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Fluorine in PDB 5wtc: Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor

Enzymatic activity of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor

All present enzymatic activity of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor:
2.4.2.30;

Protein crystallography data

The structure of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor, PDB code: 5wtc was solved by R.Cao, Y.L.Wang, J.Zhou, N.Huang, B.L.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 81.92 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.630, 92.700, 163.850, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 26.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor (pdb code 5wtc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor, PDB code: 5wtc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 5wtc

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Fluorine binding site 1 out of 8 in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:7.9
occ:1.00
 FAD A:7UL1101 0.0 7.9 1.0
CAX A:7UL1101 1.4 8.4 1.0
CAK A:7UL1101 2.4 8.2 1.0
CAY A:7UL1101 2.4 8.6 1.0
CAV A:7UL1101 2.8 9.4 1.0
NBE A:7UL1101 3.0 11.1 1.0
CAR A:7UL1101 3.0 12.7 1.0
CE1 A:TYR896 3.1 4.7 1.0
CD1 A:TYR896 3.2 4.7 1.0
O A:GLY894 3.3 6.3 1.0
CD2 A:TYR889 3.4 8.0 1.0
CAN A:7UL1101 3.7 8.3 1.0
CAJ A:7UL1101 3.7 8.1 1.0
OAA A:7UL1101 3.7 7.9 1.0
CE2 A:TYR889 4.0 7.8 1.0
CZ A:TYR896 4.0 4.8 1.0
CAQ A:7UL1101 4.2 12.5 1.0
CAW A:7UL1101 4.2 8.3 1.0
CG A:TYR896 4.2 4.7 1.0
CG A:TYR889 4.3 8.1 1.0
C A:GLY894 4.4 7.2 1.0
O A:GLY892 4.5 8.7 1.0
CAP A:7UL1101 4.5 14.8 1.0
CB A:TYR889 4.5 8.2 1.0
N A:GLY894 4.5 8.5 1.0
OH A:TYR896 4.6 4.7 1.0
CE2 A:TYR896 4.8 4.8 1.0
CD2 A:TYR896 4.9 4.6 1.0
CB A:TYR896 5.0 4.9 1.0

Fluorine binding site 2 out of 8 in 5wtc

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Fluorine binding site 2 out of 8 in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:27.7
occ:1.00
 FAF A:7UL1101 0.0 27.7 1.0
CBG A:7UL1101 1.4 26.5 1.0
FAG A:7UL1101 2.0 32.1 1.0
FAE A:7UL1101 2.0 34.1 1.0
CAT A:7UL1101 2.4 22.4 1.0
NBD A:7UL1101 3.2 15.9 1.0
CA A:ASP766 3.3 8.7 1.0
CB A:ASP766 3.3 8.9 1.0
OD1 A:ASP766 3.4 10.5 1.0
CG A:ASP766 3.5 10.0 1.0
CAP A:7UL1101 3.5 14.8 1.0
O A:ASP766 3.6 7.3 1.0
OH A:TYR710 3.7 11.1 1.0
C A:ASP766 3.8 8.6 1.0
CD1 A:LEU769 3.9 14.6 1.0
OD2 A:ASP766 4.3 10.1 1.0
CB A:LEU769 4.3 12.3 1.0
CA A:ALA880 4.5 14.2 1.0
CAR A:7UL1101 4.5 12.7 1.0
N A:ASP766 4.5 8.6 1.0
CAO A:7UL1101 4.6 13.5 1.0
CG A:LEU769 4.6 13.8 1.0
CB A:ALA880 4.7 14.0 1.0
N A:ALA880 4.9 13.8 1.0
CD A:PRO881 5.0 16.1 1.0
CZ A:TYR710 5.0 10.7 1.0

Fluorine binding site 3 out of 8 in 5wtc

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Fluorine binding site 3 out of 8 in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:32.1
occ:1.00
 FAG A:7UL1101 0.0 32.1 1.0
CBG A:7UL1101 1.2 26.5 1.0
FAE A:7UL1101 1.8 34.1 1.0
FAF A:7UL1101 2.0 27.7 1.0
CAT A:7UL1101 2.3 22.4 1.0
NBD A:7UL1101 2.7 15.9 1.0
N A:ALA880 3.3 13.8 1.0
CA A:ALA880 3.3 14.2 1.0
C A:ILE879 3.5 14.1 1.0
O A:ILE879 3.5 13.0 1.0
CAP A:7UL1101 3.6 14.8 1.0
O A:ARG878 3.8 15.0 1.0
CAO A:7UL1101 3.9 13.5 1.0
CB A:ALA880 4.0 14.0 1.0
CAR A:7UL1101 4.2 12.7 1.0
CD1 A:LEU769 4.3 14.6 1.0
C A:ARG878 4.3 12.8 1.0
CA A:ILE879 4.4 14.9 1.0
CB A:ARG878 4.5 12.7 1.0
CD A:PRO881 4.5 16.1 1.0
CAQ A:7UL1101 4.5 12.5 1.0
N A:ILE879 4.5 12.7 1.0
C A:ALA880 4.6 15.0 1.0
OD1 A:ASP766 4.7 10.5 1.0
CG A:ASP766 4.9 10.0 1.0
N A:PRO881 5.0 16.4 1.0
NBE A:7UL1101 5.0 11.1 1.0

Fluorine binding site 4 out of 8 in 5wtc

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Fluorine binding site 4 out of 8 in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:34.1
occ:1.00
 FAE A:7UL1101 0.0 34.1 1.0
CBG A:7UL1101 1.0 26.5 1.0
FAG A:7UL1101 1.8 32.1 1.0
CAT A:7UL1101 2.0 22.4 1.0
FAF A:7UL1101 2.0 27.7 1.0
NBD A:7UL1101 3.2 15.9 1.0
CD1 A:LEU769 3.6 14.6 1.0
NE A:ARG878 4.2 15.9 1.0
NH2 A:ARG878 4.2 17.3 1.0
CAO A:7UL1101 4.2 13.5 1.0
CAP A:7UL1101 4.2 14.8 1.0
CB A:ARG878 4.3 12.7 1.0
CZ A:ARG878 4.4 16.7 1.0
O A:ASP766 4.4 7.3 1.0
CB A:LEU769 4.4 12.3 1.0
OD2 A:ASP770 4.5 18.4 1.0
O A:ARG878 4.5 15.0 1.0
O A:ILE879 4.6 13.0 1.0
OD1 A:ASP770 4.7 22.6 1.0
CG A:LEU769 4.7 13.8 1.0
CG A:ASP770 4.8 17.5 1.0
C A:ILE879 4.9 14.1 1.0
C A:ARG878 4.9 12.8 1.0
CA A:ALA880 4.9 14.2 1.0
CD A:ARG878 5.0 15.3 1.0
N A:ALA880 5.0 13.8 1.0

Fluorine binding site 5 out of 8 in 5wtc

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Fluorine binding site 5 out of 8 in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:9.8
occ:1.00
 FAD B:7UL1101 0.0 9.8 1.0
CAX B:7UL1101 1.4 10.2 1.0
CAY B:7UL1101 2.4 10.1 1.0
CAK B:7UL1101 2.4 10.2 1.0
CAV B:7UL1101 2.8 10.6 1.0
NBE B:7UL1101 2.9 11.3 1.0
CAR B:7UL1101 3.0 12.4 1.0
CE1 B:TYR896 3.1 7.5 1.0
CD1 B:TYR896 3.3 7.5 1.0
O B:GLY894 3.4 9.0 1.0
CD2 B:TYR889 3.5 13.5 1.0
CAN B:7UL1101 3.6 9.5 1.0
OAA B:7UL1101 3.7 9.6 1.0
CAJ B:7UL1101 3.7 9.7 1.0
CZ B:TYR896 3.9 8.0 1.0
CE2 B:TYR889 4.0 13.1 1.0
CAQ B:7UL1101 4.1 12.0 1.0
CAW B:7UL1101 4.2 10.0 1.0
CG B:TYR896 4.3 7.7 1.0
CG B:TYR889 4.3 13.4 1.0
C B:GLY894 4.4 9.9 1.0
OH B:TYR896 4.5 8.7 1.0
O B:GLY892 4.5 10.6 1.0
CB B:TYR889 4.6 13.1 1.0
N B:GLY894 4.6 10.7 1.0
CAP B:7UL1101 4.6 13.7 1.0
CE2 B:TYR896 4.8 7.9 1.0
CD2 B:TYR896 4.9 7.5 1.0

Fluorine binding site 6 out of 8 in 5wtc

Go back to Fluorine Binding Sites List in 5wtc
Fluorine binding site 6 out of 8 in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:22.8
occ:1.00
 FAF B:7UL1101 0.0 22.8 1.0
CBG B:7UL1101 1.4 21.6 1.0
FAE B:7UL1101 2.0 29.7 1.0
FAG B:7UL1101 2.2 22.0 1.0
CAT B:7UL1101 2.4 18.1 1.0
NBD B:7UL1101 3.0 14.7 1.0
CAP B:7UL1101 3.1 13.7 1.0
CB B:ASP766 3.2 10.1 1.0
OD1 B:ASP766 3.3 11.6 1.0
CG B:ASP766 3.3 11.6 1.0
CA B:ASP766 3.4 9.8 1.0
O B:ASP766 3.8 9.6 1.0
OH B:TYR710 3.9 9.0 1.0
C B:ASP766 4.0 9.9 1.0
OD2 B:ASP766 4.1 12.1 1.0
CAR B:7UL1101 4.2 12.4 1.0
CAO B:7UL1101 4.4 12.6 1.0
CD1 B:LEU769 4.5 16.8 1.0
CA B:ALA880 4.5 11.9 1.0
N B:ASP766 4.6 8.9 1.0
CB B:ALA880 4.7 11.4 1.0
CB B:LEU769 4.8 14.5 1.0
N B:ALA880 4.9 10.7 1.0

Fluorine binding site 7 out of 8 in 5wtc

Go back to Fluorine Binding Sites List in 5wtc
Fluorine binding site 7 out of 8 in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:22.0
occ:1.00
 FAG B:7UL1101 0.0 22.0 1.0
CBG B:7UL1101 1.3 21.6 1.0
FAE B:7UL1101 1.9 29.7 1.0
FAF B:7UL1101 2.2 22.8 1.0
CAT B:7UL1101 2.4 18.1 1.0
NBD B:7UL1101 3.2 14.7 1.0
CA B:ALA880 3.4 11.9 1.0
O B:ILE879 3.4 11.6 1.0
N B:ALA880 3.6 10.7 1.0
C B:ILE879 3.6 12.3 1.0
CD1 B:LEU769 4.0 16.8 1.0
O B:ARG878 4.0 16.2 1.0
CAP B:7UL1101 4.1 13.7 1.0
CB B:ALA880 4.3 11.4 1.0
CAO B:7UL1101 4.3 12.6 1.0
C B:ARG878 4.4 16.1 1.0
CD B:PRO881 4.5 13.6 1.0
CB B:ARG878 4.5 19.7 1.0
C B:ALA880 4.5 12.0 1.0
CA B:ILE879 4.7 13.9 1.0
N B:PRO881 4.7 13.0 1.0
N B:ILE879 4.7 13.9 1.0
OD1 B:ASP766 4.9 11.6 1.0
CAR B:7UL1101 4.9 12.4 1.0
OH B:TYR710 5.0 9.0 1.0

Fluorine binding site 8 out of 8 in 5wtc

Go back to Fluorine Binding Sites List in 5wtc
Fluorine binding site 8 out of 8 in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:29.7
occ:1.00
 FAE B:7UL1101 0.0 29.7 1.0
CBG B:7UL1101 1.0 21.6 1.0
FAG B:7UL1101 1.9 22.0 1.0
FAF B:7UL1101 2.0 22.8 1.0
CAT B:7UL1101 2.0 18.1 1.0
NBD B:7UL1101 3.3 14.7 1.0
CD1 B:LEU769 3.8 16.8 1.0
OD1 B:ASP770 4.0 20.6 1.0
NH2 B:ARG878 4.0 31.3 1.0
O B:ASP766 4.0 9.6 1.0
CAP B:7UL1101 4.1 13.7 1.0
OD2 B:ASP770 4.2 20.1 1.0
CG B:ASP770 4.2 18.9 1.0
CB B:LEU769 4.3 14.5 1.0
CAO B:7UL1101 4.4 12.6 1.0
CZ B:ARG878 4.4 31.2 1.0
NE B:ARG878 4.7 32.4 1.0
CA B:ASP766 4.7 9.8 1.0
CG B:LEU769 4.7 16.2 1.0
C B:ASP766 4.7 9.9 1.0
CB B:ASP766 4.8 10.1 1.0
O B:ARG878 5.0 16.2 1.0

Reference:

R.Cao, Y.L.Wang, J.Zhou, N.Huang, B.L.Xu. Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor To Be Published.
Page generated: Thu Aug 1 16:44:29 2024

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