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Iodine in PDB 7rst: The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger

Enzymatic activity of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger

All present enzymatic activity of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger:
1.11.1.10;

Protein crystallography data

The structure of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger, PDB code: 7rst was solved by X.Tang, S.Venkadesh, J.Zhou, B.Rosen, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.36 / 1.69
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 58.05, 150.92, 100.85, 90, 90, 90
R / Rfree (%) 17 / 21

Other elements in 7rst:

The structure of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger also contains other interesting chemical elements:

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

Iodine Binding Sites:

The binding sites of Iodine atom in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger (pdb code 7rst). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 10 binding sites of Iodine where determined in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger, PDB code: 7rst:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 10 in 7rst

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Iodine binding site 1 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I314

b:35.9
occ:0.42
 O A:HOH796 3.0 35.5 1.0
O A:HOH416 3.2 29.3 1.0
CG A:ASP149 3.7 23.7 1.0
N A:ALA151 3.7 14.2 1.0
O A:HOH759 3.8 29.4 1.0
OD2 A:ASP149 3.8 21.1 1.0
CB A:TYR150 3.9 17.5 1.0
OD1 A:ASP149 3.9 17.6 1.0
N A:TYR150 4.0 14.4 1.0
CB A:ASP149 4.0 17.9 1.0
CB A:ALA151 4.2 19.4 1.0
O A:HOH703 4.3 37.0 1.0
O A:HOH502 4.3 31.9 1.0
CA A:TYR150 4.3 17.9 1.0
C A:TYR150 4.5 14.9 1.0
CA A:ALA151 4.6 20.7 1.0
CD2 A:TYR150 4.6 16.5 1.0
O A:HOH433 4.7 18.0 1.0
CG A:TYR150 4.7 16.8 1.0
C A:ASP149 4.8 15.4 1.0

Iodine binding site 2 out of 10 in 7rst

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Iodine binding site 2 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I315

b:27.5
occ:0.52
 O A:HOH779 2.7 19.6 1.0
O A:HOH767 3.2 29.1 1.0
O A:HOH414 3.4 29.4 1.0
ND2 A:ASN74 3.6 23.0 1.0
CD2 A:LEU70 3.8 22.1 1.0
CG1 A:ILE179 4.0 19.7 1.0
CG A:LEU70 4.0 19.8 1.0
CB A:ALA267 4.1 20.9 1.0
CE1 A:PHE103 4.2 16.8 1.0
CZ A:PHE103 4.4 13.5 1.0
CG2 A:ILE179 4.4 13.9 1.0
CB A:ILE179 4.7 14.5 1.0
CD1 A:ILE179 4.8 20.9 1.0
CG A:ASN74 4.8 16.4 1.0
CA A:ILE179 4.9 14.0 1.0
CB A:LEU70 4.9 20.0 1.0
CD1 A:PHE103 4.9 13.1 1.0

Iodine binding site 3 out of 10 in 7rst

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Iodine binding site 3 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I316

b:32.4
occ:0.41
 O A:HOH486 3.0 32.4 1.0
O A:HOH414 3.2 29.4 1.0
O A:HOH829 3.2 37.7 1.0
O A:HOH760 3.2 45.5 1.0
N A:VAL268 3.8 20.2 1.0
O A:VAL268 4.0 20.6 1.0
CG1 A:ILE179 4.1 19.7 1.0
CA A:ALA267 4.1 19.1 1.0
CB A:PRO178 4.2 15.5 1.0
CG2 A:VAL268 4.2 27.2 1.0
CD1 A:ILE179 4.3 20.9 1.0
C A:ALA267 4.5 19.6 1.0
CB A:ALA267 4.6 20.9 1.0
CD2 A:LEU270 4.7 27.5 1.0
CG A:PRO178 4.7 17.8 1.0
O A:GLU266 4.8 24.0 1.0
CA A:VAL268 4.8 22.7 1.0
C A:VAL268 4.8 20.8 1.0

Iodine binding site 4 out of 10 in 7rst

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Iodine binding site 4 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I317

b:28.4
occ:0.76
 O A:HOH472 3.2 29.9 1.0
N A:ALA265 3.5 18.4 1.0
O A:HOH609 3.6 20.7 1.0
CA A:GLY264 4.0 22.4 1.0
CD A:PRO178 4.1 17.4 1.0
CB A:ALA265 4.1 25.1 1.0
CG A:PRO178 4.1 17.8 1.0
CB A:LYS177 4.3 13.4 1.0
C A:GLY264 4.3 20.1 1.0
CD A:LYS177 4.4 24.1 1.0
CA A:ALA265 4.5 20.8 1.0
CE A:LYS177 4.7 21.7 1.0
O A:PRO263 4.7 21.9 1.0
O A:HOH440 4.8 28.5 1.0
NZ A:LYS177 4.9 22.5 1.0

Iodine binding site 5 out of 10 in 7rst

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Iodine binding site 5 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I318

b:35.9
occ:0.39
 O A:HOH747 3.0 42.0 1.0
O A:HOH799 3.1 42.3 1.0
OG1 A:THR73 3.1 18.7 1.0
O A:HOH707 3.9 34.4 1.0
CB A:THR73 3.9 17.9 1.0
CD1 A:LEU70 3.9 18.7 1.0
CA A:LEU70 3.9 15.4 1.0
OE2 A:GLU69 4.1 44.1 1.0
CG A:GLU69 4.1 22.8 1.0
O A:GLU69 4.1 14.7 1.0
N A:LEU70 4.3 14.8 1.0
CD A:GLU69 4.3 39.9 1.0
C A:GLU69 4.3 14.0 1.0
CG2 A:THR73 4.4 21.1 1.0
CB A:LEU70 4.4 20.0 1.0
O A:HOH487 4.5 36.0 1.0
O A:HOH596 4.7 20.3 1.0
CG A:PRO269 4.8 23.4 1.0
CG A:LEU70 4.9 19.8 1.0
CB A:GLU69 5.0 16.4 1.0

Iodine binding site 6 out of 10 in 7rst

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Iodine binding site 6 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I319

b:33.4
occ:0.40
 O A:HOH776 3.2 41.0 1.0
O A:HOH574 3.8 16.7 1.0
OE1 A:GLU69 3.8 40.9 1.0
CA A:SER66 3.9 13.2 1.0
O A:HOH549 3.9 37.2 1.0
N A:SER66 4.0 13.3 1.0
C A:ASN65 4.0 12.2 1.0
O A:ASN65 4.0 13.2 1.0
O A:HOH792 4.0 32.5 1.0
CB A:ASN65 4.1 13.0 1.0
CD A:GLU69 4.2 39.9 1.0
CB A:GLU69 4.2 16.4 1.0
CG A:GLU69 4.3 22.8 1.0
O A:HOH731 4.5 24.1 1.0
CB A:SER66 4.6 13.8 1.0
CA A:ASN65 4.8 13.3 1.0
O A:HOH754 4.8 44.0 1.0
OE2 A:GLU69 4.9 44.1 1.0
O A:HOH595 5.0 21.6 1.0
O A:HOH653 5.0 31.4 1.0
C A:SER66 5.0 15.3 1.0

Iodine binding site 7 out of 10 in 7rst

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Iodine binding site 7 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I320

b:37.7
occ:0.54
 CD A:LYS115 4.0 19.1 1.0
CE3 A:TRP172 4.1 14.5 1.0
CE A:LYS115 4.1 24.2 1.0
N A:TRP172 4.2 21.1 1.0
CA A:TRP172 4.2 17.8 1.0
CB A:TRP172 4.2 17.0 1.0
CD2 A:PHE169 4.4 20.7 1.0
C A:GLY171 4.4 27.8 1.0
O A:PRO170 4.5 23.9 1.0
O A:GLY171 4.6 23.1 1.0
O A:SER121 4.8 33.9 1.0
O A:HOH645 4.9 36.0 1.0
CD2 A:TRP172 4.9 19.2 1.0
CE2 A:PHE169 4.9 28.0 1.0

Iodine binding site 8 out of 10 in 7rst

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Iodine binding site 8 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I321

b:20.7
occ:1.00
 O A:HOH622 3.4 19.5 1.0
O A:HOH689 3.6 25.9 1.0
NE2 A:GLN116 3.8 17.1 1.0
CA A:GLY117 4.1 18.7 1.0
CG A:GLN116 4.1 15.6 1.0
CD2 A:LEU167 4.2 17.8 1.0
CD1 A:LEU167 4.3 17.8 1.0
CD A:GLN116 4.5 13.5 1.0
N A:GLY117 4.5 17.1 1.0
CE A:LYS112 4.6 30.4 1.0
CG A:LEU167 4.6 20.4 1.0
CB A:LEU167 4.7 18.4 1.0
NZ A:LYS112 4.8 38.0 1.0
C A:GLN116 4.8 14.0 1.0
O A:HOH495 4.9 20.4 1.0
O A:GLN116 4.9 16.7 1.0

Iodine binding site 9 out of 10 in 7rst

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Iodine binding site 9 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I322

b:27.1
occ:0.49
 O A:HOH806 3.3 31.0 1.0
NE A:ARG46 3.5 18.2 1.0
ND2 A:ASN93 3.6 19.3 1.0
O7 B:NAG1 3.7 19.4 1.0
CD A:ARG46 3.7 19.6 1.0
CG1 A:VAL92 4.0 18.3 1.0
CG A:ARG46 4.3 14.8 1.0
CB A:ASN93 4.3 11.8 1.0
O A:VAL92 4.3 14.0 1.0
O A:HOH522 4.3 25.0 1.0
C1 B:NAG1 4.4 14.9 1.0
CG A:ASN93 4.4 19.4 1.0
O5 B:NAG1 4.4 17.9 1.0
C2 B:NAG1 4.5 19.3 1.0
CZ A:ARG46 4.6 18.0 1.0
C7 B:NAG1 4.7 17.7 1.0
O A:HOH857 4.8 36.9 1.0
C A:VAL92 4.9 14.9 1.0
O A:HOH850 5.0 33.9 1.0
NH2 A:ARG46 5.0 20.4 1.0

Iodine binding site 10 out of 10 in 7rst

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Iodine binding site 10 out of 10 in the The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I323

b:36.6
occ:0.58
 O A:HOH853 3.0 27.2 1.0
O4 C:NAG1 3.3 50.4 1.0
CB A:HIS222 3.7 20.6 1.0
C4 C:NAG1 4.0 24.2 1.0
O5 C:NAG2 4.1 61.0 1.0
CD2 A:LEU223 4.1 16.8 1.0
C1 C:NAG2 4.2 45.1 1.0
CE2 A:TYR212 4.3 15.9 1.0
C2 C:NAG2 4.3 56.3 1.0
O6 C:NAG1 4.3 20.7 1.0
CG A:LEU223 4.4 15.2 1.0
CG A:HIS222 4.5 23.7 1.0
CD2 A:HIS222 4.5 24.6 1.0
C8 C:NAG2 4.5 62.1 1.0
O3 C:NAG1 4.6 20.0 1.0
C A:HIS222 4.7 20.4 1.0
CD2 A:TYR212 4.8 14.9 1.0
O A:HIS222 4.8 19.0 1.0
CA A:HIS222 4.9 17.4 1.0
O A:HOH837 5.0 32.4 1.0
C3 C:NAG1 5.0 21.2 1.0
O3 C:NAG2 5.0 52.5 1.0

Reference:

X.Tang, S.Venkadesh, J.Zhou, B.Rosen, X.Wang. The Crystal Structure of Recombinant Chloroperoxidase Expressed in Aspergillus Niger To Be Published.
Page generated: Mon Aug 12 02:07:16 2024

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