Iodine in PDB 6koc: X-Ray Structure of the Proton-Pumping Cytochrome AA3-600 Menaquinol Oxidase From Bacillus Subtilis Complexed with 3-Iodo-N-Oxo-2-Heptyl- 4-Hydroxyquinoline

The structure of X-Ray Structure of the Proton-Pumping Cytochrome AA3-600 Menaquinol Oxidase From Bacillus Subtilis Complexed with 3-Iodo-N-Oxo-2-Heptyl- 4-Hydroxyquinoline, PDB code: 6koc was solved by J.Xu, Z.Ding, B.Liu, J.Li, R.B.Gennis, J.Zhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.27 / 3.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	113.930, 162.200, 151.320, 90.00, 109.76, 90.00
R / Rfree (%)	32.5 / 36.9

The structure of X-Ray Structure of the Proton-Pumping Cytochrome AA3-600 Menaquinol Oxidase From Bacillus Subtilis Complexed with 3-Iodo-N-Oxo-2-Heptyl- 4-Hydroxyquinoline also contains other interesting chemical elements:

Iron	(Fe)	4 atoms
Copper	(Cu)	2 atoms

The binding sites of Iodine atom in the X-Ray Structure of the Proton-Pumping Cytochrome AA3-600 Menaquinol Oxidase From Bacillus Subtilis Complexed with 3-Iodo-N-Oxo-2-Heptyl- 4-Hydroxyquinoline (pdb code 6koc). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the X-Ray Structure of the Proton-Pumping Cytochrome AA3-600 Menaquinol Oxidase From Bacillus Subtilis Complexed with 3-Iodo-N-Oxo-2-Heptyl- 4-Hydroxyquinoline, PDB code: 6koc:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the X-Ray Structure of the Proton-Pumping Cytochrome AA3-600 Menaquinol Oxidase From Bacillus Subtilis Complexed with 3-Iodo-N-Oxo-2-Heptyl- 4-Hydroxyquinoline


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of X-Ray Structure of the Proton-Pumping Cytochrome AA3-600 Menaquinol Oxidase From Bacillus Subtilis Complexed with 3-Iodo-N-Oxo-2-Heptyl- 4-Hydroxyquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:I1004 b:0.7 occ:1.00 I20 A:IHQ1004 0.0 0.7 1.0 C8 A:IHQ1004 2.1 0.4 1.0 C9 A:IHQ1004 3.1 0.5 1.0 C7 A:IHQ1004 3.1 0.4 1.0 O12 A:IHQ1004 3.3 0.9 1.0 C13 A:IHQ1004 3.3 0.9 1.0 CE A:MET77 3.7 70.9 1.0 CG2 A:ILE16 3.8 0.3 1.0 OE1 A:GLN20 3.9 0.6 1.0 SD A:MET77 4.2 69.8 1.0 CZ A:PHE156 4.2 0.4 1.0 CD A:GLN20 4.2 0.5 1.0 N10 A:IHQ1004 4.4 0.1 1.0 C6 A:IHQ1004 4.5 0.4 1.0 NE2 A:GLN20 4.5 0.7 1.0 CE1 A:PHE156 4.7 0.7 1.0 CG A:GLN20 4.9 0.2 1.0 C5 A:IHQ1004 5.0 0.7 1.0

Iodine binding site 2 out of 2 in the X-Ray Structure of the Proton-Pumping Cytochrome AA3-600 Menaquinol Oxidase From Bacillus Subtilis Complexed with 3-Iodo-N-Oxo-2-Heptyl- 4-Hydroxyquinoline


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of X-Ray Structure of the Proton-Pumping Cytochrome AA3-600 Menaquinol Oxidase From Bacillus Subtilis Complexed with 3-Iodo-N-Oxo-2-Heptyl- 4-Hydroxyquinoline within 5.0Å range: probe atom residue distance (Å) B Occ E:I1004 b:0.4 occ:1.00 I20 E:IHQ1004 0.0 0.4 1.0 C8 E:IHQ1004 2.1 0.5 1.0 C9 E:IHQ1004 3.1 0.7 1.0 C7 E:IHQ1004 3.2 0.9 1.0 C13 E:IHQ1004 3.2 0.0 1.0 O12 E:IHQ1004 3.3 0.3 1.0 CE E:MET77 3.6 76.9 1.0 OE1 E:GLN20 3.8 0.7 1.0 CG2 E:ILE16 4.0 0.5 1.0 CD E:GLN20 4.1 0.1 1.0 CZ E:PHE156 4.1 0.5 1.0 SD E:MET77 4.1 86.3 1.0 NE2 E:GLN20 4.4 0.6 1.0 N10 E:IHQ1004 4.4 0.4 1.0 C6 E:IHQ1004 4.5 0.7 1.0 CG E:GLN20 4.7 0.2 1.0 CE1 E:PHE156 4.8 0.5 1.0 C5 E:IHQ1004 5.0 0.2 1.0

J.Xu, Z.Ding, B.Liu, S.M.Yi, J.Li, Z.Zhang, Y.Liu, J.Li, L.Liu, A.Zhou, R.B.Gennis, J.Zhu. Structure of the Cytochrome AA3-600 Heme-Copper Menaquinol Oxidase Bound to Inhibitor Hqno Shows TM0 Is Part of the Quinol Binding Site Proc.Natl.Acad.Sci.Usa 2010.
ISSN: ESSN 1091-6490
DOI: 10.1073/PNAS.1915013117