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Fluorine in PDB 4und: Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib

Enzymatic activity of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib

All present enzymatic activity of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib:
2.4.2.30;

Protein crystallography data

The structure of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib, PDB code: 4und was solved by T.Karlberg, A.G.Thorsell, T.Ekblad, M.Klepsch, A.F.Pinto, L.Tresaugues, M.Moche, H.Schuler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.27 / 2.20
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 103.455, 103.455, 168.539, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 24.6

Other elements in 4und:

The structure of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib (pdb code 4und). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib, PDB code: 4und:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4und

Go back to Fluorine Binding Sites List in 4und
Fluorine binding site 1 out of 4 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2011

b:40.2
occ:1.00
 F2 A:2YQ2011 0.0 40.2 1.0
C14 A:2YQ2011 1.9 40.8 1.0
OE2 A:GLU763 2.4 43.8 1.0
C13 A:2YQ2011 2.8 36.7 1.0
C15 A:2YQ2011 2.9 34.9 1.0
CD A:GLU763 3.6 39.9 1.0
CG A:GLU763 4.0 36.5 1.0
OE1 A:GLN759 4.1 43.1 1.0
C12 A:2YQ2011 4.1 40.8 1.0
C16 A:2YQ2011 4.2 33.2 1.0
O A:GLY888 4.3 46.2 1.0
CZ A:TYR889 4.4 47.0 1.0
CG A:GLN759 4.5 36.4 1.0
CE1 A:TYR889 4.5 44.9 1.0
CE2 A:TYR889 4.6 44.9 1.0
CD A:GLN759 4.6 39.3 1.0
C11 A:2YQ2011 4.6 38.4 1.0
C A:GLY888 4.6 43.3 1.0
OE1 A:GLU763 4.7 41.6 1.0
O A:THR887 4.7 45.0 1.0
O A:HOH3043 4.7 37.3 1.0
OH A:TYR889 4.8 49.1 1.0
CD1 A:TYR889 4.8 43.7 1.0
CD2 A:TYR889 4.8 44.9 1.0
O A:HOH3026 4.8 47.0 1.0
CG A:TYR889 4.9 44.5 1.0

Fluorine binding site 2 out of 4 in 4und

Go back to Fluorine Binding Sites List in 4und
Fluorine binding site 2 out of 4 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2011

b:44.5
occ:1.00
 F1 A:2YQ2011 0.0 44.5 1.0
C9 A:2YQ2011 1.5 52.8 1.0
C10 A:2YQ2011 2.4 44.5 1.0
C8 A:2YQ2011 2.6 48.9 1.0
CG A:LYS903 3.3 47.6 1.0
CB A:ALA898 3.4 39.1 1.0
O A:PHE897 3.5 38.0 1.0
CE A:LYS903 3.7 47.5 1.0
C A:PHE897 3.7 38.1 1.0
C1 A:2YQ2011 3.7 41.9 1.0
CA A:ALA898 3.8 39.6 1.0
N A:ALA898 3.8 38.1 1.0
C7 A:2YQ2011 3.8 49.5 1.0
CG A:GLU988 3.9 44.8 1.0
CB A:GLU988 3.9 43.6 1.0
CD A:LYS903 4.1 47.3 1.0
O A:ASN987 4.2 45.0 1.0
C2 A:2YQ2011 4.3 46.6 1.0
CA A:GLU988 4.3 44.4 1.0
CD A:GLU988 4.3 44.3 1.0
CB A:LYS903 4.5 47.1 1.0
CE2 A:TYR907 4.5 39.2 1.0
OE2 A:GLU988 4.6 46.7 1.0
CA A:PHE897 4.7 36.1 1.0
N A:PHE897 4.7 36.5 1.0
C4 A:2YQ2011 4.8 39.4 1.0
OE1 A:GLU988 4.9 45.4 1.0
NZ A:LYS903 4.9 48.3 1.0
OG A:SER904 4.9 36.9 1.0
O A:2YQ2011 4.9 40.5 1.0
N3 A:2YQ2011 4.9 49.7 1.0

Fluorine binding site 3 out of 4 in 4und

Go back to Fluorine Binding Sites List in 4und
Fluorine binding site 3 out of 4 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2011

b:61.0
occ:1.00
 F2 B:2YQ2011 0.0 61.0 1.0
C14 B:2YQ2011 1.7 79.3 1.0
C13 B:2YQ2011 2.6 77.4 1.0
C15 B:2YQ2011 2.7 76.3 1.0
OE1 B:GLU763 2.8 74.8 1.0
O B:GLY888 3.2 81.7 1.0
OE2 B:GLU763 3.3 71.1 1.0
CD B:GLU763 3.3 68.2 1.0
OE1 B:GLN759 3.6 80.1 1.0
C12 B:2YQ2011 3.9 81.5 1.0
C16 B:2YQ2011 4.0 79.3 1.0
C B:GLY888 4.1 83.6 1.0
CA B:GLY888 4.1 84.9 1.0
CG B:GLN759 4.2 72.0 1.0
CD B:GLN759 4.3 78.0 1.0
OD2 B:ASP766 4.5 52.9 1.0
C11 B:2YQ2011 4.5 81.0 1.0
CG B:GLU763 4.7 63.0 1.0
CZ B:TYR889 4.9 78.1 1.0
CE2 B:TYR889 5.0 77.7 1.0

Fluorine binding site 4 out of 4 in 4und

Go back to Fluorine Binding Sites List in 4und
Fluorine binding site 4 out of 4 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2011

b:81.3
occ:1.00
 F1 B:2YQ2011 0.0 81.3 1.0
C9 B:2YQ2011 1.4 81.9 1.0
C10 B:2YQ2011 2.4 74.8 1.0
C8 B:2YQ2011 2.5 74.8 1.0
CG B:LYS903 3.2 65.4 1.0
CE B:LYS903 3.4 72.6 1.0
C1 B:2YQ2011 3.7 70.3 1.0
CB B:ALA898 3.7 47.7 1.0
C7 B:2YQ2011 3.7 74.1 1.0
O B:PHE897 3.9 54.5 1.0
CD B:LYS903 3.9 69.3 1.0
CG B:GLU988 3.9 67.7 1.0
CB B:GLU988 4.0 66.5 1.0
C B:PHE897 4.1 50.0 1.0
CA B:ALA898 4.1 50.2 1.0
N B:ALA898 4.2 48.8 1.0
C2 B:2YQ2011 4.2 75.0 1.0
CD B:GLU988 4.2 67.7 1.0
CE2 B:TYR907 4.2 56.0 1.0
O B:ASN987 4.4 61.0 1.0
OE2 B:GLU988 4.5 66.6 1.0
CB B:LYS903 4.5 61.1 1.0
CA B:GLU988 4.5 63.8 1.0
NZ B:LYS903 4.6 75.0 1.0
OH B:TYR907 4.7 61.2 1.0
OE1 B:GLU988 4.7 68.0 1.0
C4 B:2YQ2011 4.8 58.8 1.0
N3 B:2YQ2011 4.9 77.4 1.0
CZ B:TYR907 4.9 58.2 1.0
N B:PHE897 5.0 51.6 1.0
CA B:PHE897 5.0 50.2 1.0
O B:2YQ2011 5.0 53.2 1.0

Reference:

A.G.Thorsell, T.Ekblad, T.Karlberg, M.Low, A.F.Pinto, L.Tresaugues, M.Moche, M.S.Cohen, H.Schuler. Structural Basis For Potency and Promiscuity in Poly(Adp-Ribose) Polymerase (Parp) and Tankyrase Inhibitors. J. Med. Chem. V. 60 1262 2017.
ISSN: ISSN 1520-4804
PubMed: 28001384
DOI: 10.1021/ACS.JMEDCHEM.6B00990
Page generated: Thu Aug 1 06:08:43 2024

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