Iodine in PDB 5qhj: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A

The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A, PDB code: 5qhj was solved by D.M.Pinkas, J.C.Bufton, A.E.Fox, R.Talon, T.Krojer, A.Douangamath, P.Collins, R.Zhang, F.Von Delft, C.Bountra, C.H.Arrowsmith, A.Edwards, A.N.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.09 / 1.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.630, 74.270, 63.490, 90.00, 96.45, 90.00
R / Rfree (%)	17.1 / 21.3

The binding sites of Iodine atom in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A (pdb code 5qhj). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A, PDB code: 5qhj:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:36.5 occ:1.00 O A:HOH487 3.3 52.9 1.0 O A:HOH447 3.4 18.9 1.0 CB A:LYS141 3.8 16.7 1.0 CG A:LYS141 3.8 20.4 1.0 CA A:LYS141 3.9 14.9 1.0 CD A:LYS144 4.1 19.8 1.0 N A:LYS141 4.5 12.6 1.0 CD A:LYS141 4.6 24.7 1.0 CE A:LYS144 4.7 19.9 1.0 CB A:LYS144 5.0 17.1 1.0

Iodine binding site 2 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:0.2 occ:1.00 OG A:SER249 3.4 23.0 1.0 O A:HOH527 3.4 44.8 1.0 NE2 A:HIS254 3.4 18.5 1.0 O B:HOH447 3.8 57.5 1.0 CE A:MET247 4.0 23.2 1.0 CB A:SER249 4.0 22.5 1.0 CD2 A:HIS254 4.3 20.1 1.0 CE1 A:HIS254 4.3 21.0 1.0 SD A:MET247 4.5 33.3 1.0

Iodine binding site 3 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:0.5 occ:1.00 CE2 A:PHE163 4.2 22.9 1.0 O A:HOH537 4.3 25.6 1.0 CB A:CYS197 4.4 33.9 1.0 CD2 A:PHE163 4.5 23.6 1.0 CB A:GLN195 4.6 31.1 1.0 O A:GLN195 4.7 34.8 1.0 SG A:CYS197 4.8 39.6 1.0 CG2 A:VAL167 4.9 18.1 1.0

Iodine binding site 4 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human FAM83B in Complex with FMOPL000709A within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:38.1 occ:1.00 O A:HOH502 3.3 53.2 1.0 N A:VAL282 3.5 16.4 1.0 CA A:CYS281 3.9 18.1 1.0 CB A:CYS281 4.0 19.2 1.0 NH2 A:ARG208 4.2 14.6 1.0 C A:CYS281 4.2 18.5 1.0 SG A:CYS281 4.3 27.2 1.0 CB A:VAL282 4.3 20.8 1.0 CG2 A:VAL282 4.5 23.6 1.0 CA A:VAL282 4.5 18.6 1.0 O A:VAL282 4.9 21.1 1.0

D.M.Pinkas, J.C.Bufton, A.E.Fox, R.Talon, T.Krojer, A.Douangamath, P.Collins, R.Zhang, F.Von Delft, C.Bountra, C.H.Arrowsmith, A.Edwards, A.N.Bullock. Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) To Be Published.