Atomistry » Fluorine » PDB 8gua-8hlr » 8hlr
Atomistry »
  Fluorine »
    PDB 8gua-8hlr »
      8hlr »

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

Go back to Fluorine Binding Sites List in 8hlr
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

Go back to Fluorine Binding Sites List in 8hlr
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

Go back to Fluorine Binding Sites List in 8hlr
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

Go back to Fluorine Binding Sites List in 8hlr
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

Go back to Fluorine Binding Sites List in 8hlr
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

Go back to Fluorine Binding Sites List in 8hlr
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

Go back to Fluorine Binding Sites List in 8hlr
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

Go back to Fluorine Binding Sites List in 8hlr
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: Fri Aug 2 20:09:45 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy