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Fluorine in PDB 8hkn: Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib

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

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

Protein crystallography data

The structure of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib, PDB code: 8hkn 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) 36.98 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.01, 85.584, 95.413, 90, 90.03, 90
R / Rfree (%) 18.2 / 26.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib (pdb code 8hkn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib, PDB code: 8hkn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8hkn

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Fluorine binding site 1 out of 8 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib


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 Approved Drug Fluzoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:43.1
occ:1.00
 F01 B:25I602 0.0 43.1 1.0
C15 B:25I602 1.3 39.2 1.0
F03 B:25I602 2.2 44.6 1.0
F02 B:25I602 2.2 45.1 1.0
C14 B:25I602 2.3 35.1 1.0
N03 B:25I602 2.7 29.8 1.0
OH B:TYR279 3.0 26.7 1.0
O B:HOH707 3.3 33.1 1.0
N04 B:25I602 3.4 34.0 1.0
O B:HOH748 3.6 27.2 1.0
O B:HOH745 3.7 40.4 1.0
O B:HOH761 3.7 38.4 1.0
C13 B:25I602 3.9 28.8 1.0
CB B:GLU335 3.9 29.3 1.0
CG B:GLU335 4.0 34.3 1.0
CA B:GLU335 4.1 28.5 1.0
N02 B:25I602 4.2 29.1 1.0
CZ B:TYR279 4.2 27.2 1.0
CD B:PRO447 4.3 33.2 1.0
CA B:ALA446 4.5 29.1 1.0
CD B:GLU335 4.6 39.2 1.0
OE1 B:GLU335 4.8 42.3 1.0
CB B:ALA446 4.8 28.9 1.0
N B:GLU335 4.9 27.1 1.0
CE1 B:TYR279 5.0 26.1 1.0

Fluorine binding site 2 out of 8 in 8hkn

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Fluorine binding site 2 out of 8 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib


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 Approved Drug Fluzoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:45.1
occ:1.00
 F02 B:25I602 0.0 45.1 1.0
C15 B:25I602 1.3 39.2 1.0
F03 B:25I602 2.1 44.6 1.0
F01 B:25I602 2.2 43.1 1.0
C14 B:25I602 2.3 35.1 1.0
O B:HOH761 2.6 38.4 1.0
N04 B:25I602 2.7 34.0 1.0
NH2 B:ARG444 3.2 50.2 1.0
N03 B:25I602 3.5 29.8 1.0
CZ B:ARG444 3.7 47.7 1.0
N02 B:25I602 3.9 29.1 1.0
O B:HOH745 4.1 40.4 1.0
NE B:ARG444 4.1 47.3 1.0
CG B:GLU335 4.2 34.3 1.0
NH1 B:ARG444 4.3 47.7 1.0
O B:HOH792 4.3 33.4 1.0
C13 B:25I602 4.3 28.8 1.0
CB B:ARG444 4.5 37.2 1.0
O B:HOH740 4.6 50.3 1.0
OH B:TYR279 4.7 26.7 1.0
CB B:GLU335 4.8 29.3 1.0
CA B:GLU335 4.8 28.5 1.0
O B:HOH768 4.9 39.4 1.0
O B:GLU335 4.9 23.9 1.0
CD B:GLU335 4.9 39.2 1.0

Fluorine binding site 3 out of 8 in 8hkn

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Fluorine binding site 3 out of 8 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:44.6
occ:1.00
 F03 B:25I602 0.0 44.6 1.0
C15 B:25I602 1.3 39.2 1.0
F02 B:25I602 2.1 45.1 1.0
F01 B:25I602 2.2 43.1 1.0
C14 B:25I602 2.4 35.1 1.0
N03 B:25I602 3.2 29.8 1.0
N04 B:25I602 3.2 34.0 1.0
O B:HOH768 3.4 39.4 1.0
CA B:ALA446 3.6 29.1 1.0
O B:ILE445 3.7 32.3 1.0
CD B:PRO447 3.8 33.2 1.0
N B:ALA446 3.9 29.6 1.0
C B:ILE445 3.9 31.5 1.0
C13 B:25I602 4.2 28.8 1.0
N02 B:25I602 4.2 29.1 1.0
CB B:ARG444 4.3 37.2 1.0
N B:PRO447 4.4 29.2 1.0
C B:ALA446 4.4 30.3 1.0
O B:HOH761 4.5 38.4 1.0
CB B:ALA446 4.5 28.9 1.0
OH B:TYR279 4.5 26.7 1.0
O B:ARG444 4.6 27.1 1.0
C B:ARG444 4.7 31.4 1.0
CZ B:ARG444 4.7 47.7 1.0
NH2 B:ARG444 4.8 50.2 1.0
O B:HOH745 4.8 40.4 1.0
NH1 B:ARG444 4.9 47.7 1.0
CG B:PRO447 4.9 31.8 1.0
N B:ILE445 4.9 29.6 1.0
NE B:ARG444 5.0 47.3 1.0

Fluorine binding site 4 out of 8 in 8hkn

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Fluorine binding site 4 out of 8 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:28.6
occ:1.00
 F04 B:25I602 0.0 28.6 1.0
C16 B:25I602 1.4 28.1 1.0
C17 B:25I602 2.4 28.6 1.0
C08 B:25I602 2.4 25.3 1.0
C10 B:25I602 2.8 27.7 1.0
C09 B:25I602 3.0 24.8 1.0
N01 B:25I602 3.1 25.0 1.0
CE1 B:TYR462 3.2 28.4 1.0
O B:GLY460 3.2 26.4 1.0
CD1 B:TYR462 3.3 26.8 1.0
CD2 B:TYR455 3.4 26.3 1.0
O B:HOH735 3.6 32.8 1.0
C07 B:25I602 3.7 26.9 1.0
C18 B:25I602 3.7 27.1 1.0
CE2 B:TYR455 3.8 25.6 1.0
O02 B:25I602 4.0 22.5 1.0
CZ B:TYR462 4.1 29.8 1.0
O3 B:GOL601 4.1 56.9 1.0
C06 B:25I602 4.2 25.4 1.0
C13 B:25I602 4.2 28.8 1.0
C B:GLY460 4.3 23.6 1.0
CG B:TYR462 4.3 25.6 1.0
C11 B:25I602 4.3 26.6 1.0
N B:GLY460 4.5 25.7 1.0
CG B:TYR455 4.6 27.9 1.0
O B:GLY458 4.6 23.4 1.0
OH B:TYR462 4.7 30.6 1.0
C3 B:GOL601 4.9 62.1 1.0
CE2 B:TYR462 4.9 27.4 1.0
CD2 B:TYR462 4.9 26.1 1.0
N03 B:25I602 5.0 29.8 1.0
C1 B:GOL601 5.0 60.7 1.0

Fluorine binding site 5 out of 8 in 8hkn

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Fluorine binding site 5 out of 8 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:44.8
occ:1.00
 F01 A:25I602 0.0 44.8 1.0
C15 A:25I602 1.3 39.8 1.0
F02 A:25I602 2.1 38.1 1.0
F03 A:25I602 2.2 42.6 1.0
C14 A:25I602 2.4 35.1 1.0
N04 A:25I602 2.8 34.7 1.0
NH2 A:ARG444 3.3 47.1 1.0
CZ A:ARG444 3.3 52.5 1.0
NH1 A:ARG444 3.4 45.0 1.0
N03 A:25I602 3.6 29.7 1.0
N02 A:25I602 4.0 31.2 1.0
NE A:ARG444 4.0 46.5 1.0
O A:HOH784 4.1 46.5 1.0
C3 A:GOL601 4.1 77.8 1.0
O A:HOH743 4.2 49.5 1.0
O A:HOH704 4.2 35.1 1.0
O3 A:GOL601 4.3 57.7 1.0
CB A:ARG444 4.3 32.4 1.0
C13 A:25I602 4.4 30.4 1.0
O A:HOH812 4.4 51.2 1.0
CD A:ARG444 4.7 40.3 1.0
O A:HOH758 4.9 38.7 1.0
O A:ILE445 4.9 32.9 1.0
OH A:TYR279 5.0 37.4 1.0

Fluorine binding site 6 out of 8 in 8hkn

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Fluorine binding site 6 out of 8 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:38.1
occ:1.00
 F02 A:25I602 0.0 38.1 1.0
C15 A:25I602 1.3 39.8 1.0
F01 A:25I602 2.1 44.8 1.0
F03 A:25I602 2.2 42.6 1.0
C14 A:25I602 2.3 35.1 1.0
N03 A:25I602 3.1 29.7 1.0
N04 A:25I602 3.1 34.7 1.0
O A:ILE445 3.2 32.9 1.0
O A:HOH784 3.4 46.5 1.0
CA A:ALA446 3.4 25.6 1.0
C A:ILE445 3.7 30.6 1.0
N A:ALA446 3.8 25.6 1.0
CD A:PRO447 4.0 28.1 1.0
N02 A:25I602 4.1 31.2 1.0
C13 A:25I602 4.1 30.4 1.0
O A:HOH812 4.1 51.2 1.0
CB A:ARG444 4.2 32.4 1.0
C A:ALA446 4.2 28.6 1.0
NH1 A:ARG444 4.3 45.0 1.0
O A:ARG444 4.4 28.6 1.0
N A:PRO447 4.4 27.4 1.0
CB A:ALA446 4.4 27.9 1.0
C A:ARG444 4.5 30.8 1.0
CZ A:ARG444 4.6 52.5 1.0
O A:HOH719 4.7 29.5 1.0
OH A:TYR279 4.8 37.4 1.0
N A:ILE445 4.8 31.6 1.0
CA A:ILE445 4.9 31.8 1.0
O A:HOH743 4.9 49.5 1.0
CA A:ARG444 5.0 30.2 1.0

Fluorine binding site 7 out of 8 in 8hkn

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Fluorine binding site 7 out of 8 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:42.6
occ:1.00
 F03 A:25I602 0.0 42.6 1.0
C15 A:25I602 1.4 39.8 1.0
F01 A:25I602 2.2 44.8 1.0
F02 A:25I602 2.2 38.1 1.0
C14 A:25I602 2.4 35.1 1.0
N03 A:25I602 2.9 29.7 1.0
OH A:TYR279 2.9 37.4 1.0
O A:HOH743 3.2 49.5 1.0
O A:HOH719 3.5 29.5 1.0
N04 A:25I602 3.6 34.7 1.0
CG A:GLU335 3.8 38.6 1.0
CZ A:TYR279 4.1 36.6 1.0
O A:HOH812 4.1 51.2 1.0
C13 A:25I602 4.1 30.4 1.0
CA A:GLU335 4.2 29.6 1.0
CD A:PRO447 4.3 28.1 1.0
CB A:GLU335 4.3 33.2 1.0
N02 A:25I602 4.4 31.2 1.0
CA A:ALA446 4.6 25.6 1.0
CE2 A:TYR279 4.7 34.2 1.0
C3 A:GOL601 4.8 77.8 1.0
CD A:GLU335 4.8 41.1 1.0
N A:GLU335 4.8 29.9 1.0
CB A:ALA446 4.9 27.9 1.0
OE2 A:GLU335 5.0 35.9 1.0

Fluorine binding site 8 out of 8 in 8hkn

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Fluorine binding site 8 out of 8 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:25.6
occ:1.00
 F04 A:25I602 0.0 25.6 1.0
C16 A:25I602 1.4 29.0 1.0
C08 A:25I602 2.4 29.6 1.0
C17 A:25I602 2.4 26.8 1.0
C09 A:25I602 2.9 30.4 1.0
C10 A:25I602 2.9 26.4 1.0
CE1 A:TYR462 3.1 30.9 1.0
N01 A:25I602 3.1 26.0 1.0
CD1 A:TYR462 3.2 29.1 1.0
O A:GLY460 3.2 23.1 1.0
C07 A:25I602 3.6 29.8 1.0
CD2 A:TYR455 3.6 28.9 1.0
C18 A:25I602 3.6 25.8 1.0
O02 A:25I602 3.8 30.4 1.0
CE2 A:TYR455 3.9 27.7 1.0
CZ A:TYR462 4.0 29.7 1.0
C06 A:25I602 4.1 29.0 1.0
CG A:TYR462 4.2 29.8 1.0
C A:GLY460 4.2 26.4 1.0
C13 A:25I602 4.3 30.4 1.0
C11 A:25I602 4.4 28.2 1.0
N A:GLY460 4.5 26.8 1.0
O A:GLY458 4.6 23.8 1.0
OH A:TYR462 4.6 32.3 1.0
OE2 A:GLU335 4.8 35.9 1.0
CG A:TYR455 4.8 29.6 1.0
CE2 A:TYR462 4.8 29.8 1.0
CD2 A:TYR462 4.9 29.0 1.0
CB A:TYR462 4.9 27.3 1.0

Reference:

X.Y.Wang, J.Zhou, B.L.Xu. Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Approved Drug Fluzoparib To Be Published.
Page generated: Fri Aug 2 20:07:57 2024

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