Iodine in PDB 4euu: Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172

All present enzymatic activity of Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172:
2.7.11.1;

The structure of Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172, PDB code: 4euu was solved by X.Ma, E.Helgason, Q.T.Phung, C.L.Quan, R.S.Iyer, M.W.Lee, K.K.Bowman, M.A.Starovasnik, E.C.Dueber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	76.095, 76.095, 130.945, 90.00, 90.00, 120.00
R / Rfree (%)	16.9 / 19.4

The binding sites of Iodine atom in the Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172 (pdb code 4euu). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172, PDB code: 4euu:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:33.9 occ:0.85 I01 A:BX7401 0.0 33.9 0.8 C28 A:BX7401 2.1 24.3 1.0 C30 A:BX7401 3.0 22.3 1.0 C26 A:BX7401 3.1 22.0 1.0 N07 A:BX7401 3.3 24.4 1.0 OG1 A:THR156 3.6 32.4 1.0 CE A:MET86 3.6 44.2 1.0 SD A:MET86 3.8 47.7 1.0 CB A:ALA36 3.8 28.3 1.0 I A:IOD402 3.9 38.3 0.1 CG1 A:VAL68 4.1 32.8 1.0 CB A:MET86 4.2 33.2 1.0 O A:GLU87 4.3 33.7 1.0 N11 A:BX7401 4.3 26.9 1.0 O04 A:BX7401 4.3 30.0 1.0 N10 A:BX7401 4.4 25.4 1.0 CG2 A:THR156 4.4 27.4 1.0 CB A:THR156 4.4 33.2 1.0 CG1 A:VAL23 4.6 24.7 1.0 CG A:MET86 4.8 40.1 1.0 C21 A:BX7401 4.8 22.6 1.0 C27 A:BX7401 4.8 24.4 1.0 CB A:VAL68 4.9 32.8 1.0

Iodine binding site 2 out of 4 in the Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172 within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:38.3 occ:0.15 O04 A:BX7401 2.7 30.0 1.0 O A:HOH690 3.0 40.4 1.0 OG1 A:THR156 3.2 32.4 1.0 N A:ASP157 3.3 31.5 1.0 CA A:ASP157 3.4 31.9 1.0 S02 A:BX7401 3.7 40.0 1.0 C29 A:BX7401 3.7 25.9 1.0 CE A:MET86 3.7 44.2 1.0 CD A:LYS38 3.9 33.0 1.0 I01 A:BX7401 3.9 33.9 0.8 NZ A:LYS38 4.0 38.3 1.0 SD A:MET86 4.0 47.7 1.0 CB A:ASP157 4.1 30.4 1.0 C31 A:BX7401 4.2 32.5 1.0 CG2 A:THR156 4.2 27.4 1.0 CB A:THR156 4.2 33.2 1.0 CG2 A:VAL23 4.4 25.6 1.0 C A:THR156 4.4 31.8 1.0 CE A:LYS38 4.6 38.2 1.0 C A:ASP157 4.7 34.6 1.0 OE2 A:GLU55 4.7 44.8 1.0 N A:PHE158 4.8 32.6 1.0 CG A:ASP157 4.8 36.7 1.0 N07 A:BX7401 4.8 24.4 1.0 OD1 A:ASP157 4.8 39.6 1.0 CA A:THR156 4.9 31.2 1.0 N09 A:BX7401 5.0 28.3 1.0

Iodine binding site 3 out of 4 in the Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172 within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:29.2 occ:0.80 I01 B:BX7401 0.0 29.2 0.8 C28 B:BX7401 2.1 23.6 1.0 C30 B:BX7401 3.0 23.3 1.0 C26 B:BX7401 3.1 21.8 1.0 CE B:MET86 3.4 47.1 1.0 N07 B:BX7401 3.4 17.8 1.0 OG1 B:THR156 3.6 30.0 1.0 SD B:MET86 3.8 39.4 1.0 CB B:ALA36 3.9 26.3 1.0 I B:IOD402 3.9 43.2 0.2 CG1 B:VAL68 4.1 28.7 1.0 CB B:MET86 4.2 27.1 1.0 O B:GLU87 4.2 28.9 1.0 N11 B:BX7401 4.3 22.4 1.0 CG2 B:THR156 4.3 25.6 1.0 O04 B:BX7401 4.4 26.0 1.0 N10 B:BX7401 4.4 23.5 1.0 CB B:THR156 4.4 27.2 1.0 CG1 B:VAL23 4.6 25.8 1.0 CG B:MET86 4.7 34.5 1.0 C27 B:BX7401 4.8 18.5 1.0 C21 B:BX7401 4.9 18.0 1.0 CB B:VAL68 4.9 27.5 1.0

Iodine binding site 4 out of 4 in the Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structure of Bx-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on SER172 within 5.0Å range: probe atom residue distance (Å) B Occ B:I402 b:43.2 occ:0.20 O B:HOH519 2.8 31.1 1.0 O04 B:BX7401 2.8 26.0 1.0 OG1 B:THR156 3.2 30.0 1.0 N B:ASP157 3.3 25.3 1.0 CA B:ASP157 3.4 27.4 1.0 CE B:MET86 3.5 47.1 1.0 CD B:LYS38 3.8 28.2 1.0 SD B:MET86 3.8 39.4 1.0 C29 B:BX7401 3.9 20.7 1.0 I01 B:BX7401 3.9 29.2 0.8 S02 B:BX7401 3.9 34.3 1.0 NZ B:LYS38 4.0 32.2 1.0 CB B:ASP157 4.1 28.1 1.0 CG2 B:THR156 4.3 25.6 1.0 CB B:THR156 4.3 27.2 1.0 C31 B:BX7401 4.4 29.1 1.0 CE B:LYS38 4.5 35.4 1.0 C B:THR156 4.5 26.6 1.0 O B:HOH648 4.6 40.2 1.0 OE2 B:GLU55 4.6 35.3 1.0 C B:ASP157 4.6 28.0 1.0 CG2 B:VAL23 4.6 24.0 1.0 N B:PHE158 4.6 27.0 1.0 OD1 B:ASP157 4.7 33.6 1.0 CG B:ASP157 4.8 36.9 1.0 CA B:THR156 4.9 26.1 1.0 CG B:LYS38 5.0 25.5 1.0 CB B:LYS38 5.0 22.1 1.0

X.Ma, E.Helgason, Q.T.Phung, C.L.Quan, R.S.Iyer, M.W.Lee, K.K.Bowman, M.A.Starovasnik, E.C.Dueber. Molecular Basis of Tank-Binding Kinase 1 Activation By Transautophosphorylation. Proc.Natl.Acad.Sci.Usa V. 109 9378 2012.
ISSN: ISSN 0027-8424
PubMed: 22619329
DOI: 10.1073/PNAS.1121552109