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Fluorine in PDB 4opx: Structure of Human Parp-1 Bound to A Dna Double Strand Break in Complex with (2R)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7- Carboxamide

Enzymatic activity of Structure of Human Parp-1 Bound to A Dna Double Strand Break in Complex with (2R)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7- Carboxamide

All present enzymatic activity of Structure of Human Parp-1 Bound to A Dna Double Strand Break in Complex with (2R)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7- Carboxamide:
2.4.2.30;

Protein crystallography data

The structure of Structure of Human Parp-1 Bound to A Dna Double Strand Break in Complex with (2R)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7- Carboxamide, PDB code: 4opx was solved by J.M.Pascal, J.D.Steffen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 3.31
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.150, 112.910, 295.290, 90.00, 90.00, 90.00
R / Rfree (%) 30.3 / 32.5

Other elements in 4opx:

The structure of Structure of Human Parp-1 Bound to A Dna Double Strand Break in Complex with (2R)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7- Carboxamide also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Parp-1 Bound to A Dna Double Strand Break in Complex with (2R)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7- Carboxamide (pdb code 4opx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Human Parp-1 Bound to A Dna Double Strand Break in Complex with (2R)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7- Carboxamide, PDB code: 4opx:

Fluorine binding site 1 out of 1 in 4opx

Go back to Fluorine Binding Sites List in 4opx
Fluorine binding site 1 out of 1 in the Structure of Human Parp-1 Bound to A Dna Double Strand Break in Complex with (2R)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7- Carboxamide


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 Parp-1 Bound to A Dna Double Strand Break in Complex with (2R)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:0.4
occ:1.00
 F C:2UR1101 0.0 0.4 1.0
C5 C:2UR1101 1.4 0.4 1.0
C4 C:2UR1101 2.3 0.8 1.0
C6 C:2UR1101 2.3 0.1 1.0
CB C:ALA898 3.1 0.2 1.0
O C:PHE897 3.2 0.3 1.0
CE C:LYS903 3.4 0.8 1.0
C3 C:2UR1101 3.6 0.0 1.0
C7 C:2UR1101 3.6 0.7 1.0
C C:PHE897 3.7 0.1 1.0
CA C:ALA898 3.7 0.7 1.0
CD C:LYS903 3.7 0.0 1.0
O C:ASN987 3.7 0.7 1.0
CG C:GLU988 3.8 0.9 1.0
N C:ALA898 3.8 0.8 1.0
CG C:LYS903 4.0 0.0 1.0
NZ C:LYS903 4.0 0.8 1.0
C9 C:2UR1101 4.1 0.1 1.0
CA C:GLU988 4.2 0.9 1.0
CB C:GLU988 4.3 0.5 1.0
CD C:GLU988 4.5 0.7 1.0
OE2 C:GLU988 4.5 0.4 1.0
CA C:PHE897 4.7 0.8 1.0
C C:ASN987 4.7 0.7 1.0
N C:PHE897 4.8 0.3 1.0
C8 C:2UR1101 4.9 0.4 1.0
CB C:LYS903 4.9 0.4 1.0
OG C:SER904 4.9 0.8 1.0
N C:GLU988 4.9 0.1 1.0
C2 C:2UR1101 5.0 0.8 1.0

Reference:

M.R.Patel, A.Bhatt, J.D.Steffen, A.Chergui, J.Murai, Y.Pommier, J.M.Pascal, L.D.Trombetta, F.R.Fronczek, T.T.Talele. Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-Carboxamide and 2,3-Dihydrobenzofuran-3(2H)-One-7-Carboxamide Derivatives As Poly(Adp-Ribose)Polymerase-1 Inhibitors. J.Med.Chem. V. 57 5579 2014.
ISSN: ISSN 0022-2623
PubMed: 24922587
DOI: 10.1021/JM5002502
Page generated: Thu Aug 1 04:39:36 2024

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