:RHG1203 3.7 23.5 0.5
CG2 A:VAL1024 3.7 24.2 0.5
O A:GLU1062 3.8 16.2 0.2
C14 A:RHG1203 3.8 19.8 0.5
C A:TYR1063 3.9 15.8 0.5
O A:GLU1062 4.0 19.5 0.1
O A:GLU1062 4.0 19.5 0.1
CE1 A:TYR1063 4.1 19.4 0.5
CB A:VAL1024 4.1 22.8 0.5
CG A:TYR1063 4.2 17.9 0.5
CB A:TYR1063 4.4 17.0 0.5
C06 A:RHG1203 4.5 20.3 0.5
N A:TYR1063 4.6 16.3 0.5
C A:GLU1062 4.6 16.0 0.2
C A:GLU1062 4.7 17.5 0.1
C A:GLU1062 4.7 17.5 0.1
C13 A:RHG1203 4.8 19.8 0.5
O A:HOH1311 4.9 21.0 0.5
CD A:PRO1065 4.9 16.3 0.5

Fluorine binding site 9 out of 9 in 5qxn

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Fluorine binding site 9 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with DF826 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1203

b:25.1
occ:0.48
 F19 A:RHG1203 0.0 25.1 0.5
C16 A:RHG1203 1.3 23.0 0.5
F18 A:RHG1203 2.2 21.4 0.5
F17 A:RHG1203 2.3 23.0 0.5
S02 A:RHG1203 2.5 22.2 0.5
O03 A:RHG1203 3.0 22.6 0.5
O01 A:RHG1203 3.1 23.5 0.5
CG1 A:VAL1024 3.9 23.3 0.5
N04 A:RHG1203 3.9 20.2 0.5
O A:HOH1311 4.2 21.0 0.5
CG2 A:VAL1024 4.2 24.2 0.5
O A:GLU1062 4.4 16.2 0.2
O A:GLU1062 4.6 19.5 0.1
O A:GLU1062 4.6 19.5 0.1
CB A:VAL1024 4.7 22.8 0.5
C14 A:RHG1203 4.8 19.8 0.5
C05 A:RHG1203 4.8 20.1 0.5
O A:HOH1393 4.9 22.2 0.5

Reference:

M.Snee, R.Talon, D.Fowley, P.Collins, A.Nelson, C.H.Arrowsmith, C.Bountra, A.Edwards, F.Von-Delft. Pandda Analysis Group Deposition - Bromodomain of Human ATAD2 Fragment Screening To Be Published.
Page generated: Thu Aug 1 13:30:12 2024

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