Iodine in PDB 7crf: Crystal Structure of Human TLR8 in Complex with Cu-CPD107

The structure of Crystal Structure of Human TLR8 in Complex with Cu-CPD107, PDB code: 7crf was solved by K.Sakaniwa, H.Tanji, U.Ohto, T.Shimizu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.71 / 2.89
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.342, 99.965, 140.918, 90, 105.62, 90
R / Rfree (%)	21 / 26.8

The binding sites of Iodine atom in the Crystal Structure of Human TLR8 in Complex with Cu-CPD107 (pdb code 7crf). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Human TLR8 in Complex with Cu-CPD107, PDB code: 7crf:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Human TLR8 in Complex with Cu-CPD107


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Human TLR8 in Complex with Cu-CPD107 within 5.0Å range: probe atom residue distance (Å) B Occ A:I1001 b:123.4 occ:1.00 I A:GD01001 0.0 123.4 1.0 C7 A:GD01001 2.2 82.6 1.0 N1 A:GD01001 3.1 82.8 1.0 C6 A:GD01001 3.3 74.5 1.0 C1 A:GD01001 3.9 68.6 1.0 CA B:GLY351 3.9 72.1 1.0 C A:GD01001 4.0 68.0 1.0 CD1 A:PHE495 4.1 49.5 1.0 N B:GLY351 4.1 74.2 1.0 NE2 A:GLN519 4.2 62.9 1.0 O A:VAL520 4.2 61.6 1.0 C8 A:GD01001 4.3 75.4 1.0 N A:GD01001 4.4 73.5 1.0 CG B:LYS350 4.5 66.6 1.0 CD A:GLN519 4.7 65.9 1.0 CB A:PHE495 4.7 56.6 1.0 CG2 A:VAL520 4.7 74.6 1.0 CB A:GLN519 4.7 67.9 1.0 CG A:PHE495 4.8 50.6 1.0 CE1 A:PHE495 4.8 52.4 1.0 CE B:LYS350 4.9 75.8 1.0 C B:LYS350 4.9 71.7 1.0 C3 A:GD01001 5.0 67.7 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Human TLR8 in Complex with Cu-CPD107


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Human TLR8 in Complex with Cu-CPD107 within 5.0Å range: probe atom residue distance (Å) B Occ B:I1001 b:111.9 occ:1.00 I B:GD01001 0.0 111.9 1.0 C7 B:GD01001 2.2 78.6 1.0 N1 B:GD01001 3.1 76.8 1.0 C6 B:GD01001 3.4 70.1 1.0 C1 B:GD01001 3.9 66.8 1.0 C B:GD01001 4.0 66.1 1.0 CA A:GLY351 4.1 63.6 1.0 NE2 B:GLN519 4.1 60.4 1.0 O B:VAL520 4.1 53.0 1.0 N A:GLY351 4.2 59.1 1.0 C8 B:GD01001 4.3 67.4 1.0 CD1 B:PHE495 4.3 56.5 1.0 CG A:LYS350 4.3 48.5 1.0 N B:GD01001 4.4 64.9 1.0 CD B:GLN519 4.7 62.1 1.0 CB B:GLN519 4.8 59.9 1.0 CB B:PHE495 4.8 56.9 1.0 CD A:LYS350 4.9 52.2 1.0 C A:LYS350 4.9 56.5 1.0 CG B:PHE495 5.0 55.0 1.0

S.Jiang, A.Csakai, C.Smith, H.Tanji, K.Sakaniwa, Y.Yang, J.Huang, Y.Fang, C.Shi, S.Soti, U.Ohto, S.Shen, F.Deng, T.Shimizu, H.Yin. Incognito Tetrasubstituted Imidazoles: Antigen- and Location-Specific Toll-Like Receptor 8 Agonists To Be Published.