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Iodine in PDB 3uba: Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution

Enzymatic activity of Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution

All present enzymatic activity of Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution:
1.11.1.7;

Protein crystallography data

The structure of Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution, PDB code: 3uba was solved by N.Pandey, A.K.Singh, R.P.Singh, M.Sinha, P.Kaur, S.Sharma, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.99 / 2.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.050, 80.230, 76.100, 90.00, 103.33, 90.00
R / Rfree (%) 21.9 / 23.8

Other elements in 3uba:

The structure of Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 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 the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution (pdb code 3uba). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 9 binding sites of Iodine where determined in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution, PDB code: 3uba:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Iodine binding site 1 out of 9 in 3uba

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Iodine binding site 1 out of 9 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 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 the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I607

b:86.1
occ:1.00
 N A:THR560 3.6 63.2 1.0
CA A:ILE559 3.8 55.3 1.0
NE A:ARG397 3.8 47.5 1.0
CG2 A:ILE559 3.9 52.5 1.0
NH2 A:ARG397 4.0 52.3 1.0
O A:GLU363 4.0 62.9 1.0
N A:LYS561 4.0 63.0 1.0
OE1 A:GLU363 4.0 75.9 1.0
C A:ILE559 4.2 59.7 1.0
CB A:ILE559 4.3 53.5 1.0
CD A:LYS561 4.3 68.9 1.0
CB A:LYS561 4.3 66.9 1.0
OG1 A:THR560 4.3 71.1 1.0
CG A:LYS561 4.3 69.3 1.0
CE A:LYS561 4.3 69.0 1.0
CZ A:ARG397 4.4 48.1 1.0
CA A:GLU363 4.4 66.6 1.0
CG1 A:ILE559 4.5 55.2 1.0
CE2 A:TYR365 4.5 53.0 1.0
CB A:GLU363 4.5 68.2 1.0
O A:HIS558 4.6 52.8 1.0
CA A:THR560 4.6 65.4 1.0
NZ A:LYS561 4.6 71.0 1.0
C A:GLU363 4.7 64.0 1.0
C A:THR560 4.7 65.3 1.0
CA A:LYS561 4.8 64.3 1.0
CD A:ARG397 4.9 48.7 1.0
OH A:TYR365 5.0 51.7 1.0
N A:ILE559 5.0 53.0 1.0
CD A:GLU363 5.0 73.6 1.0

Iodine binding site 2 out of 9 in 3uba

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Iodine binding site 2 out of 9 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 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 the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I608

b:77.9
occ:1.00
 ND2 A:ASN80 3.5 45.6 1.0
CB A:ASN80 3.8 45.1 1.0
CG A:PRO145 3.9 41.8 1.0
CG A:GLU77 4.1 55.1 1.0
CG A:ASN80 4.1 47.4 1.0
CB A:PRO145 4.3 44.0 1.0
CE A:LYS81 4.5 48.8 1.0
CA A:GLU77 4.5 44.5 1.0
CB A:ASN147 4.6 59.7 1.0
NZ A:LYS81 4.7 43.7 1.0
CG A:LYS81 4.7 44.7 1.0
CB A:GLU77 4.8 47.5 1.0
O A:GLU77 4.8 45.0 1.0
C A:ASN147 4.8 57.2 1.0
N A:ASP148 4.9 52.4 1.0

Iodine binding site 3 out of 9 in 3uba

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Iodine binding site 3 out of 9 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 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 the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I609

b:69.1
occ:1.00
 N A:THR425 3.4 56.6 1.0
CA A:PRO236 3.8 50.2 1.0
N A:PRO236 3.9 53.9 1.0
CA A:THR425 3.9 61.4 1.0
CG A:PRO236 3.9 52.2 1.0
CB A:PRO236 4.0 49.0 1.0
CB A:PHE239 4.1 44.5 1.0
C A:SER235 4.2 55.1 1.0
CD1 A:PHE239 4.3 43.0 1.0
C A:PRO424 4.3 50.1 1.0
CG A:PHE239 4.3 44.5 1.0
O A:SER235 4.3 55.2 1.0
CA A:PRO424 4.4 49.1 1.0
CD A:PRO236 4.5 52.1 1.0
CB A:PRO234 4.5 61.8 1.0
CB A:PRO424 4.7 48.4 1.0
CG A:PRO234 4.8 63.7 1.0
C A:PRO234 4.8 61.7 1.0
N A:SER235 4.8 59.9 1.0
O A:HOH726 4.8 73.7 1.0
O A:PRO234 4.9 62.1 1.0
OG1 A:THR425 4.9 67.6 1.0
CB A:THR425 5.0 63.4 1.0
C A:THR425 5.0 62.3 1.0
CA A:SER235 5.0 57.5 1.0
CZ A:PHE422 5.0 39.7 1.0

Iodine binding site 4 out of 9 in 3uba

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Iodine binding site 4 out of 9 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 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 the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I610

b:98.8
occ:1.00
 N A:PHE229 3.8 45.9 1.0
OD1 A:ASN216 3.9 59.8 1.0
CG A:ASN216 3.9 58.3 1.0
ND2 A:ASN216 4.0 61.8 1.0
N A:GLN217 4.0 57.3 1.0
CA A:ASN216 4.1 56.6 1.0
CD2 A:PHE229 4.2 57.2 1.0
CA A:PRO228 4.2 41.9 1.0
CB A:PRO228 4.4 37.7 1.0
C A:PRO228 4.5 41.8 1.0
OE2 A:GLU218 4.6 58.6 1.0
CG A:GLU218 4.6 61.5 1.0
CB A:ASN216 4.6 56.9 1.0
CB A:PHE229 4.6 52.9 1.0
C A:ASN216 4.6 56.6 1.0
O A:VAL215 4.7 54.3 1.0
N A:GLU218 4.8 59.1 1.0
CG A:PHE229 4.8 56.7 1.0
CA A:PHE229 4.8 50.1 1.0
O A:PHE229 5.0 51.6 1.0
CE2 A:PHE229 5.0 56.1 1.0

Iodine binding site 5 out of 9 in 3uba

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Iodine binding site 5 out of 9 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 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 the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I611

b:98.8
occ:1.00
 OG1 A:THR463 3.4 48.3 1.0
N A:LYS462 3.6 43.9 1.0
CA A:GLY466 3.8 42.3 1.0
N A:THR463 4.0 51.2 1.0
CA A:PRO461 4.2 42.6 1.0
O A:HOH645 4.2 51.5 1.0
N A:GLY466 4.4 44.3 1.0
C A:PRO461 4.4 40.4 1.0
CA A:LYS462 4.5 49.5 1.0
CB A:THR463 4.5 52.1 1.0
CB A:LYS462 4.6 50.4 1.0
CG2 A:THR463 4.6 51.1 1.0
C A:LYS462 4.7 50.8 1.0
CA A:THR463 4.8 50.4 1.0
C A:GLY466 4.9 42.0 1.0

Iodine binding site 6 out of 9 in 3uba

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Iodine binding site 6 out of 9 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 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 the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I612

b:93.0
occ:0.50
 N A:ALA566 3.3 47.8 1.0
N A:PHE567 3.3 38.3 1.0
CA A:HIS565 3.4 52.3 1.0
C A:HIS565 3.5 50.1 1.0
CB A:HIS565 3.5 56.0 1.0
CD2 A:PHE567 3.7 41.0 1.0
CB A:PHE567 3.8 42.7 1.0
O A:HOH634 4.0 45.8 1.0
CA A:PHE567 4.1 42.8 1.0
CG A:PHE567 4.2 42.5 1.0
O A:HIS565 4.2 50.0 1.0
CA A:ALA566 4.2 44.5 1.0
C A:ALA566 4.3 41.8 1.0
CB A:ASP311 4.3 47.6 1.0
CG A:HIS565 4.6 62.0 1.0
N A:GLN568 4.6 47.5 1.0
ND1 A:HIS565 4.7 63.5 1.0
CG A:ASP311 4.7 51.1 1.0
CB A:ALA566 4.8 46.0 1.0
CE2 A:PHE567 4.8 45.4 1.0
N A:HIS565 4.8 56.9 1.0
C A:PHE567 4.9 45.2 1.0

Iodine binding site 7 out of 9 in 3uba

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Iodine binding site 7 out of 9 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I615

b:48.0
occ:1.00
 N A:TRP46 3.3 35.4 1.0
N A:VAL342 3.6 30.2 1.0
CA A:ARG45 3.7 32.9 1.0
CH2 A:TRP452 3.8 37.5 1.0
CB A:ASN341 3.8 31.5 1.0
O A:ALA44 3.8 34.8 1.0
CE A:MET446 3.9 24.1 1.0
CZ2 A:TRP452 4.0 41.0 1.0
N A:ASN341 4.0 33.6 1.0
C A:ARG45 4.0 35.9 1.0
CG1 A:VAL342 4.0 27.8 1.0
CB A:VAL342 4.1 24.0 1.0
N A:LEU47 4.2 30.3 1.0
CA A:ASN341 4.3 30.6 1.0
CD A:ARG45 4.3 36.0 1.0
CA A:TRP46 4.3 34.1 1.0
O A:LEU47 4.3 34.8 1.0
CB A:TRP46 4.3 32.1 1.0
C A:ASN341 4.4 28.5 1.0
CA A:VAL342 4.5 25.7 1.0
CB A:ARG45 4.6 33.1 1.0
C A:ALA44 4.7 31.8 1.0
NH1 A:ARG45 4.7 31.1 1.0
N A:ARG45 4.7 32.1 1.0
CB A:SER340 4.7 33.7 1.0
C A:TRP46 4.8 34.7 1.0
C A:SER340 4.9 34.7 1.0
SD A:MET446 4.9 32.0 1.0
CG A:TRP46 4.9 31.1 1.0
CZ3 A:TRP452 5.0 37.5 1.0
CG A:ARG45 5.0 31.3 1.0

Iodine binding site 8 out of 9 in 3uba

Go back to Iodine Binding Sites List in 3uba
Iodine binding site 8 out of 9 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I616

b:65.6
occ:1.00
 CZ2 A:TRP530 3.9 51.8 1.0
NE1 A:TRP530 3.9 50.7 1.0
CB A:PHE309 4.0 38.8 1.0
CE2 A:TRP530 4.3 51.5 1.0
CZ2 A:TRP529 4.3 51.4 1.0
O A:GLN305 4.4 46.7 1.0
CA A:ILE306 4.4 48.1 1.0
N A:ARG310 4.5 39.9 1.0
CB A:ARG310 4.7 42.4 1.0
C A:PHE309 4.7 42.4 1.0
O A:ILE306 4.7 51.4 1.0
OE1 A:GLU531 4.8 67.6 1.0
CG1 A:ILE306 4.8 52.1 1.0
CA A:PHE309 4.9 41.2 1.0
C A:GLN305 5.0 45.6 1.0

Iodine binding site 9 out of 9 in 3uba

Go back to Iodine Binding Sites List in 3uba
Iodine binding site 9 out of 9 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of the Complex of Bovine Lactoperoxidase with P- Hydroxycinnamic Acid at 2.6 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I617

b:86.2
occ:1.00
 NH1 A:ARG202 3.2 50.6 1.0
O A:HOH668 4.1 52.4 1.0
CA A:LEU199 4.1 34.0 1.0
CB A:LEU199 4.2 34.0 1.0
N A:LEU199 4.3 35.9 1.0
CZ A:ARG202 4.4 56.2 1.0
CD1 A:LEU199 4.4 32.9 1.0
CD A:ARG202 4.4 55.5 1.0
C A:SEP198 4.6 44.6 1.0
O A:SEP198 4.6 43.6 1.0
NE A:ARG202 4.9 57.1 1.0
CG A:LEU199 4.9 34.0 1.0

Reference:

N.Pandey, A.K.Singh, R.P.Singh, M.Sinha, P.Kaur, S.Sharma, T.P.Singh. Crystal Structure of the Complex of Bovine Lactoperoxidase with P-Hydroxycinnamic Acid at 2.6 A Resolution To Be Published.
Page generated: Sun Aug 11 16:53:39 2024

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