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Fluorine in PDB 8gd7: Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor

Enzymatic activity of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor

All present enzymatic activity of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor:
2.7.7.7;

Protein crystallography data

The structure of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor, PDB code: 8gd7 was solved by W.A.Fried, X.S.Chen, S.X.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.86 / 3.24
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 171.433, 171.433, 63.167, 90, 90, 120
R / Rfree (%) 22.8 / 24.4

Other elements in 8gd7:

The structure of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor (pdb code 8gd7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor, PDB code: 8gd7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in 8gd7

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Fluorine binding site 1 out of 7 in the Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2603

b:115.7
occ:1.00
F07 A:Z5X2603 0.0 115.7 1.0
C06 A:Z5X2603 1.4 116.9 1.0
C08 A:Z5X2603 2.4 117.7 1.0
C05 A:Z5X2603 2.4 117.2 1.0
CE A:MET2402 3.2 107.3 1.0
CG2 A:ILE2362 3.5 131.7 1.0
C09 A:Z5X2603 3.6 118.8 1.0
C04 A:Z5X2603 3.6 118.5 1.0
SD A:MET2402 3.7 106.5 1.0
CB A:TRP2366 3.7 104.8 1.0
CG2 A:ILE2385 3.8 112.6 1.0
CG A:TRP2366 4.0 103.7 1.0
C03 A:Z5X2603 4.1 119.4 1.0
O A:ILE2362 4.2 131.3 1.0
CD2 A:TRP2366 4.4 102.1 1.0
CG A:MET2402 4.4 104.4 1.0
CA A:TRP2366 4.5 105.8 1.0
CD1 A:TYR2412 4.5 123.2 1.0
CE1 A:TYR2412 4.5 123.1 1.0
CE3 A:TRP2366 4.6 101.0 1.0
CD1 A:TRP2366 4.7 104.1 1.0
CB A:ILE2362 4.8 132.0 1.0
C A:ILE2362 4.8 130.6 1.0
CB A:ILE2385 4.8 110.9 1.0
CG A:TYR2412 4.9 122.6 1.0
CZ A:TYR2412 4.9 122.8 1.0
N A:TRP2366 4.9 106.1 1.0
CG1 A:ILE2385 5.0 109.5 1.0

Fluorine binding site 2 out of 7 in 8gd7

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Fluorine binding site 2 out of 7 in the Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2603

b:123.6
occ:1.00
F24 A:Z5X2603 0.0 123.6 1.0
C23 A:Z5X2603 1.4 121.8 1.0
F25 A:Z5X2603 2.2 121.8 1.0
F26 A:Z5X2603 2.2 120.3 1.0
C22 A:Z5X2603 2.4 121.2 1.0
C27 A:Z5X2603 3.0 120.6 1.0
CE2 A:TYR2420 3.1 130.1 1.0
C21 A:Z5X2603 3.3 121.1 1.0
CZ A:TYR2420 3.3 128.8 1.0
CD2 A:TYR2420 3.4 131.4 1.0
OH A:TYR2420 3.9 127.5 1.0
CE1 A:TYR2420 3.9 128.8 1.0
CG A:TYR2420 3.9 131.1 1.0
CD1 A:TYR2420 4.1 129.8 1.0
CD1 A:LEU2348 4.2 133.1 1.0
CE1 A:PHE2416 4.3 134.3 1.0
C28 A:Z5X2603 4.3 120.1 1.0
CD1 A:ILE2423 4.5 140.0 1.0
C13 A:Z5X2603 4.5 120.7 1.0
CB A:LEU2348 4.7 137.8 1.0
CG2 A:VAL2351 4.7 132.9 1.0
CD2 A:LEU2336 4.8 113.3 1.0
C12 A:Z5X2603 4.9 120.3 1.0
CB A:TYR2420 4.9 132.2 1.0
CA A:LEU2348 4.9 137.8 1.0
CG A:LEU2348 5.0 135.9 1.0

Fluorine binding site 3 out of 7 in 8gd7

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Fluorine binding site 3 out of 7 in the Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2603

b:121.8
occ:1.00
F25 A:Z5X2603 0.0 121.8 1.0
C23 A:Z5X2603 1.4 121.8 1.0
F24 A:Z5X2603 2.2 123.6 1.0
F26 A:Z5X2603 2.2 120.3 1.0
C22 A:Z5X2603 2.4 121.2 1.0
C21 A:Z5X2603 2.7 121.1 1.0
OH A:TYR2420 3.4 127.5 1.0
CG2 A:VAL2351 3.5 132.9 1.0
C27 A:Z5X2603 3.6 120.6 1.0
CG1 A:VAL2358 3.7 151.2 1.0
CZ A:TYR2420 3.7 128.8 1.0
CE2 A:TYR2420 3.8 130.1 1.0
CB A:VAL2358 3.8 150.5 1.0
C13 A:Z5X2603 4.1 120.7 1.0
CG2 A:VAL2358 4.3 149.7 1.0
CB A:VAL2351 4.4 132.3 1.0
CD1 A:LEU2348 4.5 133.1 1.0
CE1 A:TYR2420 4.6 128.8 1.0
CD2 A:TYR2420 4.7 131.4 1.0
C28 A:Z5X2603 4.7 120.1 1.0
CG1 A:VAL2351 4.9 133.8 1.0
C12 A:Z5X2603 4.9 120.3 1.0
N14 A:Z5X2603 4.9 120.6 1.0
CD2 A:LEU2336 5.0 113.3 1.0

Fluorine binding site 4 out of 7 in 8gd7

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Fluorine binding site 4 out of 7 in the Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2603

b:120.3
occ:1.00
F26 A:Z5X2603 0.0 120.3 1.0
C23 A:Z5X2603 1.4 121.8 1.0
F24 A:Z5X2603 2.2 123.6 1.0
F25 A:Z5X2603 2.2 121.8 1.0
C22 A:Z5X2603 2.4 121.2 1.0
C27 A:Z5X2603 2.9 120.6 1.0
CD2 A:LEU2336 3.5 113.3 1.0
C21 A:Z5X2603 3.5 121.1 1.0
SG A:CYS2386 3.5 112.5 1.0
CG2 A:VAL2358 4.0 149.7 1.0
CD1 A:ILE2390 4.2 106.5 1.0
C28 A:Z5X2603 4.2 120.1 1.0
CB A:VAL2358 4.3 150.5 1.0
CG1 A:VAL2358 4.6 151.2 1.0
C13 A:Z5X2603 4.6 120.7 1.0
CD1 A:LEU2348 4.7 133.1 1.0
CG A:LEU2336 4.8 111.7 1.0
F31 A:Z5X2603 4.9 119.2 1.0
C12 A:Z5X2603 4.9 120.3 1.0

Fluorine binding site 5 out of 7 in 8gd7

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Fluorine binding site 5 out of 7 in the Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2603

b:117.7
occ:1.00
F30 A:Z5X2603 0.0 117.7 1.0
C29 A:Z5X2603 1.4 119.3 1.0
F31 A:Z5X2603 2.2 119.2 1.0
F32 A:Z5X2603 2.2 120.1 1.0
C28 A:Z5X2603 2.4 120.1 1.0
O11 A:Z5X2603 3.0 119.9 1.0
C12 A:Z5X2603 3.0 120.3 1.0
CD1 A:ILE2362 3.2 133.1 1.0
C27 A:Z5X2603 3.4 120.6 1.0
CA A:CYS2386 3.5 110.3 1.0
CG1 A:ILE2362 3.8 133.4 1.0
CD1 A:ILE2389 3.9 122.2 1.0
C04 A:Z5X2603 4.0 118.5 1.0
C10 A:Z5X2603 4.0 121.2 1.0
CB A:CYS2386 4.1 110.3 1.0
SG A:CYS2386 4.2 112.5 1.0
N A:CYS2386 4.2 108.8 1.0
C03 A:Z5X2603 4.3 119.4 1.0
CB A:ILE2389 4.3 122.2 1.0
C13 A:Z5X2603 4.3 120.7 1.0
O A:ILE2385 4.3 112.5 1.0
O A:CYS2386 4.4 111.3 1.0
CG2 A:ILE2389 4.4 124.1 1.0
C05 A:Z5X2603 4.4 117.2 1.0
C A:CYS2386 4.5 110.1 1.0
C A:ILE2385 4.5 111.7 1.0
N02 A:Z5X2603 4.5 120.8 1.0
C22 A:Z5X2603 4.6 121.2 1.0
CG2 A:ILE2385 4.7 112.6 1.0
O33 A:Z5X2603 4.7 122.5 1.0
CG1 A:ILE2389 4.8 121.5 1.0
CD1 A:PHE2416 4.9 134.0 1.0
C21 A:Z5X2603 4.9 121.1 1.0
C09 A:Z5X2603 5.0 118.8 1.0

Fluorine binding site 6 out of 7 in 8gd7

Go back to Fluorine Binding Sites List in 8gd7
Fluorine binding site 6 out of 7 in the Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2603

b:119.2
occ:1.00
F31 A:Z5X2603 0.0 119.2 1.0
C29 A:Z5X2603 1.4 119.3 1.0
F30 A:Z5X2603 2.2 117.7 1.0
F32 A:Z5X2603 2.2 120.1 1.0
C28 A:Z5X2603 2.4 120.1 1.0
C27 A:Z5X2603 2.7 120.6 1.0
CD1 A:PHE2416 3.4 134.0 1.0
CE1 A:PHE2416 3.5 134.3 1.0
CG2 A:ILE2389 3.6 124.1 1.0
CG1 A:ILE2390 3.7 107.3 1.0
C12 A:Z5X2603 3.7 120.3 1.0
O A:CYS2386 3.7 111.3 1.0
CG A:PHE2416 3.9 133.4 1.0
CB A:ILE2389 3.9 122.2 1.0
CZ A:PHE2416 4.0 134.1 1.0
CD1 A:ILE2390 4.0 106.5 1.0
C22 A:Z5X2603 4.0 121.2 1.0
CA A:CYS2386 4.1 110.3 1.0
SG A:CYS2386 4.1 112.5 1.0
O11 A:Z5X2603 4.2 119.9 1.0
CD2 A:PHE2416 4.3 132.9 1.0
C A:CYS2386 4.3 110.1 1.0
CE2 A:PHE2416 4.4 133.3 1.0
N A:ILE2390 4.5 104.5 1.0
CB A:PHE2416 4.6 133.2 1.0
CB A:CYS2386 4.7 110.3 1.0
C13 A:Z5X2603 4.8 120.7 1.0
CD1 A:ILE2389 4.8 122.2 1.0
CD1 A:ILE2362 4.8 133.1 1.0
C A:ILE2389 4.8 122.3 1.0
C10 A:Z5X2603 4.8 121.2 1.0
F26 A:Z5X2603 4.9 120.3 1.0
C21 A:Z5X2603 4.9 121.1 1.0
CB A:ILE2390 4.9 106.3 1.0
C23 A:Z5X2603 4.9 121.8 1.0
CA A:ILE2389 4.9 121.1 1.0
CG1 A:ILE2389 5.0 121.5 1.0

Fluorine binding site 7 out of 7 in 8gd7

Go back to Fluorine Binding Sites List in 8gd7
Fluorine binding site 7 out of 7 in the Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Loop Deleted Dna Polymerase Theta Polymerase Domain in Complex with Double Strand Dna Overhang and Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2603

b:120.1
occ:1.00
F32 A:Z5X2603 0.0 120.1 1.0
C29 A:Z5X2603 1.4 119.3 1.0
F30 A:Z5X2603 2.2 117.7 1.0
F31 A:Z5X2603 2.2 119.2 1.0
C28 A:Z5X2603 2.4 120.1 1.0
O11 A:Z5X2603 2.8 119.9 1.0
C12 A:Z5X2603 2.9 120.3 1.0
C10 A:Z5X2603 3.0 121.2 1.0
CD1 A:PHE2416 3.1 134.0 1.0
CB A:PHE2416 3.2 133.2 1.0
CG A:PHE2416 3.2 133.4 1.0
O33 A:Z5X2603 3.4 122.5 1.0
C27 A:Z5X2603 3.5 120.6 1.0
N02 A:Z5X2603 3.5 120.8 1.0
CG2 A:ILE2389 3.7 124.1 1.0
C04 A:Z5X2603 3.8 118.5 1.0
C03 A:Z5X2603 3.9 119.4 1.0
CE1 A:PHE2416 4.0 134.3 1.0
CD2 A:PHE2416 4.2 132.9 1.0
C13 A:Z5X2603 4.2 120.7 1.0
CD1 A:ILE2389 4.3 122.2 1.0
CA A:PHE2416 4.3 134.9 1.0
C01 A:Z5X2603 4.4 122.0 1.0
CB A:ILE2389 4.4 122.2 1.0
C22 A:Z5X2603 4.6 121.2 1.0
C05 A:Z5X2603 4.8 117.2 1.0
CZ A:PHE2416 4.8 134.1 1.0
CE2 A:PHE2416 4.9 133.3 1.0
CG1 A:ILE2389 4.9 121.5 1.0
C21 A:Z5X2603 4.9 121.1 1.0

Reference:

W.Fried, M.Tyagi, L.Minakhin, G.Chandramouly, T.Tredinnick, M.Ramanjulu, W.Auerbacher, M.Calbert, T.Rusanov, T.Hoang, N.Borisonnik, R.Betsch, J.J.Krais, Y.Wang, U.M.Vekariya, J.Gordon, G.Morton, T.Kent, T.Skorski, N.Johnson, W.Childers, X.S.Chen, R.T.Pomerantz. Discovery of A Small-Molecule Inhibitor That Traps Pol Theta on Dna and Synergizes with Parp Inhibitors. Nat Commun V. 15 2862 2024.
ISSN: ESSN 2041-1723
PubMed: 38580648
DOI: 10.1038/S41467-024-46593-1
Page generated: Wed Jul 16 04:59:21 2025

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