Iodine in PDB 6g3y: Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675

All present enzymatic activity of Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675:
4.2.99.18;

The structure of Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675, PDB code: 6g3y was solved by G.Masuyer, T.Helleday, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.58 / 2.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.817, 81.357, 169.157, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 28.2

The structure of Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675 also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Iodine atom in the Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675 (pdb code 6g3y). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675, PDB code: 6g3y:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:73.7 occ:1.00 I21 A:ELB401 0.0 73.7 1.0 C20 A:ELB401 2.1 65.3 1.0 C22 A:ELB401 3.0 63.0 1.0 C19 A:ELB401 3.0 61.6 1.0 CD2 A:LEU256 3.5 37.7 1.0 O A:GLY312 3.5 41.1 1.0 N A:ALA316 3.7 41.2 1.0 CA A:ALA316 3.9 42.3 1.0 CB A:ALA316 4.0 41.9 1.0 CB A:GLN315 4.0 43.1 1.0 CD A:GLN315 4.0 47.3 1.0 CG A:GLN315 4.1 45.2 1.0 NE2 A:GLN315 4.1 48.8 1.0 C A:GLN315 4.2 41.9 1.0 C23 A:ELB401 4.3 60.9 1.0 C18 A:ELB401 4.3 58.6 1.0 CD A:PRO266 4.4 39.8 1.0 OE1 A:GLN315 4.4 49.5 1.0 CE A:MET257 4.6 46.1 1.0 C A:GLY312 4.6 40.0 1.0 CD2 A:PHE319 4.6 42.2 1.0 CA A:GLN315 4.7 42.7 1.0 O A:GLN315 4.7 43.9 1.0 CG A:PRO266 4.8 39.0 1.0 C17 A:ELB401 4.8 59.4 1.0 CE2 A:PHE319 4.9 42.3 1.0 CG A:LEU256 4.9 38.4 1.0

Iodine binding site 2 out of 3 in the Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675 within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:88.6 occ:1.00 I21 B:ELB401 0.0 88.6 1.0 C20 B:ELB401 2.1 74.5 1.0 C19 B:ELB401 3.0 71.4 1.0 C22 B:ELB401 3.0 72.5 1.0 O B:GLY312 3.4 42.8 1.0 N B:ALA316 3.6 47.0 1.0 CD2 B:LEU256 3.6 46.7 1.0 CA B:ALA316 3.9 47.6 1.0 CD B:GLN315 3.9 49.6 1.0 CB B:GLN315 3.9 48.0 1.0 CB B:ALA316 3.9 48.2 1.0 CG B:GLN315 3.9 48.8 1.0 C B:GLN315 4.1 48.1 1.0 OE1 B:GLN315 4.2 55.9 1.0 NE2 B:GLN315 4.2 49.6 1.0 C18 B:ELB401 4.3 69.9 1.0 C23 B:ELB401 4.3 70.3 1.0 CD2 B:PHE319 4.4 48.7 1.0 C B:GLY312 4.5 43.1 1.0 CD B:PRO266 4.6 52.4 1.0 CA B:GLN315 4.6 48.1 1.0 CE2 B:PHE319 4.6 49.3 1.0 O B:GLN315 4.7 49.7 1.0 CE B:MET257 4.8 59.1 1.0 C17 B:ELB401 4.9 70.8 1.0 CG B:PRO266 4.9 52.9 1.0 CA B:GLY312 5.0 42.8 1.0

Iodine binding site 3 out of 3 in the Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of the Mouse 8-Oxoguanine Dna Glycosylase MOGG1 in Complex with Ligand TH5675 within 5.0Å range: probe atom residue distance (Å) B Occ C:I401 b:0.1 occ:1.00 I21 C:ELB401 0.0 0.1 1.0 C20 C:ELB401 2.1 0.2 1.0 C19 C:ELB401 3.0 0.2 1.0 C22 C:ELB401 3.1 99.5 1.0 O C:GLY312 3.5 67.8 1.0 CD2 C:LEU256 3.6 67.8 1.0 N C:ALA316 3.6 53.5 1.0 CD C:GLN315 3.8 58.2 1.0 OE1 C:GLN315 3.9 63.9 1.0 CA C:ALA316 3.9 54.4 1.0 CB C:ALA316 3.9 54.8 1.0 CB C:GLN315 3.9 55.3 1.0 CG C:GLN315 4.0 55.3 1.0 C C:GLN315 4.2 53.9 1.0 NE2 C:GLN315 4.2 59.2 1.0 C18 C:ELB401 4.3 97.4 1.0 C23 C:ELB401 4.4 96.5 1.0 C C:GLY312 4.5 67.6 1.0 CD C:PRO266 4.6 67.1 1.0 CE C:MET257 4.7 68.4 1.0 CD2 C:PHE319 4.7 66.6 1.0 CA C:GLN315 4.7 56.1 1.0 O C:HOH501 4.8 56.9 1.0 O C:GLN315 4.8 51.8 1.0 CG C:PRO266 4.9 68.2 1.0 C17 C:ELB401 4.9 93.2 1.0 CE2 C:PHE319 4.9 67.4 1.0 CA C:GLY312 5.0 69.3 1.0

T.Visnes, A.Cazares-Korner, W.Hao, O.Wallner, G.Masuyer, O.Loseva, O.Mortusewicz, E.Wiita, A.Sarno, A.Manoilov, J.Astorga-Wells, A.S.Jemth, L.Pan, K.Sanjiv, S.Karsten, C.Gokturk, M.Grube, E.J.Homan, B.M.F.Hanna, C.B.J.Paulin, T.Pham, A.Rasti, U.W.Berglund, C.Von Nicolai, C.Benitez-Buelga, T.Koolmeister, D.Ivanic, P.Iliev, M.Scobie, H.E.Krokan, P.Baranczewski, P.Artursson, M.Altun, A.J.Jensen, C.Kalderen, X.Ba, R.A.Zubarev, P.Stenmark, I.Boldogh, T.Helleday. Small-Molecule Inhibitor of OGG1 Suppresses Proinflammatory Gene Expression and Inflammation. Science V. 362 834 2018.
ISSN: ESSN 1095-9203
PubMed: 30442810
DOI: 10.1126/SCIENCE.AAR8048