Fluorine in PDB 8hko: Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib

Enzymatic activity of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib

All present enzymatic activity of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib:
2.4.2.30;

Protein crystallography data

The structure of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib, PDB code: 8hko 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) 36.65 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.761, 86.286, 96.047, 90, 90.39, 90
R / Rfree (%) 16.4 / 21.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib (pdb code 8hko). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib, PDB code: 8hko:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8hko

Go back to Fluorine Binding Sites List in 8hko
Fluorine binding site 1 out of 2 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F606

b:16.0
occ:1.00
F1 A:RPB606 0.0 16.0 1.0
C2 A:RPB606 1.3 14.5 1.0
C3 A:RPB606 2.3 13.7 1.0
C1 A:RPB606 2.3 14.0 1.0
O A:PHE463 3.0 13.8 1.0
C A:PHE463 3.2 13.3 1.0
CB A:ALA464 3.3 13.8 1.0
N A:ALA464 3.3 14.2 1.0
CG A:GLU558 3.4 26.3 1.0
CA A:ALA464 3.4 13.8 1.0
C6 A:RPB606 3.6 15.1 1.0
CE A:LYS469 3.6 17.9 1.0
C4 A:RPB606 3.7 13.7 1.0
CD A:LYS469 3.8 16.4 1.0
CG A:LYS469 4.0 15.2 1.0
CA A:GLU558 4.1 19.6 1.0
CA A:PHE463 4.1 13.0 1.0
C5 A:RPB606 4.1 13.9 1.0
O A:ASN557 4.2 15.5 1.0
N A:PHE463 4.3 12.9 1.0
CB A:GLU558 4.3 22.3 1.0
NZ A:LYS469 4.3 19.4 1.0
CD A:GLU558 4.5 23.1 1.0
OG A:SER470 4.7 12.4 1.0
OE2 A:GLU558 4.7 21.9 1.0
C7 A:RPB606 4.8 12.8 1.0
N2 A:RPB606 4.8 15.3 1.0
O1 A:RPB606 4.9 11.5 1.0
CB A:LYS469 4.9 14.6 1.0
C A:TYR462 4.9 13.3 1.0
C A:ALA464 5.0 14.3 1.0
N A:TYR559 5.0 16.6 1.0

Fluorine binding site 2 out of 2 in 8hko

Go back to Fluorine Binding Sites List in 8hko
Fluorine binding site 2 out of 2 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:18.0
occ:1.00
F1 B:RPB602 0.0 18.0 1.0
C2 B:RPB602 1.3 15.8 1.0
C3 B:RPB602 2.3 14.3 1.0
C1 B:RPB602 2.3 14.7 1.0
O B:PHE463 3.1 13.7 1.0
C B:PHE463 3.3 14.3 1.0
CB B:ALA464 3.3 14.5 1.0
N B:ALA464 3.4 13.8 1.0
CA B:ALA464 3.4 14.2 1.0
CE B:LYS469 3.5 22.8 1.0
C6 B:RPB602 3.6 14.9 1.0
C4 B:RPB602 3.6 14.4 1.0
CG B:GLU558 3.6 26.6 1.0
CD B:LYS469 3.8 21.2 1.0
NZ B:LYS469 3.9 24.2 1.0
CG B:LYS469 4.0 20.2 1.0
O B:ASN557 4.1 18.1 1.0
C5 B:RPB602 4.1 14.1 1.0
CA B:GLU558 4.2 21.0 1.0
CA B:PHE463 4.2 12.8 1.0
N B:PHE463 4.4 12.6 1.0
CD B:GLU558 4.5 23.7 1.0
CB B:GLU558 4.5 24.1 1.0
OE1 B:GLU558 4.6 20.4 1.0
C7 B:RPB602 4.7 13.2 1.0
N2 B:RPB602 4.8 14.3 1.0
OG B:SER470 4.8 16.9 1.0
O1 B:RPB602 4.9 12.8 1.0
C B:ALA464 4.9 15.3 1.0
CB B:LYS469 4.9 18.1 1.0
C B:ASN557 5.0 18.4 1.0

Reference:

X.Y.Wang, J.Zhou, B.L.Xu. Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib To Be Published.
Page generated: Fri Aug 2 20:07:59 2024

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