Iodine in PDB 5g5g: Escherichia Coli Periplasmic Aldehyde Oxidase

The structure of Escherichia Coli Periplasmic Aldehyde Oxidase, PDB code: 5g5g was solved by M.A.S.Correia, A.R.Otrelo-Cardoso, M.J.Romao, T.Santos-Silva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.32 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	109.681, 78.342, 151.909, 90.00, 99.69, 90.00
R / Rfree (%)	13.8 / 16.7

The structure of Escherichia Coli Periplasmic Aldehyde Oxidase also contains other interesting chemical elements:

Molybdenum	(Mo)	1 atom
Iron	(Fe)	8 atoms
Chlorine	(Cl)	12 atoms

The binding sites of Iodine atom in the Escherichia Coli Periplasmic Aldehyde Oxidase (pdb code 5g5g). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 7 binding sites of Iodine where determined in the Escherichia Coli Periplasmic Aldehyde Oxidase, PDB code: 5g5g:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7;

Iodine binding site 1 out of 7 in the Escherichia Coli Periplasmic Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Escherichia Coli Periplasmic Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:I1227 b:13.1 occ:0.68 O A:HOH2067 3.1 31.3 1.0 N C:ARG272 3.5 12.7 1.0 O A:HOH2048 3.7 22.7 1.0 C A:CYS99 3.7 11.8 1.0 O A:HOH2072 3.8 23.9 1.0 O A:CYS99 3.8 12.7 1.0 CG C:PRO192 3.9 11.0 1.0 CD A:LYS97 3.9 14.2 1.0 CG A:LYS97 3.9 13.1 1.0 CA A:CYS99 4.0 11.3 1.0 N A:CYS99 4.1 11.1 1.0 CA C:PRO271 4.1 14.4 1.0 CB A:ASP100 4.1 11.9 1.0 SD C:MET269 4.1 23.4 1.0 CB C:ARG272 4.2 12.2 1.0 N A:ASP100 4.2 11.2 1.0 C C:PRO271 4.3 13.1 1.0 CA C:ARG272 4.4 12.0 1.0 O C:LEU270 4.5 15.6 1.0 C A:GLY98 4.5 11.2 1.0 CB C:PRO192 4.5 11.2 1.0 O A:GLY98 4.7 12.1 1.0 O A:LYS97 4.8 11.7 1.0 CA A:ASP100 4.8 11.4 1.0 CG A:ASP100 4.9 12.5 1.0 OD2 A:ASP100 4.9 13.0 1.0 CB C:PRO271 5.0 15.9 1.0 CG C:MET269 5.0 18.9 1.0

Iodine binding site 2 out of 7 in the Escherichia Coli Periplasmic Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Escherichia Coli Periplasmic Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:I3000 b:30.5 occ:0.70 O A:HOH2173 3.7 40.0 1.0 CE1 A:HIS144 3.8 18.9 1.0 CE A:MET146 4.2 16.0 1.0 CB A:ALA223 4.3 23.4 1.0 CD1 A:LEU173 4.5 20.1 1.0 ND1 A:HIS144 4.6 18.3 1.0 CB A:MET146 4.6 15.3 1.0 N A:MET146 4.7 16.0 1.0 O A:ALA223 4.7 26.7 1.0 CB A:PRO145 4.7 19.1 1.0 NE2 A:HIS144 4.8 19.2 1.0 O A:HOH2130 4.9 29.1 1.0 CG2 A:VAL170 4.9 19.3 1.0 C A:ALA223 5.0 24.6 1.0

Iodine binding site 3 out of 7 in the Escherichia Coli Periplasmic Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Escherichia Coli Periplasmic Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ B:I1317 b:28.8 occ:0.77 NE B:ARG255 3.7 23.0 1.0 O B:HOH2211 3.8 39.2 1.0 NE2 B:GLN249 3.8 28.1 1.0 CA B:GLY254 4.0 25.5 1.0 O B:HOH2213 4.0 41.4 1.0 CG B:ARG255 4.1 21.5 1.0 CG B:GLN249 4.2 28.7 1.0 C B:GLY254 4.2 24.7 1.0 CD B:ARG255 4.4 21.5 1.0 CD1 B:LEU222 4.4 23.3 1.0 CG2 B:ILE247 4.5 22.2 1.0 NH2 B:ARG255 4.5 24.8 1.0 CZ B:ARG255 4.5 23.3 1.0 N B:ARG255 4.5 22.8 1.0 CD B:GLN249 4.5 28.8 1.0 CD2 B:LEU222 4.6 24.7 1.0 O B:GLY254 4.7 25.6 1.0 O B:ILE247 4.7 22.1 1.0 N B:GLY254 4.8 27.1 1.0 CB B:LEU222 4.8 23.0 1.0 CG B:LEU222 4.8 23.2 1.0 CB B:ARG255 4.9 21.4 1.0

Iodine binding site 4 out of 7 in the Escherichia Coli Periplasmic Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Escherichia Coli Periplasmic Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ B:I3000 b:30.9 occ:0.76 O3 B:GOL1322 3.2 42.3 1.0 O B:HOH2101 3.6 39.1 1.0 CE1 B:HIS263 3.9 21.0 1.0 C3 B:GOL1322 4.0 41.8 1.0 CA B:GLY152 4.3 23.2 1.0 CZ3 B:TRP266 4.3 20.0 1.0 CH2 B:TRP266 4.3 20.8 1.0 O B:HOH2171 4.4 20.7 1.0 NZ B:LYS264 4.5 22.2 1.0 CE B:LYS264 4.5 21.6 1.0 NE2 B:HIS263 4.5 21.1 1.0 CB B:PRO196 4.6 27.1 1.0 O B:GLY152 4.7 25.1 1.0 C2 B:GOL1322 4.9 41.1 1.0 C B:GLY152 5.0 24.1 1.0

Iodine binding site 5 out of 7 in the Escherichia Coli Periplasmic Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Escherichia Coli Periplasmic Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ C:I1732 b:23.6 occ:0.60 N C:ASN47 3.4 20.0 1.0 O C:HOH2059 3.6 42.0 1.0 CB C:ASN47 3.7 26.3 1.0 CG C:PRO265 3.7 17.8 1.0 CD C:PRO265 3.8 18.5 1.0 CA C:ASN47 3.8 22.7 1.0 C C:ASN47 3.9 19.8 1.0 N C:PRO46 3.9 18.3 1.0 C C:ALA45 3.9 17.0 1.0 CA C:ALA45 4.0 16.7 1.0 CD C:PRO46 4.1 19.0 1.0 N C:ALA48 4.2 16.6 1.0 O C:HOH2060 4.3 38.1 1.0 O C:ASN47 4.3 19.2 1.0 OD1 C:ASN47 4.3 44.4 1.0 CB C:ALA45 4.3 16.6 1.0 CG C:ASN47 4.4 34.4 1.0 O C:ALA45 4.5 16.4 1.0 C C:PRO46 4.5 19.4 1.0 CA C:PRO46 4.8 19.4 1.0 CB C:PRO265 4.8 16.9 1.0 CA C:ALA48 4.9 15.8 1.0

Iodine binding site 6 out of 7 in the Escherichia Coli Periplasmic Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Escherichia Coli Periplasmic Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ C:I1733 b:25.8 occ:0.87 NH1 C:ARG606 3.7 21.1 1.0 NZ C:LYS669 3.9 42.2 1.0 CE C:LYS669 4.0 37.8 1.0 CD C:ARG606 4.1 22.1 1.0 CB C:LEU608 4.2 14.3 1.0 CD1 C:PHE412 4.2 17.8 1.0 CG C:ARG606 4.2 21.2 1.0 CA C:PHE412 4.3 18.0 1.0 CG C:GLU671 4.4 24.3 1.0 O C:LYS411 4.4 18.7 1.0 CG C:LYS411 4.5 25.4 1.0 CD2 C:LEU608 4.5 15.3 1.0 NZ C:LYS411 4.5 34.9 1.0 CB C:GLU671 4.6 19.2 1.0 CG C:LEU608 4.7 15.4 1.0 CD1 C:LEU608 4.7 15.8 1.0 CZ C:ARG606 4.7 21.5 1.0 C C:LYS411 4.8 19.7 1.0 N C:PHE412 4.8 18.1 1.0 CE C:LYS411 4.8 33.7 1.0 CB C:PHE412 4.9 17.8 1.0 NE C:ARG606 4.9 22.1 1.0 CG C:PHE412 4.9 17.0 1.0

Iodine binding site 7 out of 7 in the Escherichia Coli Periplasmic Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Escherichia Coli Periplasmic Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ C:I1734 b:27.7 occ:0.67 O C:HOH2480 3.4 28.9 1.0 O C:HOH2006 3.7 29.3 1.0 ND2 C:ASN10 3.7 18.2 1.0 CB C:ALA7 3.8 20.3 1.0 CB C:PRO684 3.9 15.4 1.0 CA C:ALA7 4.0 20.5 1.0 OH C:TYR520 4.1 20.2 1.0 CA C:PRO684 4.2 15.0 1.0 CG C:PRO684 4.2 15.7 1.0 N C:GLY8 4.4 22.2 1.0 CE1 C:PHE3 4.4 18.1 1.0 O C:HOH2007 4.6 41.5 1.0 CZ C:TYR520 4.7 18.4 1.0 C C:ALA7 4.7 20.8 1.0 CG C:ASN10 4.8 18.0 1.0 CB C:ASN10 4.8 18.9 1.0 CE1 C:TYR520 4.8 18.0 1.0 CD1 C:PHE3 4.8 18.7 1.0

M.A.Correia, A.R.Otrelo-Cardoso, V.Schwuchow, K.G.Sigfridsson Clauss, M.Haumann, M.J.Romao, S.Leimkuhler, T.Santos-Silva. The Escherichia Coli Periplasmic Aldehyde Oxidoreductase Is An Exceptional Member of the Xanthine Oxidase Family of Molybdoenzymes. Acs Chem.Biol. V. 11 2923 2016.
ISSN: ISSN 1554-8929
PubMed: 27622978
DOI: 10.1021/ACSCHEMBIO.6B00572