Iodine in PDB 4eut: Structure of Bx-795 Complexed with Unphosphorylated Human TBK1 Kinase- Uld Domain

All present enzymatic activity of Structure of Bx-795 Complexed with Unphosphorylated Human TBK1 Kinase- Uld Domain:
2.7.11.1;

The structure of Structure of Bx-795 Complexed with Unphosphorylated Human TBK1 Kinase- Uld Domain, PDB code: 4eut 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 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	89.915, 60.214, 116.716, 90.00, 94.05, 90.00
R / Rfree (%)	21.4 / 25.7

The binding sites of Iodine atom in the Structure of Bx-795 Complexed with Unphosphorylated Human TBK1 Kinase- Uld Domain (pdb code 4eut). 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 Unphosphorylated Human TBK1 Kinase- Uld Domain, PDB code: 4eut:
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 Unphosphorylated Human TBK1 Kinase- Uld Domain


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 Unphosphorylated Human TBK1 Kinase- Uld Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:74.1 occ:0.60 I01 A:BX7401 0.0 74.1 0.6 I A:IOD402 2.1 83.5 0.4 C28 A:BX7401 2.1 65.5 1.0 C26 A:BX7401 3.1 65.6 1.0 C30 A:BX7401 3.2 66.5 1.0 N07 A:BX7401 3.4 65.9 1.0 CE A:MET86 3.5 66.0 1.0 OG1 A:THR156 3.5 51.0 1.0 CG A:MET86 4.0 61.6 1.0 CB A:MET86 4.1 59.9 1.0 CG2 A:THR156 4.3 50.4 1.0 O04 A:BX7401 4.3 67.3 1.0 CG1 A:VAL23 4.4 58.0 1.0 N10 A:BX7401 4.4 62.4 1.0 N11 A:BX7401 4.5 61.9 1.0 CB A:THR156 4.5 51.4 1.0 CB A:ALA36 4.5 57.8 1.0 CG1 A:VAL68 4.5 60.4 1.0 SD A:MET86 4.6 66.6 1.0 CG2 A:VAL23 4.8 56.4 1.0 C21 A:BX7401 4.8 64.6 1.0 C27 A:BX7401 5.0 61.0 1.0

Iodine binding site 2 out of 4 in the Structure of Bx-795 Complexed with Unphosphorylated Human TBK1 Kinase- Uld Domain


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 Unphosphorylated Human TBK1 Kinase- Uld Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:83.5 occ:0.40 I01 A:BX7401 2.1 74.1 0.6 O04 A:BX7401 2.9 67.3 1.0 OG1 A:THR156 3.4 51.0 1.0 N A:ASP157 3.7 50.0 1.0 N07 A:BX7401 3.7 65.9 1.0 O A:HOH517 3.7 54.5 1.0 C28 A:BX7401 3.8 65.5 1.0 CA A:ASP157 3.9 50.0 1.0 CG2 A:THR156 3.9 50.4 1.0 C29 A:BX7401 4.1 67.0 1.0 CG2 A:VAL23 4.2 56.4 1.0 C26 A:BX7401 4.2 65.6 1.0 CE A:MET86 4.3 66.0 1.0 CB A:THR156 4.3 51.4 1.0 CD A:LYS38 4.3 54.4 1.0 CB A:ASP157 4.5 49.4 1.0 NZ A:LYS38 4.6 65.3 1.0 S02 A:BX7401 4.6 67.4 1.0 C A:THR156 4.8 50.1 1.0 C31 A:BX7401 4.9 67.5 1.0 C21 A:BX7401 4.9 64.6 1.0 CG1 A:VAL23 4.9 58.0 1.0 CE A:LYS38 5.0 59.8 1.0

Iodine binding site 3 out of 4 in the Structure of Bx-795 Complexed with Unphosphorylated Human TBK1 Kinase- Uld Domain


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 Unphosphorylated Human TBK1 Kinase- Uld Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:64.0 occ:0.70 I01 B:BX7401 0.0 64.0 0.7 C28 B:BX7401 2.2 51.5 1.0 I B:IOD402 2.9 48.4 0.3 C30 B:BX7401 3.1 55.4 1.0 C26 B:BX7401 3.3 52.7 1.0 OG1 B:THR156 3.5 49.9 1.0 SD B:MET86 3.7 67.4 1.0 CE B:MET86 3.7 69.5 1.0 N07 B:BX7401 3.7 51.4 1.0 O04 B:BX7401 4.1 48.9 1.0 CG1 B:VAL23 4.1 49.5 1.0 CB B:ALA36 4.3 47.3 1.0 CG2 B:THR156 4.4 47.9 1.0 CG2 B:VAL23 4.4 49.5 1.0 CG1 B:VAL68 4.4 45.1 1.0 CB B:THR156 4.5 48.4 1.0 N11 B:BX7401 4.5 52.2 1.0 CB B:MET86 4.5 54.2 1.0 N10 B:BX7401 4.5 51.7 1.0 CG B:MET86 4.8 58.7 1.0 CB B:VAL23 4.9 51.2 1.0

Iodine binding site 4 out of 4 in the Structure of Bx-795 Complexed with Unphosphorylated Human TBK1 Kinase- Uld Domain


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 Unphosphorylated Human TBK1 Kinase- Uld Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:I402 b:48.4 occ:0.30 O04 B:BX7401 2.3 48.9 1.0 I01 B:BX7401 2.9 64.0 0.7 CE B:LYS38 3.3 53.2 1.0 C29 B:BX7401 3.4 51.8 1.0 OG1 B:THR156 3.5 49.9 1.0 N B:ASP157 3.5 49.0 1.0 CA B:ASP157 3.7 50.4 1.0 S02 B:BX7401 3.8 60.1 1.0 CG2 B:THR156 3.8 47.9 1.0 CG2 B:VAL23 3.8 49.5 1.0 O B:HOH504 3.8 43.9 1.0 NZ B:LYS38 3.9 55.8 1.0 N07 B:BX7401 4.0 51.4 1.0 C31 B:BX7401 4.0 56.5 1.0 CB B:ASP157 4.1 50.9 1.0 C28 B:BX7401 4.2 51.5 1.0 CD B:LYS38 4.2 51.8 1.0 CB B:THR156 4.3 48.4 1.0 C26 B:BX7401 4.6 52.7 1.0 N09 B:BX7401 4.6 48.7 1.0 C B:THR156 4.6 48.1 1.0 C23 B:BX7401 4.7 47.4 1.0 CG B:ASP157 4.8 58.9 1.0 CG B:LYS38 4.9 49.2 1.0 OD1 B:ASP157 5.0 60.4 1.0 CB B:VAL23 5.0 51.2 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