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Iodine in PDB 2ciw: Chloroperoxidase Iodide Complex

Enzymatic activity of Chloroperoxidase Iodide Complex

All present enzymatic activity of Chloroperoxidase Iodide Complex:
1.11.1.10;

Protein crystallography data

The structure of Chloroperoxidase Iodide Complex, PDB code: 2ciw was solved by K.Kuhnel, W.Blankenfeldt, J.Terner, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.46 / 1.15
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 57.650, 151.400, 100.740, 90.00, 90.00, 90.00
R / Rfree (%) 14.9 / 17.1

Other elements in 2ciw:

The structure of Chloroperoxidase Iodide Complex also contains other interesting chemical elements:

Manganese (Mn) 1 atom
Iron (Fe) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Chloroperoxidase Iodide Complex (pdb code 2ciw). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 7 binding sites of Iodine where determined in the Chloroperoxidase Iodide Complex, PDB code: 2ciw:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7;

Iodine binding site 1 out of 7 in 2ciw

Go back to Iodine Binding Sites List in 2ciw
Iodine binding site 1 out of 7 in the Chloroperoxidase Iodide Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Chloroperoxidase Iodide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1319

b:21.0
occ:0.30
 O A:HOH2108 3.1 40.4 1.0
O A:HOH2413 3.2 23.5 1.0
O A:HOH2231 3.3 42.2 1.0
N A:ALA265 3.4 15.7 1.0
O A:HOH2405 3.5 17.9 1.0
CA A:GLY264 3.8 16.4 1.0
CD A:PRO178 3.9 12.6 1.0
CG A:PRO178 4.0 13.6 1.0
CB A:LYS177 4.1 13.7 1.0
CB A:ALA265 4.1 16.7 1.0
C A:GLY264 4.1 15.8 1.0
CD A:LYS177 4.4 15.4 1.0
CA A:ALA265 4.4 16.2 1.0
CE A:LYS177 4.5 15.1 1.0
O A:HOH2497 4.5 30.3 1.0
O A:HOH2109 4.5 43.3 1.0
O A:PRO263 4.6 18.9 1.0
O A:HOH2225 4.6 39.0 1.0
O A:HOH2406 4.7 24.2 1.0
N A:PRO178 4.8 11.9 1.0
CG A:LYS177 4.8 14.6 1.0
NZ A:LYS177 4.8 17.1 1.0

Iodine binding site 2 out of 7 in 2ciw

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Iodine binding site 2 out of 7 in the Chloroperoxidase Iodide Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Chloroperoxidase Iodide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1320

b:26.6
occ:0.20
 O A:HOH2506 2.7 24.9 1.0
O A:HOH2500 2.8 27.2 1.0
O A:HOH2162 3.0 47.5 1.0
N A:VAL268 3.8 16.3 1.0
O A:HOH2411 3.9 21.5 1.0
CG1 A:ILE179 4.1 14.1 1.0
CG2 A:VAL268 4.1 20.6 1.0
CA A:ALA267 4.1 15.8 1.0
CB A:PRO178 4.1 12.9 1.0
O A:VAL268 4.2 15.8 1.0
CD1 A:ILE179 4.3 16.5 1.0
O A:HOH2227 4.5 38.2 1.0
C A:ALA267 4.5 16.1 1.0
CG A:PRO178 4.6 13.6 1.0
CB A:ALA267 4.6 16.3 1.0
O A:GLU266 4.7 17.8 1.0
CD2 A:LEU270 4.8 19.3 1.0
CA A:VAL268 4.8 17.2 1.0
C A:VAL268 4.9 16.0 1.0
O A:HOH2306 4.9 46.8 1.0

Iodine binding site 3 out of 7 in 2ciw

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Iodine binding site 3 out of 7 in the Chloroperoxidase Iodide Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Chloroperoxidase Iodide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1321

b:16.8
occ:0.40
 O A:HOH2239 2.8 22.1 1.0
O A:HOH2126 2.9 26.3 1.0
O A:HOH2506 3.6 24.9 1.0
ND2 A:ASN74 3.7 16.7 1.0
CD2 A:LEU70 3.9 17.0 1.0
CE1 A:PHE103 4.0 14.4 1.0
CG A:LEU70 4.1 14.4 1.0
CB A:ALA267 4.1 16.3 1.0
CG1 A:ILE179 4.2 14.1 1.0
CZ A:PHE103 4.3 13.1 1.0
CG2 A:ILE179 4.5 11.8 1.0
CD1 A:PHE103 4.8 12.7 1.0
CB A:ILE179 4.8 11.6 1.0
O A:HOH2122 4.8 27.9 1.0
CG A:ASN74 4.8 13.3 1.0
CB A:LEU70 4.8 12.9 1.0
CD1 A:ILE179 4.9 16.5 1.0
CA A:ILE179 5.0 11.0 1.0

Iodine binding site 4 out of 7 in 2ciw

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Iodine binding site 4 out of 7 in the Chloroperoxidase Iodide Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Chloroperoxidase Iodide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1322

b:18.8
occ:0.80
 O A:HOH2163 3.5 41.9 1.0
O A:HOH2356 3.6 23.1 1.0
NE2 A:GLN116 3.8 15.2 1.0
CA A:GLY117 4.1 15.0 1.0
CG A:GLN116 4.2 13.4 1.0
CD1 A:LEU167 4.3 14.9 1.0
CD2 A:LEU167 4.3 15.2 1.0
CD A:GLN116 4.5 13.7 1.0
N A:GLY117 4.5 14.1 1.0
CB A:LEU167 4.6 13.5 1.0
CG A:LEU167 4.6 13.9 1.0
O A:HOH2328 4.8 27.2 1.0
C A:GLN116 4.8 13.8 1.0
O A:GLN116 4.9 14.5 1.0
O A:HOH2332 5.0 21.2 1.0

Iodine binding site 5 out of 7 in 2ciw

Go back to Iodine Binding Sites List in 2ciw
Iodine binding site 5 out of 7 in the Chloroperoxidase Iodide Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Chloroperoxidase Iodide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1323

b:29.9
occ:0.30
 O A:HOH2572 2.5 20.2 1.0
CB A:HIS222 3.7 14.1 1.0
CD2 A:LEU223 3.8 15.0 1.0
CE2 A:TYR212 4.0 11.3 1.0
CG A:LEU223 4.0 12.6 1.0
O A:HOH2012 4.1 38.9 1.0
C4 A:NAG1305 4.2 13.2 1.0
O6 A:NAG1305 4.4 15.3 1.0
CD2 A:TYR212 4.4 11.2 1.0
O3 A:NAG1305 4.5 14.9 1.0
CD2 A:HIS222 4.5 17.1 1.0
CG A:HIS222 4.5 16.2 1.0
O4 A:NAG1305 4.6 17.0 1.0
CD1 A:LEU223 4.7 12.6 1.0
C A:HIS222 4.7 12.8 1.0
O A:HOH2252 4.8 21.5 1.0
O A:HIS222 4.9 15.0 1.0
C3 A:NAG1305 4.9 12.7 1.0
CA A:HIS222 4.9 12.4 1.0
N A:LEU223 4.9 11.7 1.0

Iodine binding site 6 out of 7 in 2ciw

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Iodine binding site 6 out of 7 in the Chloroperoxidase Iodide Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Chloroperoxidase Iodide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1324

b:19.6
occ:0.30
 O A:HOH2562 3.2 25.5 1.0
O A:HOH2559 3.2 21.2 1.0
NE A:ARG46 3.3 13.7 1.0
ND2 A:ASN93 3.3 12.0 1.0
O7 A:NAG1302 3.4 14.6 1.0
CD A:ARG46 3.6 12.9 1.0
CB A:ASN93 4.0 10.4 1.0
CG1 A:VAL92 4.0 13.6 1.0
CG A:ASN93 4.1 10.9 1.0
C1 A:NAG1302 4.1 12.4 1.0
CG A:ARG46 4.2 11.7 1.0
O A:VAL92 4.2 10.9 1.0
O5 A:NAG1302 4.2 13.2 1.0
C2 A:NAG1302 4.2 13.0 1.0
CZ A:ARG46 4.4 12.8 1.0
C7 A:NAG1302 4.5 13.5 1.0
O A:HOH2308 4.6 22.6 1.0
NH2 A:ARG46 4.6 13.9 1.0
O A:HOH2096 4.7 45.9 1.0
C A:VAL92 4.8 10.8 1.0
O A:HOH2010 4.8 36.4 1.0
N2 A:NAG1302 4.8 13.1 1.0
O A:HOH2568 4.8 41.4 1.0
O A:HOH2155 4.9 31.4 1.0

Iodine binding site 7 out of 7 in 2ciw

Go back to Iodine Binding Sites List in 2ciw
Iodine binding site 7 out of 7 in the Chloroperoxidase Iodide Complex


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Chloroperoxidase Iodide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1325

b:32.6
occ:0.30
 O A:HOH2397 2.4 33.5 1.0
O A:HOH2085 3.2 44.2 1.0
N A:TRP172 4.1 14.9 1.0
CE3 A:TRP172 4.1 13.8 1.0
CD A:LYS115 4.1 15.6 1.0
CA A:TRP172 4.2 14.4 1.0
CB A:TRP172 4.2 13.9 1.0
CE A:LYS115 4.3 17.3 1.0
C A:GLY171 4.3 15.8 1.0
O A:PRO170 4.4 19.3 1.0
CD2 A:PHE169 4.5 19.2 1.0
O A:GLY171 4.6 17.8 1.0
O A:HOH2400 4.8 27.5 1.0
CD2 A:TRP172 4.9 13.2 1.0
CA A:GLY171 4.9 16.3 1.0
O A:SER121 5.0 27.2 1.0
CZ3 A:TRP172 5.0 14.0 1.0

Reference:

K.Kuhnel, W.Blankenfeldt, J.Terner, I.Schlichting. Crystal Structures of Chloroperoxidase with Its Bound Substrates and Complexed with Formate, Acetate, and Nitrate. J.Biol.Chem. V. 281 23990 2006.
ISSN: ISSN 0021-9258
PubMed: 16790441
DOI: 10.1074/JBC.M603166200
Page generated: Fri Aug 8 12:57:57 2025

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