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Iodine in PDB 2ips: Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution

Enzymatic activity of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution

All present enzymatic activity of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution:
1.11.1.7;

Protein crystallography data

The structure of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution, PDB code: 2ips was solved by A.K.Singh, N.Singh, S.Sharma, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 17.07 / 3.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.540, 80.590, 77.920, 90.00, 102.69, 90.00
R / Rfree (%) 19.3 / 23.5

Other elements in 2ips:

The structure of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution also contains other interesting chemical elements:

Iron (Fe) 1 atom
Calcium (Ca) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution (pdb code 2ips). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution, PDB code: 2ips:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in 2ips

Go back to Iodine Binding Sites List in 2ips
Iodine binding site 1 out of 6 in the Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I703

b:15.0
occ:1.00
 N A:TRP46 3.5 11.3 1.0
CG1 A:VAL342 3.7 7.6 1.0
N A:VAL342 3.7 8.7 1.0
CB A:VAL342 3.9 8.0 1.0
CH2 A:TRP452 3.9 9.6 1.0
CA A:ARG45 4.0 11.9 1.0
CZ2 A:TRP452 4.1 9.6 1.0
O A:ALA44 4.1 12.5 1.0
CB A:ASN341 4.2 8.9 1.0
N A:LEU47 4.2 10.6 1.0
N A:ASN341 4.2 9.6 1.0
C A:ARG45 4.2 11.6 1.0
CE A:MET446 4.3 8.5 1.0
CB A:TRP46 4.4 10.8 1.0
CA A:TRP46 4.4 10.9 1.0
CA A:VAL342 4.4 8.1 1.0
CD A:ARG45 4.5 11.8 1.0
O A:LEU47 4.5 10.7 1.0
CA A:ASN341 4.5 9.3 1.0
C A:ASN341 4.6 9.1 1.0
SD A:MET446 4.6 8.4 1.0
CB A:SER340 4.7 9.6 1.0
NH1 A:ARG45 4.7 11.5 1.0
C A:TRP46 4.8 10.6 1.0
CB A:ARG45 4.8 11.8 1.0
CG A:TRP46 5.0 10.8 1.0

Iodine binding site 2 out of 6 in 2ips

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Iodine binding site 2 out of 6 in the Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I704

b:31.8
occ:1.00
 OG1 A:THR463 3.3 23.4 1.0
CG2 A:THR463 3.9 23.6 1.0
N A:LYS462 3.9 21.8 1.0
CA A:GLY466 4.0 24.3 1.0
N A:THR463 4.0 23.0 1.0
CB A:THR463 4.1 23.5 1.0
N A:GLY466 4.6 24.3 1.0
CA A:PRO461 4.7 20.9 1.0
CA A:THR463 4.7 23.4 1.0
CA A:LYS462 4.7 22.3 1.0
CB A:LYS462 4.7 22.4 1.0
C A:LYS462 4.8 22.5 1.0
C A:PRO461 4.8 21.2 1.0

Iodine binding site 3 out of 6 in 2ips

Go back to Iodine Binding Sites List in 2ips
Iodine binding site 3 out of 6 in the Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I705

b:32.0
occ:1.00
 NE A:ARG397 3.5 17.2 1.0
O A:GLU363 3.6 36.6 1.0
NH2 A:ARG397 3.7 17.5 1.0
N A:THR560 3.9 29.7 1.0
CG2 A:ILE559 4.0 29.3 1.0
CZ A:ARG397 4.0 17.3 1.0
OG1 A:THR560 4.1 29.7 1.0
CA A:GLU363 4.2 36.0 1.0
CA A:ILE559 4.2 29.4 1.0
N A:LYS561 4.3 29.9 1.0
CG A:LYS561 4.3 30.1 1.0
C A:GLU363 4.3 36.7 1.0
CB A:LYS561 4.3 30.0 1.0
CB A:GLU363 4.4 36.2 1.0
CE2 A:TYR365 4.4 40.5 1.0
CD A:ARG397 4.5 17.3 1.0
C A:ILE559 4.6 29.5 1.0
CB A:ILE559 4.8 29.3 1.0
CD2 A:TYR365 4.8 40.4 1.0
O A:HIS558 4.9 29.4 1.0
CA A:THR560 4.9 29.8 1.0
OE1 A:GLU363 4.9 36.6 1.0
CA A:LYS561 4.9 30.1 1.0
CG A:GLU363 4.9 36.5 1.0

Iodine binding site 4 out of 6 in 2ips

Go back to Iodine Binding Sites List in 2ips
Iodine binding site 4 out of 6 in the Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I706

b:36.0
occ:1.00
 ND2 A:ASN216 2.6 33.0 1.0
N A:PHE229 3.8 35.3 1.0
N A:GLN217 3.9 34.0 1.0
CG A:ASN216 3.9 32.8 1.0
CA A:ASN216 4.1 33.0 1.0
OE1 A:GLU218 4.1 36.5 1.0
CD2 A:PHE229 4.2 35.8 1.0
CA A:PRO228 4.4 34.5 1.0
CB A:PHE229 4.5 35.7 1.0
C A:ASN216 4.5 33.5 1.0
CB A:PRO228 4.6 34.5 1.0
CB A:ASN216 4.6 33.0 1.0
C A:PRO228 4.6 34.8 1.0
CG A:PHE229 4.7 35.8 1.0
CA A:PHE229 4.7 35.7 1.0
OD1 A:ASN216 4.8 32.7 1.0
N A:GLU218 4.8 35.3 1.0
CA A:GLN217 4.9 34.5 1.0
CB A:GLN217 4.9 34.5 1.0

Iodine binding site 5 out of 6 in 2ips

Go back to Iodine Binding Sites List in 2ips
Iodine binding site 5 out of 6 in the Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I707

b:27.2
occ:1.00
 NH2 A:ARG202 3.4 28.0 1.0
CA A:LEU199 4.0 24.2 1.0
CZ A:ARG202 4.0 27.8 1.0
NE A:ARG202 4.1 27.8 1.0
N A:LEU199 4.1 23.9 1.0
CB A:LEU199 4.3 24.4 1.0
CD1 A:LEU199 4.4 24.7 1.0
OG A:SER198 4.4 24.1 1.0
C A:SER198 4.5 23.6 1.0
O A:SER198 4.7 23.4 1.0
CB A:SER198 4.8 23.5 1.0
CB A:ARG202 4.9 27.6 1.0

Iodine binding site 6 out of 6 in 2ips

Go back to Iodine Binding Sites List in 2ips
Iodine binding site 6 out of 6 in the Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I606

b:28.6
occ:1.00
 NZ A:LYS81 3.4 17.3 1.0
ND2 A:ASN80 3.4 16.4 1.0
CB A:ASN80 3.9 16.2 1.0
CG A:GLU77 4.1 14.3 1.0
CG A:PRO145 4.1 24.8 1.0
CG A:ASN80 4.2 16.1 1.0
O A:LYS146 4.2 25.4 1.0
CB A:PRO145 4.4 24.8 1.0
CE A:LYS81 4.5 17.2 1.0
CD A:LYS81 4.8 17.2 1.0
CG A:LYS81 4.8 17.2 1.0
O A:ASN147 4.8 25.7 1.0
CD A:GLU77 5.0 14.3 1.0

Reference:

A.K.Singh, N.Singh, S.Sharma, T.P.Singh. Crystal Structure of A Ternary Complex of Bovine Lactoperoxidase with Thiocyanate and Iodide at 3.1 A Resolution To Be Published.
Page generated: Sun Aug 11 14:01:15 2024

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