Fluorine in PDB 8fyz: Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13)

Protein crystallography data

The structure of Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13), PDB code: 8fyz was solved by E.Rouleau-Turcotte, J.M.Pascal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.94 / 3.40
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 95.881, 95.881, 130.711, 90, 90, 120
R / Rfree (%) 21.9 / 26.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13) (pdb code 8fyz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13), PDB code: 8fyz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8fyz

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Fluorine binding site 1 out of 6 in the Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1104

b:114.3
occ:1.00
 F A:YNQ1104 0.0 114.3 1.0
C19 A:YNQ1104 1.3 127.1 1.0
F1 A:YNQ1104 2.1 134.6 1.0
F2 A:YNQ1104 2.1 100.3 1.0
C18 A:YNQ1104 2.3 149.3 1.0
N4 A:YNQ1104 3.0 180.1 1.0
C16 A:YNQ1104 3.2 139.3 1.0
N6 A:YNQ1104 3.4 103.8 1.0
ND2 A:ASN868 3.7 123.0 1.0
C17 A:YNQ1104 4.2 158.8 1.0
N5 A:YNQ1104 4.4 110.8 1.0
C15 A:YNQ1104 4.6 132.4 1.0
CG A:ASN868 4.7 107.6 1.0
OG A:SER864 4.7 99.7 1.0
CG1 A:ILE872 4.8 73.6 1.0
O A:DMS1101 4.9 103.1 1.0
CB A:ASN868 4.9 103.3 1.0
CD1 A:ILE872 4.9 67.7 1.0

Fluorine binding site 2 out of 6 in 8fyz

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Fluorine binding site 2 out of 6 in the Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1104

b:134.6
occ:1.00
 F1 A:YNQ1104 0.0 134.6 1.0
C19 A:YNQ1104 1.3 127.1 1.0
F2 A:YNQ1104 2.1 100.3 1.0
F A:YNQ1104 2.1 114.3 1.0
C18 A:YNQ1104 2.3 149.3 1.0
N6 A:YNQ1104 2.7 103.8 1.0
CD1 A:ILE872 3.3 67.7 1.0
CG1 A:ILE872 3.4 73.6 1.0
CD2 A:LEU877 3.6 71.9 1.0
N4 A:YNQ1104 3.6 180.1 1.0
N5 A:YNQ1104 4.1 110.8 1.0
NE2 A:HIS862 4.1 71.4 1.0
OG A:SER864 4.2 99.7 1.0
C17 A:YNQ1104 4.5 158.8 1.0
C16 A:YNQ1104 4.5 139.3 1.0
O A:DMS1101 4.6 103.1 1.0
ND2 A:ASN868 4.6 123.0 1.0
CB A:SER864 4.7 78.2 1.0
CB A:ILE872 4.8 54.4 1.0
CG A:LEU877 5.0 52.5 1.0
CE1 A:HIS862 5.0 64.1 1.0
CB A:ASN868 5.0 103.3 1.0

Fluorine binding site 3 out of 6 in 8fyz

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Fluorine binding site 3 out of 6 in the Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1104

b:100.3
occ:1.00
 F2 A:YNQ1104 0.0 100.3 1.0
C19 A:YNQ1104 1.3 127.1 1.0
F1 A:YNQ1104 2.1 134.6 1.0
F A:YNQ1104 2.1 114.3 1.0
C18 A:YNQ1104 2.3 149.3 1.0
O A:DMS1101 2.9 103.1 1.0
N4 A:YNQ1104 3.1 180.1 1.0
N6 A:YNQ1104 3.3 103.8 1.0
C16 A:YNQ1104 3.5 139.3 1.0
O A:ARG878 3.9 60.8 1.0
C17 A:YNQ1104 4.2 158.8 1.0
S A:DMS1101 4.3 84.3 1.0
N5 A:YNQ1104 4.4 110.8 1.0
CD2 A:LEU877 4.4 71.9 1.0
C15 A:YNQ1104 4.4 132.4 1.0
N A:ARG878 4.5 57.8 1.0
C1 A:DMS1101 4.6 76.6 1.0
NE2 A:HIS862 4.7 71.4 1.0
C A:ARG878 4.8 64.6 1.0
CE1 A:HIS862 5.0 64.1 1.0

Fluorine binding site 4 out of 6 in 8fyz

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Fluorine binding site 4 out of 6 in the Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1203

b:109.0
occ:1.00
 F B:YNQ1203 0.0 109.0 1.0
C19 B:YNQ1203 1.3 136.5 1.0
F1 B:YNQ1203 2.1 108.2 1.0
F2 B:YNQ1203 2.1 115.2 1.0
C18 B:YNQ1203 2.3 170.8 1.0
N4 B:YNQ1203 3.1 194.7 1.0
N6 B:YNQ1203 3.4 142.3 1.0
C16 B:YNQ1203 3.4 156.0 1.0
ND2 B:ASN868 3.7 119.1 1.0
C17 B:YNQ1203 4.2 158.1 1.0
N5 B:YNQ1203 4.4 134.8 1.0
C15 B:YNQ1203 4.5 139.5 1.0
CG B:ASN868 4.6 104.4 1.0
CB B:ASN868 4.8 83.6 1.0
CG1 B:ILE872 4.8 74.8 1.0

Fluorine binding site 5 out of 6 in 8fyz

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Fluorine binding site 5 out of 6 in the Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1203

b:108.2
occ:1.00
 F1 B:YNQ1203 0.0 108.2 1.0
C19 B:YNQ1203 1.3 136.5 1.0
F2 B:YNQ1203 2.1 115.2 1.0
F B:YNQ1203 2.1 109.0 1.0
C18 B:YNQ1203 2.3 170.8 1.0
N4 B:YNQ1203 3.0 194.7 1.0
C16 B:YNQ1203 3.3 156.0 1.0
N6 B:YNQ1203 3.4 142.3 1.0
O B:ARG878 3.7 60.3 1.0
C17 B:YNQ1203 4.2 158.1 1.0
C1 B:DMS1201 4.2 85.2 1.0
N B:ARG878 4.3 61.3 1.0
N5 B:YNQ1203 4.4 134.8 1.0
C B:ARG878 4.5 64.0 1.0
CA B:ARG878 4.8 70.6 1.0
C15 B:YNQ1203 4.8 139.5 1.0
C2 B:DMS1201 4.8 104.4 1.0
CB B:ARG878 4.9 72.5 1.0
S B:DMS1201 4.9 110.4 1.0

Fluorine binding site 6 out of 6 in 8fyz

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Fluorine binding site 6 out of 6 in the Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human PARP1 Art Domain Bound to Inhibitor UKTT10 (Compound 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1203

b:115.2
occ:1.00
 F2 B:YNQ1203 0.0 115.2 1.0
C19 B:YNQ1203 1.3 136.5 1.0
F1 B:YNQ1203 2.1 108.2 1.0
F B:YNQ1203 2.1 109.0 1.0
C18 B:YNQ1203 2.3 170.8 1.0
N6 B:YNQ1203 2.7 142.3 1.0
CG1 B:ILE872 3.4 74.8 1.0
N4 B:YNQ1203 3.7 194.7 1.0
CD1 B:ILE872 3.8 66.8 1.0
CD2 B:LEU877 3.9 78.2 1.0
N5 B:YNQ1203 4.1 134.8 1.0
C17 B:YNQ1203 4.5 158.1 1.0
C16 B:YNQ1203 4.5 156.0 1.0
N B:ARG878 4.6 61.3 1.0
CA B:LEU877 4.7 60.0 1.0
CB B:ILE872 4.7 53.6 1.0
O B:GLY876 4.9 56.2 1.0
ND2 B:ASN868 4.9 119.1 1.0

Reference:

E.Rouleau-Turcotte, J.M.Pascal. Novel Modifications of Parp Inhibitor Veliparib Increase PARP1 Binding to Dna Breaks To Be Published.
Page generated: Fri Aug 2 19:33:12 2024

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