Iodine in PDB 2axe: Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms

All present enzymatic activity of Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms:
3.1.1.6;

The structure of Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms, PDB code: 2axe was solved by D.Ghosh, M.Erman, M.W.Sawicki, P.Lala, D.R.Weeks, N.Li, W.Pangborn, D.J.Thiel, H.Jornvall, J.Eyzaguirre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	99.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.900, 61.278, 72.538, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 23.7

The binding sites of Iodine atom in the Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms (pdb code 2axe). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms, PDB code: 2axe:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:I33 b:29.4 occ:1.00 I1 A:TYI33 0.0 29.4 1.0 CE1 A:TYI33 2.1 14.8 1.0 CZ A:TYI33 3.0 15.0 1.0 CD1 A:TYI33 3.0 10.6 1.0 OH A:TYI33 3.1 16.4 1.0 CD1 A:LEU199 3.5 38.1 1.0 CD A:LYS203 3.7 73.8 1.0 CB A:ALA32 3.8 20.3 1.0 CA A:LYS203 4.0 19.8 1.0 N A:LYS203 4.1 18.9 1.0 CG1 A:VAL202 4.1 14.7 1.0 CD1 A:LEU206 4.1 14.8 1.0 CB A:LYS203 4.2 26.2 1.0 CE2 A:TYI33 4.3 21.3 1.0 CG A:TYI33 4.3 15.2 1.0 CG1 A:VAL29 4.4 13.4 1.0 NZ A:LYS203 4.4 79.7 1.0 CA A:VAL29 4.5 13.0 1.0 O A:LEU199 4.5 14.9 1.0 CG A:LYS203 4.5 50.4 1.0 C A:VAL202 4.6 21.4 1.0 CE A:LYS203 4.6 82.4 1.0 CB A:VAL202 4.7 23.0 1.0 CG2 A:VAL29 4.7 18.0 1.0 CB A:VAL29 4.8 11.8 1.0 CG A:LEU199 4.8 29.4 1.0 CD2 A:TYI33 4.8 13.8 1.0 O A:VAL29 4.8 14.3 1.0 O A:VAL202 4.9 12.8 1.0

Iodine binding site 2 out of 4 in the Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:I33 b:50.0 occ:0.25 I2 A:TYI33 0.0 50.0 0.2 CE2 A:TYI33 2.4 21.3 1.0 O A:GLY207 2.8 43.8 1.0 C A:GLY207 3.1 59.5 1.0 CD2 A:TYI33 3.3 13.8 1.0 CZ A:TYI33 3.3 15.0 1.0 OXT A:GLY207 3.4 74.9 1.0 OH A:TYI33 3.4 16.4 1.0 O A:LEU206 3.8 42.1 1.0 C A:LEU206 4.0 35.4 1.0 CA A:GLY207 4.0 50.0 1.0 N A:GLY207 4.1 45.1 1.0 CB A:LEU206 4.2 19.6 1.0 CD1 A:ILE5 4.5 32.4 1.0 CE1 A:TYI33 4.6 14.8 1.0 CG A:TYI33 4.6 15.2 1.0 CA A:LEU206 4.8 23.7 1.0

Iodine binding site 3 out of 4 in the Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:I177 b:28.5 occ:1.00 I1 A:TYI177 0.0 28.5 1.0 CE1 A:TYI177 2.1 21.1 1.0 CZ A:TYI177 3.0 16.3 1.0 OH A:TYI177 3.0 16.0 1.0 CD1 A:TYI177 3.1 9.2 1.0 CB A:ALA184 3.7 26.7 1.0 CB A:HIS187 4.0 14.0 1.0 CD2 A:HIS187 4.1 12.1 1.0 CG A:HIS187 4.2 12.5 1.0 CA A:ALA184 4.2 19.9 1.0 CE2 A:TYI177 4.3 10.6 1.0 O A:ALA184 4.3 21.6 1.0 CG A:TYI177 4.4 14.0 1.0 CG A:PRO176 4.5 19.3 1.0 OE1 A:GLN188 4.6 49.5 1.0 C A:ALA184 4.7 15.2 1.0 CD2 A:TYI177 4.9 5.4 1.0

Iodine binding site 4 out of 4 in the Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Iodinated Complex of Acetyl Xylan Esterase at 1.80 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:I177 b:21.6 occ:1.00 I2 A:TYI177 0.0 21.6 1.0 CE2 A:TYI177 2.1 10.6 1.0 CD2 A:TYI177 3.0 5.4 1.0 CZ A:TYI177 3.0 16.3 1.0 OH A:TYI177 3.2 16.0 1.0 CG A:TYI177 4.3 14.0 1.0 CE1 A:TYI177 4.3 21.1 1.0 CD1 A:TYI177 4.8 9.2 1.0 O A:PRO176 4.9 11.1 1.0

D.Ghosh, M.Erman, M.Sawicki, P.Lala, D.R.Weeks, N.Li, W.Pangborn, D.J.Thiel, H.Jornvall, R.Gutierrez, J.Eyzaguirre. Determination of A Protein Structure By Iodination: the Structure of Iodinated Acetylxylan Esterase. Acta Crystallogr.,Sect.D V. 55 779 1999.
ISSN: ISSN 0907-4449
PubMed: 10089308
DOI: 10.1107/S0907444999000244