Manganese in PDB 7u8y: TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics

Enzymatic activity of TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics

All present enzymatic activity of TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics:
3.1.11.2;

Protein crystallography data

The structure of TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics, PDB code: 7u8y was solved by W.O.Hemphill, S.E.Harvey, S.R.Simpson, T.L.Smalley, F.R.Salsbury, F.W.Perrino, T.Hollis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.50 / 2.22
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 127.555, 127.555, 80.01, 90, 90, 120
R / Rfree (%) 18.1 / 22.2

Manganese Binding Sites:

The binding sites of Manganese atom in the TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics (pdb code 7u8y). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics, PDB code: 7u8y:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in 7u8y

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Manganese binding site 1 out of 4 in the TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn303

b:42.9
occ:1.00
 O A:HOH433 2.0 33.4 1.0
O A:HOH404 2.0 37.6 1.0
O3 A:AZN302 2.0 49.9 1.0
O A:HOH420 2.0 32.1 1.0
OD1 A:ASP18 2.1 34.9 1.0
O6 A:AZN302 2.3 59.4 1.0
C10 A:AZN302 3.1 50.0 1.0
CG A:ASP18 3.2 38.0 1.0
S1 A:AZN302 3.2 54.1 1.0
C13 A:AZN302 3.5 59.1 1.0
MN A:MN304 3.5 39.0 1.0
OD2 A:ASP18 3.5 37.4 1.0
O5 A:AZN302 3.5 56.6 1.0
O A:HOH409 4.0 34.0 1.0
OD2 A:ASP130 4.1 48.9 1.0
O A:HIS124 4.2 41.0 1.0
C12 A:AZN301 4.2 120.3 1.0
C5 A:AZN302 4.2 53.8 1.0
O A:HOH444 4.4 35.4 1.0
OD1 A:ASP130 4.4 53.8 1.0
O A:LEU19 4.4 42.0 1.0
CB A:ASP18 4.5 33.7 1.0
OD2 A:ASP200 4.5 31.9 1.0
O1 A:AZN302 4.6 57.4 1.0
CG A:ASP130 4.7 46.6 1.0
O4 A:AZN302 4.7 59.6 1.0
O A:HOH447 4.8 50.7 1.0
N A:LEU19 4.8 35.9 1.0
CB A:ASP200 4.8 31.9 1.0
C7 A:AZN301 4.9 108.7 1.0
C9 A:AZN302 4.9 62.3 1.0
CA A:ASP18 4.9 33.0 1.0

Manganese binding site 2 out of 4 in 7u8y

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Manganese binding site 2 out of 4 in the TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn304

b:39.0
occ:1.00
 OD2 A:ASP200 2.1 31.9 1.0
OD2 A:ASP18 2.1 37.4 1.0
O3 A:AZN302 2.2 49.9 1.0
OE2 A:GLU20 2.3 36.0 1.0
O1 A:AZN302 2.5 57.4 1.0
C10 A:AZN302 3.1 50.0 1.0
CG A:ASP18 3.1 38.0 1.0
CG A:ASP200 3.1 33.1 1.0
CD A:GLU20 3.1 39.2 1.0
C5 A:AZN302 3.2 53.8 1.0
OD1 A:ASP18 3.4 34.9 1.0
OE1 A:GLU20 3.4 39.7 1.0
MN A:MN303 3.5 42.9 1.0
O A:LEU19 3.6 42.0 1.0
CB A:ASP200 3.6 31.9 1.0
O A:THR196 4.0 30.8 1.0
O A:HOH433 4.1 33.4 1.0
CA A:HIS195 4.2 39.1 1.0
O A:HOH404 4.2 37.6 1.0
O A:HOH447 4.2 50.7 1.0
OD1 A:ASP200 4.2 33.7 1.0
C A:LEU19 4.4 36.3 1.0
C A:THR196 4.4 31.3 1.0
CG A:GLU20 4.4 36.5 1.0
C13 A:AZN302 4.5 59.1 1.0
CB A:ASP18 4.5 33.7 1.0
C A:HIS195 4.5 37.9 1.0
C2 A:AZN302 4.6 67.2 1.0
N A:THR196 4.7 34.5 1.0
N A:HIS195 4.7 40.6 1.0
CA A:ALA197 4.7 27.6 1.0
N A:ALA197 4.8 31.3 1.0
N A:LEU19 4.9 35.9 1.0
O A:AZN302 4.9 55.3 1.0
N A:GLU20 5.0 36.1 1.0

Manganese binding site 3 out of 4 in 7u8y

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Manganese binding site 3 out of 4 in the TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn303

b:32.0
occ:1.00
 OD2 B:ASP18 2.1 28.3 1.0
OD2 B:ASP200 2.1 27.3 1.0
O1 B:AZN301 2.1 48.4 1.0
O3 B:AZN301 2.2 28.7 1.0
OE2 B:GLU20 2.3 29.7 1.0
C10 B:AZN301 2.9 29.3 1.0
C5 B:AZN301 3.0 35.8 1.0
CG B:ASP18 3.1 32.1 1.0
CD B:GLU20 3.2 31.4 1.0
CG B:ASP200 3.2 29.5 1.0
OD1 B:ASP18 3.4 33.5 1.0
OE1 B:GLU20 3.5 27.7 1.0
O B:LEU19 3.6 29.6 1.0
MN B:MN304 3.6 32.3 1.0
CB B:ASP200 3.7 26.1 1.0
O B:HOH445 3.7 46.8 1.0
O B:THR196 4.1 30.8 1.0
CA B:HIS195 4.2 43.0 1.0
O B:HOH407 4.2 26.9 1.0
O B:HOH435 4.2 33.2 1.0
OD1 B:ASP200 4.3 29.6 1.0
C13 B:AZN301 4.3 39.1 1.0
C B:LEU19 4.4 28.9 1.0
C2 B:AZN301 4.4 44.1 1.0
CG B:GLU20 4.5 28.2 1.0
CB B:ASP18 4.5 27.4 1.0
C B:THR196 4.5 27.7 1.0
C B:HIS195 4.6 41.2 1.0
N B:HIS195 4.7 51.3 1.0
N B:THR196 4.7 34.1 1.0
CA B:ALA197 4.8 25.2 1.0
O B:AZN301 4.8 42.9 1.0
N B:ALA197 4.9 27.1 1.0
N B:LEU19 4.9 29.3 1.0
N B:GLU20 5.0 26.2 1.0

Manganese binding site 4 out of 4 in 7u8y

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Manganese binding site 4 out of 4 in the TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn304

b:32.3
occ:1.00
 O B:HOH414 2.0 25.2 1.0
O B:HOH407 2.1 26.9 1.0
O3 B:AZN301 2.1 28.7 1.0
O B:HOH435 2.1 33.2 1.0
OD1 B:ASP18 2.2 33.5 1.0
O5 B:AZN301 2.2 39.5 1.0
S1 B:AZN301 3.1 37.9 1.0
C10 B:AZN301 3.1 29.3 1.0
CG B:ASP18 3.2 32.1 1.0
C13 B:AZN301 3.5 39.1 1.0
O4 B:AZN301 3.5 36.8 1.0
MN B:MN303 3.6 32.0 1.0
OD2 B:ASP18 3.6 28.3 1.0
OD2 B:ASP130 4.0 44.0 1.0
O B:HOH426 4.0 23.0 1.0
O B:HIS124 4.2 30.4 1.0
OD1 B:ASP130 4.2 38.2 1.0
C5 B:AZN301 4.3 35.8 1.0
C12 B:AZN302 4.3 51.3 1.0
O B:LEU19 4.3 29.6 1.0
O B:HOH457 4.4 29.7 1.0
CB B:ASP18 4.5 27.4 1.0
CG B:ASP130 4.5 35.1 1.0
O1 B:AZN301 4.6 48.4 1.0
O6 B:AZN301 4.6 43.8 1.0
OD2 B:ASP200 4.6 27.3 1.0
C14 B:AZN302 4.7 54.1 1.0
O B:HOH445 4.7 46.8 1.0
N B:LEU19 4.8 29.3 1.0
C9 B:AZN301 4.8 38.9 1.0
CA B:ASP18 4.9 25.3 1.0

Reference:

W.O.Hemphill, S.E.Harvey, S.R.Simpson, T.L.Smalley, F.R.Salsbury, F.W.Perrino, T.Hollis. TREX1 Structural Studies Capture Small Molecule Inhibition and Implicate Novel Dna Dynamics To Be Published.
Page generated: Fri Apr 7 12:37:42 2023

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