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:
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
Go back to
Iodine Binding Sites List in 7rst
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
Go back to
Iodine Binding Sites List in 7rst
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
Go back to
Iodine Binding Sites List in 7rst
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
Go back to
Iodine Binding Sites List in 7rst
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
Go back to
Iodine Binding Sites List in 7rst
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
Go back to
Iodine Binding Sites List in 7rst
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
Go back to
Iodine Binding Sites List in 7rst
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
Go back to
Iodine Binding Sites List in 7rst
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
Go back to
Iodine Binding Sites List in 7rst
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
Go back to
Iodine Binding Sites List in 7rst
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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