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Fluorine in PDB 8hlr: Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162)

Protein crystallography data

The structure of Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162), PDB code: 8hlr was solved by X.Y.Wang, J.Zhou, B.L.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.79 / 2.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.814, 92.746, 164.026, 90, 90, 90
R / Rfree (%) 23.7 / 28.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) (pdb code 8hlr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162), PDB code: 8hlr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8hlr

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Fluorine binding site 1 out of 8 in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:45.9
occ:1.00
 F01 A:25I1101 0.0 45.9 1.0
C15 A:25I1101 1.3 45.8 1.0
F03 A:25I1101 2.1 45.6 1.0
F02 A:25I1101 2.1 45.4 1.0
C14 A:25I1101 2.3 45.8 1.0
N04 A:25I1101 2.9 47.4 1.0
N03 A:25I1101 3.3 45.6 1.0
OD2 A:ASP770 3.5 43.0 1.0
O A:ASP766 3.8 41.8 1.0
NH2 A:ARG878 3.8 41.6 1.0
CG A:ASP770 4.0 41.6 1.0
N02 A:25I1101 4.0 48.1 1.0
CD2 A:LEU769 4.1 40.0 1.0
CZ A:ARG878 4.1 41.9 1.0
OD1 A:ASP770 4.2 42.3 1.0
C13 A:25I1101 4.2 46.5 1.0
CB A:LEU769 4.3 38.8 1.0
NE A:ARG878 4.3 42.6 1.0
CG A:LEU769 4.6 38.8 1.0
C A:ASP766 4.7 41.0 1.0
NH1 A:ARG878 4.7 38.1 1.0
N A:ASP770 4.8 40.1 1.0
CA A:ASP766 4.9 42.0 1.0
CB A:ARG878 4.9 39.1 1.0
CB A:ASP770 4.9 39.4 1.0

Fluorine binding site 2 out of 8 in 8hlr

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Fluorine binding site 2 out of 8 in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:45.4
occ:1.00
 F02 A:25I1101 0.0 45.4 1.0
C15 A:25I1101 1.3 45.8 1.0
F03 A:25I1101 2.1 45.6 1.0
F01 A:25I1101 2.1 45.9 1.0
C14 A:25I1101 2.3 45.8 1.0
N03 A:25I1101 2.7 45.6 1.0
CB A:ARG878 3.3 39.1 1.0
N04 A:25I1101 3.5 47.4 1.0
O A:ILE879 3.8 45.0 1.0
NE A:ARG878 3.9 42.6 1.0
C A:ARG878 4.0 41.5 1.0
C13 A:25I1101 4.0 46.5 1.0
C A:ILE879 4.0 45.8 1.0
CZ A:ARG878 4.1 41.9 1.0
N A:ILE879 4.1 42.4 1.0
CA A:ARG878 4.2 38.3 1.0
CD A:ARG878 4.2 41.1 1.0
O A:ARG878 4.3 42.7 1.0
CG A:ARG878 4.3 39.7 1.0
N02 A:25I1101 4.3 48.1 1.0
N A:ALA880 4.3 45.7 1.0
NH2 A:ARG878 4.5 41.6 1.0
CA A:ALA880 4.5 45.6 1.0
CD2 A:LEU769 4.5 40.0 1.0
NH1 A:ARG878 4.5 38.1 1.0
CA A:ILE879 4.6 44.6 1.0
N A:ARG878 4.8 36.8 1.0
CD A:PRO881 5.0 45.0 1.0

Fluorine binding site 3 out of 8 in 8hlr

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Fluorine binding site 3 out of 8 in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:45.6
occ:1.00
 F03 A:25I1101 0.0 45.6 1.0
C15 A:25I1101 1.3 45.8 1.0
F01 A:25I1101 2.1 45.9 1.0
F02 A:25I1101 2.1 45.4 1.0
C14 A:25I1101 2.3 45.8 1.0
N04 A:25I1101 2.8 47.4 1.0
N03 A:25I1101 3.5 45.6 1.0
CD2 A:LEU769 3.6 40.0 1.0
OD1 A:ASP766 3.8 46.8 1.0
CD A:PRO881 3.9 45.0 1.0
N02 A:25I1101 4.0 48.1 1.0
CA A:ALA880 4.0 45.6 1.0
C13 A:25I1101 4.3 46.5 1.0
OH A:TYR710 4.3 42.6 1.0
N A:ALA880 4.4 45.7 1.0
CG A:ASP766 4.5 46.0 1.0
CB A:LEU769 4.6 38.8 1.0
O A:ASP766 4.6 41.8 1.0
CA A:ASP766 4.6 42.0 1.0
O A:ILE879 4.6 45.0 1.0
CG A:LEU769 4.7 38.8 1.0
CB A:ALA880 4.7 45.6 1.0
C A:ILE879 4.7 45.8 1.0
O4 A:SO41107 4.8 50.0 1.0
N A:PRO881 4.8 44.9 1.0
CB A:ASP766 4.8 44.0 1.0
C A:ALA880 4.9 45.2 1.0

Fluorine binding site 4 out of 8 in 8hlr

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Fluorine binding site 4 out of 8 in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:42.2
occ:1.00
 F04 A:25I1101 0.0 42.2 1.0
C16 A:25I1101 1.3 40.7 1.0
O1 A:SO41107 2.3 46.3 1.0
C17 A:25I1101 2.3 38.8 1.0
C08 A:25I1101 2.3 40.2 1.0
C09 A:25I1101 2.8 42.3 1.0
O A:GLY894 2.9 40.7 1.0
C11 A:25I1101 3.0 46.2 1.0
N01 A:25I1101 3.0 46.0 1.0
CD1 A:TYR896 3.2 37.6 1.0
CE1 A:TYR896 3.3 38.3 1.0
S A:SO41107 3.4 57.7 1.0
O3 A:SO41107 3.6 47.6 1.0
CD2 A:TYR889 3.6 46.7 1.0
C18 A:25I1101 3.6 37.1 1.0
O02 A:25I1101 3.6 40.2 1.0
C07 A:25I1101 3.6 38.6 1.0
O4 A:SO41107 3.9 50.0 1.0
CG A:TYR896 4.0 37.3 1.0
CE2 A:TYR889 4.0 46.8 1.0
C06 A:25I1101 4.1 36.9 1.0
CZ A:TYR896 4.1 39.2 1.0
C A:GLY894 4.1 39.5 1.0
C10 A:25I1101 4.2 45.8 1.0
CG A:TYR889 4.5 45.3 1.0
N A:GLY894 4.5 42.0 1.0
C12 A:25I1101 4.5 46.7 1.0
O2 A:SO41107 4.5 47.5 1.0
CD2 A:TYR896 4.7 37.2 1.0
CB A:TYR896 4.7 36.5 1.0
O A:GLY892 4.7 41.6 1.0
CE2 A:TYR896 4.7 37.7 1.0
N A:TYR896 4.7 36.5 1.0
OH A:TYR896 4.8 39.1 1.0
CB A:TYR889 4.8 44.0 1.0

Fluorine binding site 5 out of 8 in 8hlr

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Fluorine binding site 5 out of 8 in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:50.5
occ:1.00
 F01 B:25I1101 0.0 50.5 1.0
C15 B:25I1101 1.3 50.0 1.0
F02 B:25I1101 2.1 50.1 1.0
F03 B:25I1101 2.1 48.0 1.0
NH1 B:ARG878 2.3 49.8 1.0
C14 B:25I1101 2.3 50.4 1.0
N03 B:25I1101 2.9 50.0 1.0
N04 B:25I1101 3.3 50.9 1.0
CZ B:ARG878 3.5 50.0 1.0
CD2 B:LEU769 3.9 45.0 1.0
C13 B:25I1101 4.0 50.4 1.0
OD1 B:ASP770 4.1 49.0 1.0
NH2 B:ARG878 4.1 49.2 1.0
N02 B:25I1101 4.2 50.7 1.0
O B:ASP766 4.3 47.8 1.0
CD1 B:LEU769 4.4 45.5 1.0
CB B:LEU769 4.4 44.2 1.0
CG B:ASP770 4.5 49.5 1.0
CG B:LEU769 4.5 44.1 1.0
NE B:ARG878 4.6 49.1 1.0
OD2 B:ASP770 4.6 49.7 1.0
CB B:ARG878 4.8 46.7 1.0
CD B:ARG878 4.8 48.3 1.0

Fluorine binding site 6 out of 8 in 8hlr

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Fluorine binding site 6 out of 8 in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:50.1
occ:1.00
 F02 B:25I1101 0.0 50.1 1.0
C15 B:25I1101 1.3 50.0 1.0
F01 B:25I1101 2.1 50.5 1.0
F03 B:25I1101 2.1 48.0 1.0
C14 B:25I1101 2.3 50.4 1.0
N03 B:25I1101 3.0 50.0 1.0
NH1 B:ARG878 3.1 49.8 1.0
N04 B:25I1101 3.4 50.9 1.0
O B:ILE879 3.4 47.2 1.0
C B:ILE879 3.8 47.6 1.0
CB B:ARG878 3.8 46.7 1.0
CA B:ALA880 3.9 46.2 1.0
N B:ALA880 4.0 47.3 1.0
C13 B:25I1101 4.1 50.4 1.0
CD B:PRO881 4.1 42.3 1.0
N02 B:25I1101 4.3 50.7 1.0
C B:ARG878 4.3 47.6 1.0
CZ B:ARG878 4.4 50.0 1.0
N B:ILE879 4.4 47.2 1.0
O B:ARG878 4.5 48.2 1.0
CD1 B:LEU769 4.5 45.5 1.0
C B:ALA880 4.6 44.1 1.0
N B:PRO881 4.6 42.2 1.0
CA B:ILE879 4.7 47.6 1.0
CA B:ARG878 4.7 47.3 1.0
CD2 B:LEU769 4.7 45.0 1.0
CD B:ARG878 4.7 48.3 1.0
CG B:ARG878 4.9 46.6 1.0
NE B:ARG878 5.0 49.1 1.0

Fluorine binding site 7 out of 8 in 8hlr

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Fluorine binding site 7 out of 8 in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:48.0
occ:1.00
 F03 B:25I1101 0.0 48.0 1.0
C15 B:25I1101 1.3 50.0 1.0
F02 B:25I1101 2.1 50.1 1.0
F01 B:25I1101 2.1 50.5 1.0
C14 B:25I1101 2.3 50.4 1.0
N04 B:25I1101 2.7 50.9 1.0
CD1 B:LEU769 3.2 45.5 1.0
N03 B:25I1101 3.6 50.0 1.0
CD B:PRO881 3.7 42.3 1.0
CG B:LEU769 3.9 44.1 1.0
N02 B:25I1101 3.9 50.7 1.0
CB B:LEU769 4.0 44.2 1.0
CD2 B:LEU769 4.0 45.0 1.0
OH B:TYR710 4.1 45.9 1.0
CA B:ALA880 4.2 46.2 1.0
CA B:ASP766 4.3 48.0 1.0
NH1 B:ARG878 4.3 49.8 1.0
C13 B:25I1101 4.4 50.4 1.0
OD1 B:ASP766 4.4 50.5 1.0
CB B:ASP766 4.5 47.8 1.0
O B:ASP766 4.5 47.8 1.0
N B:PRO881 4.7 42.2 1.0
CB B:ALA880 4.8 46.0 1.0
CG B:PRO881 4.8 43.8 1.0
N B:ALA880 4.8 47.3 1.0
C B:ASP766 4.9 48.1 1.0
O B:ILE879 4.9 47.2 1.0
CG B:ASP766 4.9 49.4 1.0
CZ B:TYR710 5.0 44.7 1.0
C B:ALA880 5.0 44.1 1.0

Fluorine binding site 8 out of 8 in 8hlr

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Fluorine binding site 8 out of 8 in the Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:47.2
occ:1.00
 F04 B:25I1101 0.0 47.2 1.0
C16 B:25I1101 1.3 47.9 1.0
O2 B:SO41107 2.2 51.0 1.0
C08 B:25I1101 2.3 47.4 1.0
C17 B:25I1101 2.3 47.4 1.0
O1 B:SO41107 2.5 52.0 1.0
S B:SO41107 2.6 59.3 1.0
C09 B:25I1101 2.7 47.7 1.0
O4 B:SO41107 2.9 51.4 1.0
CE1 B:TYR896 3.2 48.2 1.0
N01 B:25I1101 3.2 49.6 1.0
CD1 B:TYR896 3.2 47.2 1.0
O02 B:25I1101 3.3 46.7 1.0
C11 B:25I1101 3.5 50.0 1.0
C18 B:25I1101 3.6 46.5 1.0
C12 B:25I1101 3.6 49.4 1.0
C07 B:25I1101 3.6 47.0 1.0
O B:GLY894 3.7 47.9 1.0
CD1 B:TYR889 4.0 47.4 1.0
O3 B:SO41107 4.0 50.1 1.0
C06 B:25I1101 4.1 46.6 1.0
CZ B:TYR896 4.2 47.7 1.0
C10 B:25I1101 4.3 48.5 1.0
CG B:TYR896 4.3 47.3 1.0
CE1 B:TYR889 4.3 47.4 1.0
CG B:TYR889 4.4 47.4 1.0
C B:GLY894 4.5 46.9 1.0
N02 B:25I1101 4.6 50.7 1.0
N B:GLY894 4.6 47.8 1.0
CB B:TYR889 4.8 48.1 1.0
OH B:TYR896 4.8 47.6 1.0
O B:GLY892 4.8 47.6 1.0
C13 B:25I1101 4.9 50.4 1.0

Reference:

X.Y.Wang, J.Zhou, B.L.Xu. Human Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to Fluzoparib (SHR3162) To Be Published.
Page generated: Wed Jul 16 05:17:10 2025

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