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Fluorine in PDB 2va2: Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand

Enzymatic activity of Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand

All present enzymatic activity of Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand:
2.7.7.7;

Protein crystallography data

The structure of Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand, PDB code: 2va2 was solved by A.Irimia, P.S.Pallan, M.Egli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.57 / 2.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.139, 101.875, 111.062, 90.00, 94.92, 90.00
R / Rfree (%) 21.1 / 25

Other elements in 2va2:

The structure of Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand also contains other interesting chemical elements:

Calcium (Ca) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand (pdb code 2va2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand, PDB code: 2va2:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 2va2

Go back to Fluorine Binding Sites List in 2va2
Fluorine binding site 1 out of 4 in the Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F6

b:45.7
occ:1.00
F4 D:DFT6 0.0 45.7 1.0
C4 D:DFT6 1.3 43.2 1.0
C3 D:DFT6 2.3 42.9 1.0
C5 D:DFT6 2.4 42.0 1.0
C5M D:DFT6 2.9 41.8 1.0
N6 D:DA7 3.4 32.3 1.0
O6 D:DG5 3.5 36.2 1.0
O C:HOH2016 3.6 44.6 1.0
C2 D:DFT6 3.6 43.2 1.0
C6 D:DFT6 3.6 40.9 1.0
C6 D:DG5 3.7 36.5 1.0
O4 C:DT12 3.9 47.4 1.0
O C:HOH2015 4.0 31.1 1.0
C5 D:DG5 4.1 36.5 1.0
C1 D:DFT6 4.1 41.2 1.0
C6 D:DA7 4.2 33.6 1.0
N1 D:DG5 4.3 36.0 1.0
N7 D:DG5 4.4 37.4 1.0
N1 C:DA13 4.4 40.6 1.0
O D:HOH2006 4.5 44.6 1.0
N1 D:DA7 4.6 35.9 1.0
F2 D:DFT6 4.7 47.9 1.0
O D:HOH2003 4.8 38.8 1.0
N3 A:DCT1345 4.8 49.5 1.0
C4 D:DG5 4.9 35.7 1.0
C4 C:DT12 4.9 48.4 1.0

Fluorine binding site 2 out of 4 in 2va2

Go back to Fluorine Binding Sites List in 2va2
Fluorine binding site 2 out of 4 in the Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F6

b:47.9
occ:1.00
F2 D:DFT6 0.0 47.9 1.0
C2 D:DFT6 1.3 43.2 1.0
C3 D:DFT6 2.3 42.9 1.0
C1 D:DFT6 2.4 41.2 1.0
O A:HOH2027 2.8 61.1 1.0
C1' D:DFT6 2.9 39.5 1.0
C2' D:DFT6 3.6 37.9 1.0
C4 D:DFT6 3.6 43.2 1.0
C6 D:DFT6 3.7 40.9 1.0
N2 D:DG5 3.7 32.5 1.0
C5 D:DA7 3.9 31.0 1.0
O2 A:DCT1345 4.0 49.4 1.0
C4 D:DA7 4.0 30.5 1.0
C2 D:DG5 4.0 35.0 1.0
C2 C:DA13 4.1 41.2 1.0
C5 D:DFT6 4.1 42.0 1.0
O4' D:DFT6 4.2 39.2 1.0
N7 D:DA7 4.2 31.6 1.0
O D:HOH2002 4.2 40.1 1.0
C6 D:DA7 4.2 33.6 1.0
N9 D:DA7 4.3 32.0 1.0
O4' D:DA7 4.3 32.1 1.0
N1 D:DG5 4.4 36.0 1.0
C8 D:DA7 4.4 33.7 1.0
N3 D:DA7 4.4 31.3 1.0
N3 D:DG5 4.5 34.2 1.0
N1 D:DA7 4.6 35.9 1.0
C2 D:DA7 4.6 33.3 1.0
F4 D:DFT6 4.7 45.7 1.0
N1 C:DA13 4.7 40.6 1.0
C2 A:DCT1345 4.8 49.6 1.0
N6 D:DA7 4.8 32.3 1.0
N3 C:DA13 4.9 41.8 1.0
C3' D:DFT6 4.9 38.4 1.0
C4' D:DFT6 4.9 38.8 1.0
C5' D:DA7 5.0 29.1 1.0
C1' D:DA7 5.0 30.2 1.0

Fluorine binding site 3 out of 4 in 2va2

Go back to Fluorine Binding Sites List in 2va2
Fluorine binding site 3 out of 4 in the Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F6

b:52.4
occ:1.00
F4 F:DFT6 0.0 52.4 1.0
C4 F:DFT6 1.3 49.0 1.0
C3 F:DFT6 2.3 48.4 1.0
C5 F:DFT6 2.4 49.8 1.0
C5M F:DFT6 2.9 50.0 1.0
O6 F:DG5 3.5 43.8 1.0
C2 F:DFT6 3.6 47.6 1.0
C6 F:DFT6 3.6 47.3 1.0
C6 F:DG5 3.7 42.1 1.0
N6 F:DA7 3.7 46.2 1.0
C5 F:DG5 3.8 40.8 1.0
N7 F:DG5 3.9 40.9 1.0
C1 F:DFT6 4.1 46.0 1.0
C6 F:DA7 4.4 45.8 1.0
N1 F:DG5 4.5 41.8 1.0
O4 E:DT12 4.5 53.5 1.0
N1 F:DA7 4.6 45.6 1.0
F2 F:DFT6 4.7 50.7 1.0
C4 F:DG5 4.7 41.2 1.0
N1 E:DA13 4.7 50.1 1.0
O F:HOH2004 4.7 39.4 1.0
C8 F:DG5 4.7 42.0 1.0

Fluorine binding site 4 out of 4 in 2va2

Go back to Fluorine Binding Sites List in 2va2
Fluorine binding site 4 out of 4 in the Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Complex Structure of Sulfolobus Solfataricus DPO4 and Dna Duplex Containing A Hydrophobic Thymine Isostere 2,4- Difluorotoluene Nucleotide in the Template Strand within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F6

b:50.7
occ:1.00
F2 F:DFT6 0.0 50.7 1.0
C2 F:DFT6 1.3 47.6 1.0
C3 F:DFT6 2.4 48.4 1.0
C1 F:DFT6 2.4 46.0 1.0
C1' F:DFT6 2.8 43.3 1.0
O F:HOH2005 3.4 45.1 1.0
C4 F:DFT6 3.6 49.0 1.0
C6 F:DFT6 3.6 47.3 1.0
N2 F:DG5 3.7 41.9 1.0
C2 F:DG5 3.8 41.2 1.0
O4' F:DFT6 3.8 42.0 1.0
N1 F:DG5 4.0 41.8 1.0
C2 E:DA13 4.0 50.4 1.0
O2 E:DCT1014 4.0 64.3 1.0
C2' F:DFT6 4.1 42.0 1.0
C5 F:DFT6 4.1 49.8 1.0
C4 F:DA7 4.1 40.2 1.0
C5 F:DA7 4.1 42.4 1.0
N3 F:DG5 4.2 40.2 1.0
N3 F:DA7 4.3 38.3 1.0
C6 F:DA7 4.4 45.8 1.0
O E:HOH2008 4.4 39.4 1.0
C2 F:DA7 4.4 42.8 1.0
N1 E:DA13 4.5 50.1 1.0
N1 F:DA7 4.5 45.6 1.0
N9 F:DA7 4.5 41.6 1.0
N7 F:DA7 4.6 41.9 1.0
N3 E:DCT1014 4.6 64.0 1.0
C2 E:DCT1014 4.6 65.8 1.0
O4' F:DA7 4.7 39.3 1.0
F4 F:DFT6 4.7 52.4 1.0
C6 F:DG5 4.7 42.1 1.0
C8 F:DA7 4.8 43.5 1.0
C4 F:DG5 4.8 41.2 1.0
C4' F:DFT6 4.8 40.2 1.0
N3 E:DA13 4.9 50.2 1.0
C3' F:DFT6 5.0 38.9 1.0
N6 F:DA7 5.0 46.2 1.0

Reference:

A.Irimia, R.L.Eoff, P.S.Pallan, F.P.Guengerich, M.Egli. Structure and Activity of Y-Class Dna Polymerase DPO4 From Sulfolobus Solfataricus with Templates Containing the Hydrophobic Thymine Analog 2,4- Difluorotoluene. J.Biol.Chem. V. 282 36421 2007.
ISSN: ISSN 0021-9258
PubMed: 17951245
DOI: 10.1074/JBC.M707267200
Page generated: Wed Jul 31 16:06:23 2024

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