Iodine in PDB 2rez: Tetracenomycin Aro/Cyc Nai Structure

The structure of Tetracenomycin Aro/Cyc Nai Structure, PDB code: 2rez was solved by B.D.Ames, S.C.Tsai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.90 / 1.95
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	73.788, 73.788, 101.180, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 23.4

The binding sites of Iodine atom in the Tetracenomycin Aro/Cyc Nai Structure (pdb code 2rez). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Tetracenomycin Aro/Cyc Nai Structure, PDB code: 2rez:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in the Tetracenomycin Aro/Cyc Nai Structure


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Tetracenomycin Aro/Cyc Nai Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:I157 b:32.0 occ:0.85 NH1 A:ARG82 3.3 37.8 1.0 CH3 A:ACT155 3.5 47.4 1.0 CD1 A:TRP63 3.9 26.2 1.0 CB A:TRP65 3.9 22.3 1.0 CD2 A:PHE88 4.1 25.7 1.0 O A:GLU64 4.1 21.3 1.0 CD A:PRO87 4.1 34.6 1.0 OXT A:ACT155 4.1 47.5 1.0 CE2 A:PHE88 4.1 25.3 1.0 CE3 A:TRP65 4.1 23.1 1.0 CZ A:ARG82 4.2 36.8 1.0 CG A:PRO87 4.3 35.2 1.0 C A:ACT155 4.4 48.1 1.0 NH2 A:ARG82 4.4 38.0 1.0 CG A:TRP65 4.5 24.0 1.0 CD2 A:TRP65 4.5 23.7 1.0 C A:GLU64 4.6 22.8 1.0 CB A:TRP63 4.6 23.5 1.0 CG A:TRP63 4.7 25.9 1.0 N A:GLU64 4.8 21.8 1.0 NE1 A:TRP63 4.9 29.2 1.0 CA A:TRP65 5.0 22.5 1.0

Iodine binding site 2 out of 5 in the Tetracenomycin Aro/Cyc Nai Structure


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Tetracenomycin Aro/Cyc Nai Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:I158 b:31.9 occ:1.00 NE1 A:TRP63 3.6 29.2 1.0 CG A:PRO87 3.7 35.2 1.0 CB A:PRO87 3.8 34.8 1.0 CD A:PRO119 3.8 38.3 1.0 CB A:PRO119 3.9 39.0 1.0 N A:PHE120 3.9 35.0 1.0 CD1 A:PHE120 4.0 31.7 1.0 CB A:PHE120 4.1 33.1 1.0 CG A:PRO119 4.1 38.2 1.0 CE A:MET125 4.2 24.9 1.0 CG A:PHE120 4.3 32.2 1.0 CE2 A:TRP63 4.3 26.7 1.0 N A:PRO119 4.4 38.5 1.0 CE A:MET114 4.4 24.0 1.0 CZ2 A:TRP63 4.4 27.8 1.0 CD1 A:TRP63 4.6 26.2 1.0 CA A:PRO119 4.6 37.2 1.0 CA A:PHE120 4.6 33.0 1.0 C A:PRO119 4.7 36.8 1.0 CE1 A:PHE120 4.8 32.7 1.0 CB A:ALA118 4.9 38.9 1.0 CD A:PRO87 5.0 34.6 1.0

Iodine binding site 3 out of 5 in the Tetracenomycin Aro/Cyc Nai Structure


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Tetracenomycin Aro/Cyc Nai Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:I159 b:21.8 occ:0.85 O A:HOH166 3.5 20.1 1.0 ND2 A:ASN92 3.7 28.3 1.0 CB A:HIS81 4.1 18.6 1.0 CB A:ASN92 4.1 25.5 1.0 CB A:TYR90 4.2 22.9 1.0 CG A:ASN92 4.5 28.3 1.0 CG A:HIS81 4.6 18.1 1.0 CD1 A:TYR90 4.6 25.0 1.0 O A:MET91 4.6 22.5 1.0 CG A:TYR90 4.7 22.9 1.0 N A:MET91 4.7 21.6 1.0 ND1 A:HIS81 4.8 21.5 1.0 C A:MET91 4.8 22.1 1.0 N A:ASN92 4.9 22.8 1.0

Iodine binding site 4 out of 5 in the Tetracenomycin Aro/Cyc Nai Structure


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Tetracenomycin Aro/Cyc Nai Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:I160 b:30.6 occ:0.90 CD A:ARG82 3.6 33.0 1.0 NE A:ARG82 3.7 37.6 1.0 CB A:SER67 3.9 28.2 1.0 CA A:HIS81 3.9 20.4 1.0 N A:ARG82 3.9 22.1 1.0 C A:HIS81 3.9 21.6 1.0 N A:HIS81 4.0 18.9 1.0 CG A:MET91 4.1 27.2 1.0 CG A:ARG82 4.1 31.2 1.0 O A:MET91 4.2 22.5 1.0 C A:ALA80 4.2 18.2 1.0 OG A:SER67 4.4 33.5 1.0 CB A:ALA80 4.4 17.5 1.0 O A:ALA80 4.4 16.6 1.0 O A:HIS81 4.5 20.6 1.0 CB A:LEU93 4.5 25.9 1.0 NE1 A:TRP65 4.6 26.1 1.0 CA A:ARG82 4.6 24.7 1.0 CD1 A:LEU93 4.7 25.4 1.0 O A:HOH164 4.7 25.5 1.0 C A:MET91 4.8 22.1 1.0 N A:LEU93 4.8 23.9 1.0 CB A:ARG82 5.0 24.8 1.0 CA A:ASN92 5.0 23.3 1.0

Iodine binding site 5 out of 5 in the Tetracenomycin Aro/Cyc Nai Structure


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Tetracenomycin Aro/Cyc Nai Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:I161 b:37.9 occ:0.90 O A:HOH260 2.8 29.8 1.0 CB A:GLU30 3.9 21.8 1.0 CG A:GLU30 4.0 23.0 1.0 CB A:ALA27 4.7 18.8 1.0 CA A:ALA27 4.7 18.9 1.0

B.D.Ames, T.P.Korman, W.Zhang, P.Smith, T.Vu, Y.Tang, S.C.Tsai. Crystal Structure and Functional Analysis of Tetracenomycin Aro/Cyc: Implications For Cyclization Specificity of Aromatic Polyketides. Proc.Natl.Acad.Sci.Usa V. 105 5349 2008.
ISSN: ISSN 0027-8424
PubMed: 18388203
DOI: 10.1073/PNAS.0709223105