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

Protein crystallography data

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

Iodine Binding Sites:

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 2rez

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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 2rez

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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 2rez

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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 2rez

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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 2rez

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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

Reference:

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
Page generated: Sun Dec 13 19:25:17 2020

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